# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.167413122951984*${_u_distance} variable latticeconst_converted equal 3.167413122951984*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16741312295198 Lattice spacing in x,y,z = 3.1674131 3.1674131 3.1674131 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.674131 31.674131 31.674131) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ParkFellingerLenosky_2012_Mo__MO_269937397263_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31777.0908166668 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*1*${_u_distance}) variable V0_metal equal 31777.0908166668/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31777.0908166668*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31777.0908166668 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13559.008 -13559.008 -13634.755 -13634.755 293.15 293.15 31777.091 31777.091 2546.0514 2546.0514 1000 -13482.51 -13482.51 -13556.574 -13556.574 286.63313 286.63313 31989.635 31989.635 -4177.02 -4177.02 Loop time of 234.961 on 1 procs for 1000 steps with 2000 atoms Performance: 0.368 ns/day, 65.267 hours/ns, 4.256 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 234.75 | 234.75 | 234.75 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066317 | 0.066317 | 0.066317 | 0.0 | 0.03 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.13276 | 0.13276 | 0.13276 | 0.0 | 0.06 Other | | 0.01133 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 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: 272000.0 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.138 | 4.138 | 4.138 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13482.51 -13482.51 -13556.574 -13556.574 286.63313 286.63313 31989.635 31989.635 -4177.02 -4177.02 2000 -13480.705 -13480.705 -13554.468 -13554.468 285.47006 285.47006 31915.589 31915.589 1205.8947 1205.8947 Loop time of 229.364 on 1 procs for 1000 steps with 2000 atoms Performance: 0.377 ns/day, 63.712 hours/ns, 4.360 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.16 | 229.16 | 229.16 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027297 | 0.027297 | 0.027297 | 0.0 | 0.01 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.16692 | 0.16692 | 0.16692 | 0.0 | 0.07 Other | | 0.01141 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4406.00 ave 4406 max 4406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269878.0 ave 269878 max 269878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269878 Ave neighs/atom = 134.93900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13480.705 -13480.705 -13554.468 -13554.468 285.47006 285.47006 31915.589 31915.589 1205.8947 1205.8947 3000 -13484.174 -13484.174 -13562.591 -13562.591 303.48023 303.48023 31936.976 31936.976 -1131.308 -1131.308 Loop time of 227.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.380 ns/day, 63.233 hours/ns, 4.393 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.35 | 227.35 | 227.35 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055922 | 0.055922 | 0.055922 | 0.0 | 0.02 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.19787 | 0.19787 | 0.19787 | 0.0 | 0.09 Other | | 0.03143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455.00 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269834.0 ave 269834 max 269834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269834 Ave neighs/atom = 134.91700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13484.174 -13484.174 -13562.591 -13562.591 303.48023 303.48023 31936.976 31936.976 -1131.308 -1131.308 4000 -13479.785 -13479.785 -13559.433 -13559.433 308.24661 308.24661 31910.306 31910.306 1499.3457 1499.3457 Loop time of 225.681 on 1 procs for 1000 steps with 2000 atoms Performance: 0.383 ns/day, 62.689 hours/ns, 4.431 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.43 | 225.43 | 225.43 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047453 | 0.047453 | 0.047453 | 0.0 | 0.02 Output | 4.31e-05 | 4.31e-05 | 4.31e-05 | 0.0 | 0.00 Modify | 0.19729 | 0.19729 | 0.19729 | 0.0 | 0.09 Other | | 0.01154 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457.00 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270348.0 ave 270348 max 270348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270348 Ave neighs/atom = 135.17400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13479.785 -13479.785 -13559.433 -13559.433 308.24661 308.24661 31910.306 31910.306 1499.3457 1499.3457 5000 -13483.548 -13483.548 -13554.817 -13554.817 275.81817 275.81817 31933.643 31933.643 405.83927 405.83927 Loop time of 210.628 on 1 procs for 1000 steps with 2000 atoms Performance: 0.410 ns/day, 58.508 hours/ns, 4.748 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 210.38 | 210.38 | 210.38 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027205 | 0.027205 | 0.027205 | 0.0 | 0.01 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.16713 | 0.16713 | 0.16713 | 0.0 | 0.08 Other | | 0.05142 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4430.00 ave 4430 max 4430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270420.0 ave 270420 max 270420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270420 Ave neighs/atom = 135.21000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 286.235504396468, Press = 381.614020341074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13483.548 -13483.548 -13554.817 -13554.817 275.81817 275.81817 31933.643 31933.643 405.83927 405.83927 6000 -13481.721 -13481.721 -13559.922 -13559.922 302.64433 302.64433 31903.71 31903.71 2044.7596 2044.7596 Loop time of 197.