# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650807976723*${_u_distance} variable latticeconst_converted equal 4.044650807976723*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465080797672 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.007 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KoShimLee_2011_AlH__MO_127847080751_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66167.2521387954 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*1*${_u_distance}) variable V0_metal equal 66167.2521387954/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2521387954*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2521387954 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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 = 6.7 ghost atom cutoff = 6.7 binsize = 3.35, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13278.129 -13278.129 -13440 -13440 313.15 313.15 66167.252 66167.252 2613.0266 2613.0266 1000 -13098.01 -13098.01 -13268.515 -13268.515 329.85292 329.85292 67537.287 67537.287 -684.14983 -684.14983 Loop time of 86.4122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.000 ns/day, 24.003 hours/ns, 11.572 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 | 86.152 | 86.152 | 86.152 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039649 | 0.039649 | 0.039649 | 0.0 | 0.05 Output | 6.15e-05 | 6.15e-05 | 6.15e-05 | 0.0 | 0.00 Modify | 0.20188 | 0.20188 | 0.20188 | 0.0 | 0.23 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13098.01 -13098.01 -13268.515 -13268.515 329.85292 329.85292 67537.287 67537.287 -684.14983 -684.14983 2000 -13115.997 -13115.997 -13275.359 -13275.359 308.29717 308.29717 67450.683 67450.683 -367.25719 -367.25719 Loop time of 94.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.199 hours/ns, 10.603 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.075 | 94.075 | 94.075 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039516 | 0.039516 | 0.039516 | 0.0 | 0.04 Output | 5.65e-05 | 5.65e-05 | 5.65e-05 | 0.0 | 0.00 Modify | 0.18278 | 0.18278 | 0.18278 | 0.0 | 0.19 Other | | 0.01906 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309542.0 ave 309542 max 309542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309542 Ave neighs/atom = 77.385500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13115.997 -13115.997 -13275.359 -13275.359 308.29717 308.29717 67450.683 67450.683 -367.25719 -367.25719 3000 -13103.79 -13103.79 -13261.847 -13261.847 305.77024 305.77024 67429.746 67429.746 751.5337 751.5337 Loop time of 93.2326 on 1 procs for 1000 steps with 4000 atoms Performance: 0.927 ns/day, 25.898 hours/ns, 10.726 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.992 | 92.992 | 92.992 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.04 Output | 6.88e-05 | 6.88e-05 | 6.88e-05 | 0.0 | 0.00 Modify | 0.18181 | 0.18181 | 0.18181 | 0.0 | 0.20 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309624.0 ave 309624 max 309624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309624 Ave neighs/atom = 77.406000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13103.79 -13103.79 -13261.847 -13261.847 305.77024 305.77024 67429.746 67429.746 751.5337 751.5337 4000 -13113.018 -13113.018 -13271.11 -13271.11 305.84093 305.84093 67427.6 67427.6 102.02247 102.02247 Loop time of 93.5129 on 1 procs for 1000 steps with 4000 atoms Performance: 0.924 ns/day, 25.976 hours/ns, 10.694 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.231 | 93.231 | 93.231 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039224 | 0.039224 | 0.039224 | 0.0 | 0.04 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.22406 | 0.22406 | 0.22406 | 0.0 | 0.24 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309276.0 ave 309276 max 309276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309276 Ave neighs/atom = 77.319000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13113.018 -13113.018 -13271.11 -13271.11 305.84093 305.84093 67427.6 67427.6 102.02247 102.02247 5000 -13107.987 -13107.987 -13267.709 -13267.709 308.99219 308.99219 67511.884 67511.884 -544.97429 -544.97429 Loop time of 94.2956 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.193 hours/ns, 10.605 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.997 | 93.997 | 93.997 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060075 | 0.060075 | 0.060075 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.21846 | 0.21846 | 0.21846 | 0.0 | 0.23 Other | | 0.01974 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309494.0 ave 309494 max 309494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309494 Ave neighs/atom = 77.373500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.133002851332, Press = -186.988478187779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13107.987 -13107.987 -13267.709 -13267.709 308.99219 308.99219 67511.884 67511.884 -544.97429 -544.97429 6000 -13108.827 -13108.827 -13270.895 -13270.895 313.53185 313.53185 67454.566 67454.566 -80.475161 -80.475161 Loop time of 94.6897 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.303 hours/ns, 10.561 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.356 | 94.356 | 94.356 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055669 | 0.055669 | 0.055669 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25861 | 0.25861 | 0.25861 | 0.0 | 0.27 Other | | 0.01918 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309468.0 ave 309468 max 309468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309468 Ave neighs/atom = 77.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.762124794921, Press = 31.0721804