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.438 ns/day, 54.762 hours/ns, 5.072 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.95 | 196.95 | 196.95 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047363 | 0.047363 | 0.047363 | 0.0 | 0.02 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11118 | 0.11118 | 0.11118 | 0.0 | 0.06 Other | | 0.03151 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444.00 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270090.0 ave 270090 max 270090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270090 Ave neighs/atom = 135.04500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.183638981205, Press = 25.7647992303283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13481.721 -13481.721 -13559.922 -13559.922 302.64433 302.64433 31903.71 31903.71 2044.7596 2044.7596 7000 -13481.667 -13481.667 -13564.457 -13564.457 320.40265 320.40265 31961.631 31961.631 -2696.1947 -2696.1947 Loop time of 185.642 on 1 procs for 1000 steps with 2000 atoms Performance: 0.465 ns/day, 51.567 hours/ns, 5.387 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.51 | 185.51 | 185.51 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027178 | 0.027178 | 0.027178 | 0.0 | 0.01 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.091256 | 0.091256 | 0.091256 | 0.0 | 0.05 Other | | 0.01119 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475.00 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270290.0 ave 270290 max 270290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270290 Ave neighs/atom = 135.14500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.850773194572, Press = 17.5017684121628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13481.667 -13481.667 -13564.457 -13564.457 320.40265 320.40265 31961.631 31961.631 -2696.1947 -2696.1947 8000 -13481.188 -13481.188 -13555.911 -13555.911 289.1861 289.1861 31899.166 31899.166 2463.9937 2463.9937 Loop time of 176.615 on 1 procs for 1000 steps with 2000 atoms Performance: 0.489 ns/day, 49.060 hours/ns, 5.662 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.38 | 176.38 | 176.38 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037324 | 0.037324 | 0.037324 | 0.0 | 0.02 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.18259 | 0.18259 | 0.18259 | 0.0 | 0.10 Other | | 0.01129 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437.00 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270484.0 ave 270484 max 270484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270484 Ave neighs/atom = 135.24200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.382789290384, Press = 16.5531196114509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13481.188 -13481.188 -13555.911 -13555.911 289.1861 289.1861 31899.166 31899.166 2463.9937 2463.9937 9000 -13482.442 -13482.442 -13558.98 -13558.98 296.21162 296.21162 31951.01 31951.01 -1694.4257 -1694.4257 Loop time of 177.578 on 1 procs for 1000 steps with 2000 atoms Performance: 0.487 ns/day, 49.327 hours/ns, 5.631 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.44 | 177.44 | 177.44 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028368 | 0.028368 | 0.028368 | 0.0 | 0.02 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.1002 | 0.1002 | 0.1002 | 0.0 | 0.06 Other | | 0.01142 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482.00 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270046.0 ave 270046 max 270046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270046 Ave neighs/atom = 135.02300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.241371678014, Press = 1.03520115680338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13482.442 -13482.442 -13558.98 -13558.98 296.21162 296.21162 31951.01 31951.01 -1694.4257 -1694.4257 10000 -13482.136 -13482.136 -13558.388 -13558.388 295.10208 295.10208 31956.283 31956.283 -2162.5265 -2162.5265 Loop time of 168.005 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.668 hours/ns, 5.952 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.85 | 167.85 | 167.85 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032374 | 0.032374 | 0.032374 | 0.0 | 0.02 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.07 Other | | 0.01133 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4496.00 ave 4496 max 4496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270226.0 ave 270226 max 270226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270226 Ave neighs/atom = 135.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.393572881871, Press = 7.93373490604093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13482.136 -13482.136 -13558.388 -13558.388 295.10208 295.10208 31956.283 31956.283 -2162.5265 -2162.5265 11000 -13481.833 -13481.833 -13554.114 -13554.114 279.73242 279.73242 31896.83 31896.83 2923.9192 2923.9192 Loop time of 168.081 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.689 hours/ns, 5.950 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.89 | 167.89 | 167.89 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02707 | 0.02707 | 0.02707 | 0.0 | 0.02 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.13616 | 0.13616 | 0.13616 | 0.0 | 0.08 Other | | 0.03129 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4424.00 ave 4424 max 4424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270050.0 ave 270050 max 270050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270050 Ave neighs/atom = 135.02500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.677394722294, Press = 12.943022627582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13481.833 -13481.833 -13554.114 -13554.114 279.73242 279.73242 31896.83 31896.83 2923.9192 2923.9192 12000 -13482.896 -13482.896 -13555.127 -13555.127 279.54074 279.54074 31923.299 31923.299 758.28242 758.28242 Loop time of 170.525 on 1 procs for 1000 steps with 2000 atoms Performance: 0.507 ns/day, 47.368 hours/ns, 5.864 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.29 | 170.29 | 170.29 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047736 | 0.047736 | 0.047736 | 0.0 | 0.03 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.1517 | 0.1517 | 0.1517 | 0.0 | 0.09 Other | | 0.03139 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4526.00 ave 4526 max 4526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270040.0 ave 270040 max 270040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270040 Ave neighs/atom = 135.02000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.814411943716, Press = 6.37792869341909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13482.896 -13482.896 -13555.127 -13555.127 279.54074 279.54074 31923.299 31923.299 758.28242 758.28242 13000 -13483.778 -13483.778 -13555.748 -13555.748 278.53411 278.53411 31920.994 31920.994 876.47057 876.47057 Loop time of 168.359 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.766 hours/ns, 5.940 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.19 | 168.19 | 168.19 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027776 | 0.027776 | 0.027776 | 0.0 | 0.02 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.1315 | 0.1315 | 0.1315 | 0.0 | 0.08 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531.00 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269794.0 ave 269794 max 269794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269794 Ave neighs/atom = 134.89700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.657515230813, Press = 5.01436650089684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13483.778 -13483.778 -13555.748 -13555.748 278.53411 278.53411 31920.994 31920.994 876.47057 876.47057 14000 -13484.058 -13484.058 -13558.158 -13558.158 286.7742 286.7742 31935.868 31935.868 -484.54205 -484.54205 Loop time of 169.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.509 ns/day, 47.143 hours/ns, 5.892 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 169.54 | 169.54 | 169.54 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047172 | 0.047172 | 0.047172 | 0.0 | 0.03 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.091537 | 0.091537 | 0.091537 | 0.0 | 0.05 Other | | 0.04134 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449.00 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269978.0 ave 269978 max 269978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269978 Ave neighs/atom = 134.98900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.345879122519, Press = 1.71158110835677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13484.058 -13484.058 -13558.158 -13558.158 286.7742 286.7742 31935.868 31935.868 -484.54205 -484.54205 15000 -13483.461 -13483.461 -13556.571 -13556.571 282.94315 282.94315 31890.835 31890.835 3113.1135 3113.1135 Loop time of 168.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.513 ns/day, 46.749 hours/ns, 5.942 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.12 | 168.12 | 168.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027873 | 0.027873 | 0.027873 | 0.0 | 0.02 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14058 | 0.14058 | 0.14058 | 0.0 | 0.08 Other | | 0.01137 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4531.00 ave 4531 max 4531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270314.0 ave 270314 max 270314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270314 Ave neighs/atom = 135.15700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.335505814723, Press = 7.79180594432182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13483.461 -13483.461 -13556.571 -13556.571 282.94315 282.94315 31890.835 31890.835 3113.1135 3113.1135 16000 -13481.259 -13481.259 -13556.022 -13556.022 289.33937 289.33937 31942.87 31942.87 -970.05109 -970.05109 Loop time of 163.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.529 ns/day, 45.362 hours/ns, 6.124 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.12 | 163.12 | 163.12 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058548 | 0.058548 | 0.058548 | 0.0 | 0.04 Output | 8.23e-05 | 8.23e-05 | 8.23e-05 | 0.0 | 0.00 Modify | 0.11157 | 0.11157 | 0.11157 | 0.0 | 0.07 Other | | 0.01121 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480.00 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270064.0 ave 270064 max 270064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270064 Ave neighs/atom = 135.03200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.518813266262, Press = -4.35688290833681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13481.259 -13481.259 -13556.022 -13556.022 289.33937 289.33937 31942.87 31942.87 -970.05109 -970.05109 17000 -13484.193 -13484.193 -13556.082 -13556.082 278.21963 278.21963 31929.651 31929.651 -108.78168 -108.78168 Loop time of 166.657 on 1 procs for 1000 steps with 2000 atoms Performance: 0.518 ns/day, 46.294 hours/ns, 6.000 timesteps/s 73.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 166.47 | 166.47 | 166.47 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058304 | 0.058304 | 0.058304 | 0.0 | 0.03 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.1141 | 0.1141 | 0.1141 | 0.0 | 0.07 Other | | 0.01137 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494.00 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269750.0 ave 269750 max 269750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269750 Ave neighs/atom = 134.87500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.519873031873, Press = 4.57625992852036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13484.193 -13484.193 -13556.082 -13556.082 278.21963 278.21963 31929.651 31929.651 -108.78168 -108.78168 18000 -13482.956 -13482.956 -13560.959 -13560.959 301.88098 301.88098 31933.833 31933.833 -413.59228 -413.59228 Loop time of 159.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.277 hours/ns, 6.274 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.24 | 159.24 | 159.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0276 | 0.0276 | 0.0276 | 0.0 | 0.02 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.11292 | 0.11292 | 0.11292 | 0.0 | 0.07 Other | | 0.01139 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4464.00 ave 4464 max 4464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269966.0 ave 269966 max 269966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269966 Ave neighs/atom = 134.98300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.635654853403, Press = -0.657684687371248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13482.956 -13482.956 -13560.959 -13560.959 301.88098 301.88098 31933.833 31933.833 -413.59228 -413.59228 19000 -13481.646 -13481.646 -13555.999 -13555.999 287.75211 287.75211 31949.977 31949.977 -1328.6697 -1328.6697 Loop time of 190.486 on 1 procs for 1000 steps with 2000 atoms Performance: 0.454 ns/day, 52.913 hours/ns, 5.250 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.29 | 190.29 | 190.29 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047449 | 0.047449 | 0.047449 | 0.0 | 0.02 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.13605 | 0.13605 | 0.13605 | 0.0 | 0.07 Other | | 0.0112 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532.00 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270060.0 ave 270060 max 270060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270060 Ave neighs/atom = 135.03000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.637271640933, Press = 3.00729963556268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13481.646 -13481.646 -13555.999 -13555.999 287.75211 287.75211 31949.977 31949.977 -1328.6697 -1328.6697 20000 -13483.544 -13483.544 -13557.973 -13557.973 288.04783 288.04783 31927.558 31927.558 -37.105132 -37.105132 Loop time of 204.091 on 1 procs for 1000 steps with 2000 atoms Performance: 0.423 ns/day, 56.692 hours/ns, 4.900 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.92 | 203.92 | 203.92 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027162 | 0.027162 | 0.027162 | 0.0 | 0.01 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.06 Other | | 0.01114 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461.00 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269830.0 ave 269830 max 269830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269830 Ave neighs/atom = 134.91500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.796450818053, Press = 4.93893205996237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13483.544 -13483.544 -13557.973 -13557.973 288.04783 288.04783 31927.558 31927.558 -37.105132 -37.105132 21000 -13483.98 -13483.98 -13557.082 -13557.082 282.90959 282.90959 31918.759 31918.759 873.60201 873.60201 Loop time of 202.679 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.300 hours/ns, 4.934 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.44 | 202.44 | 202.44 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046721 | 0.046721 | 0.046721 | 0.0 | 0.02 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.1802 | 0.1802 | 0.1802 | 0.0 | 0.09 Other | | 0.01105 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471.00 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270218.0 ave 270218 max 270218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270218 Ave neighs/atom = 135.10900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.828415798882, Press = 0.353038617371006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13483.98 -13483.98 -13557.082 -13557.082 282.90959 282.90959 31918.759 31918.759 873.60201 873.60201 22000 -13480.195 -13480.195 -13556.602 -13556.602 295.70324 295.70324 31925.074 31925.074 554.66061 554.66061 Loop time of 202.775 on 1 procs for 1000 steps with 2000 atoms Performance: 0.426 ns/day, 56.326 hours/ns, 4.932 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 202.65 | 202.65 | 202.65 | 0.0 | 99.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027023 | 0.027023 | 0.027023 | 0.0 | 0.01 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.091047 | 0.091047 | 0.091047 | 0.0 | 0.04 Other | | 0.01143 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4489.00 ave 4489 max 4489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270082.0 ave 270082 max 270082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270082 Ave neighs/atom = 135.04100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.902081512997, Press = 2.94764759370473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13480.195 -13480.195 -13556.602 -13556.602 295.70324 295.70324 31925.074 31925.074 554.66061 554.66061 23000 -13484.864 -13484.864 -13559.697 -13559.697 289.61108 289.61108 31913.672 31913.672 1115.9032 1115.9032 Loop time of 208.71 on 1 procs for 1000 steps with 2000 atoms Performance: 0.414 ns/day, 57.975 hours/ns, 4.791 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 208.54 | 208.54 | 208.54 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046808 | 0.046808 | 0.046808 | 0.0 | 0.02 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.092521 | 0.092521 | 0.092521 | 0.0 | 0.04 Other | | 0.0312 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442.00 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269968.0 ave 269968 max 269968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269968 Ave neighs/atom = 134.98400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.917260159926, Press = -3.04343743311291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13484.864 -13484.864 -13559.697 -13559.697 289.61108 289.61108 31913.672 31913.672 1115.9032 1115.9032 24000 -13481.805 -13481.805 -13560.603 -13560.603 304.9558 304.9558 31955.642 31955.642 -2089.5852 -2089.5852 Loop time of 203.361 on 1 procs for 1000 steps with 2000 atoms Performance: 0.425 ns/day, 56.489 hours/ns, 4.917 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.16 | 203.16 | 203.16 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026962 | 0.026962 | 0.026962 | 0.0 | 0.01 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16551 | 0.16551 | 0.16551 | 0.0 | 0.08 Other | | 0.0109 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500.00 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270402.0 ave 270402 max 270402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270402 Ave neighs/atom = 135.20100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.016855394986, Press = 3.14999123866657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13481.805 -13481.805 -13560.603 -13560.603 304.9558 304.9558 31955.642 31955.642 -2089.5852 -2089.5852 25000 -13482.463 -13482.463 -13556.739 -13556.739 287.45717 287.45717 31908.049 31908.049 1627.9653 1627.9653 Loop time of 247.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.349 ns/day, 68.732 hours/ns, 4.041 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 247.21 | 247.21 | 247.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040176 | 0.040176 | 0.040176 | 0.0 | 0.02 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.15928 | 0.15928 | 0.15928 | 0.0 | 0.06 Other | | 0.031 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4401.00 ave 4401 max 4401 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270064.0 ave 270064 max 270064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270064 Ave neighs/atom = 135.03200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.054160582119, Press = -0.223098486334941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13482.463 -13482.463 -13556.739 -13556.739 287.45717 287.45717 31908.049 31908.049 1627.9653 1627.9653 26000 -13483.459 -13483.459 -13558.246 -13558.246 289.43537 289.43537 31950.423 31950.423 -1752.4335 -1752.4335 Loop time of 259.084 on 1 procs for 1000 steps with 2000 atoms Performance: 0.333 ns/day, 71.968 hours/ns, 3.860 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.79 | 258.79 | 258.79 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031785 | 0.031785 | 0.031785 | 0.0 | 0.01 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.24973 | 0.24973 | 0.24973 | 0.0 | 0.10 Other | | 0.01087 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4499.00 ave 4499 max 4499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269914.0 ave 269914 max 269914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269914 Ave neighs/atom = 134.95700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.177839468067, Press = 1.68143795164132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13483.459 -13483.459 -13558.246 -13558.246 289.43537 289.43537 31950.423 31950.423 -1752.4335 -1752.4335 27000 -13481.177 -13481.177 -13561.744 -13561.744 311.80315 311.80315 31915.662 31915.662 897.8141 897.8141 Loop time of 256.56 on 1 procs for 1000 steps with 2000 atoms Performance: 0.337 ns/day, 71.267 hours/ns, 3.898 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.26 | 256.26 | 256.26 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10703 | 0.10703 | 0.10703 | 0.0 | 0.04 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.17873 | 0.17873 | 0.17873 | 0.0 | 0.07 Other | | 0.01097 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415.00 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270086.0 ave 270086 max 270086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270086 Ave neighs/atom = 135.04300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.165630600111, Press = 1.90897281636737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13481.177 -13481.177 -13561.744 -13561.744 311.80315 311.80315 31915.662 31915.662 897.8141 897.8141 28000 -13483.907 -13483.907 -13557.837 -13557.837 286.11563 286.11563 31965.829 31965.829 -2721.9276 -2721.9276 Loop time of 260.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.332 ns/day, 72.306 hours/ns, 3.842 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260 | 260 | 260 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046822 | 0.046822 | 0.046822 | 0.0 | 0.02 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.22254 | 0.22254 | 0.22254 | 0.0 | 0.09 Other | | 0.03098 | | | 0.01 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4482.00 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270454.0 ave 270454 max 270454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270454 Ave neighs/atom = 135.22700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.12618115583, Press = 0.650155214393691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13483.907 -13483.907 -13557.837 -13557.837 286.11563 286.11563 31965.829 31965.829 -2721.9276 -2721.9276 29000 -13480.897 -13480.897 -13555.527 -13555.527 288.82678 288.82678 31892.682 31892.682 2949.5172 2949.5172 Loop time of 254.9 on 1 procs for 1000 steps with 2000 atoms Performance: 0.339 ns/day, 70.806 hours/ns, 3.923 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.71 | 254.71 | 254.71 | 0.0 | 99.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026491 | 0.026491 | 0.026491 | 0.0 | 0.01 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15079 | 0.15079 | 0.15079 | 0.0 | 0.06 Other | | 0.01101 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4423.00 ave 4423 max 4423 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269940.0 ave 269940 max 269940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269940 Ave neighs/atom = 134.97000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010392111908, Press = 2.71279108989139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.139 | 4.139 | 4.139 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13480.897 -13480.897 -13555.527 -13555.527 288.82678 288.82678 31892.682 31892.682 2949.5172 2949.5172 30000 -13483.868 -13483.868 -13559.345 -13559.345 292.10065 292.10065 31955.094 31955.094 -2040.6012 -2040.6012 Loop time of 249.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.346 ns/day, 69.300 hours/ns, 4.008 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.21 | 249.21 | 249.21 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078224 | 0.078224 | 0.078224 | 0.0 | 0.03 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.18374 | 0.18374 | 0.18374 | 0.0 | 0.07 Other | | 0.01106 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474.00 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270062.0 ave 270062 max 270062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270062 Ave neighs/atom = 135.03100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 31929.7239128947 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0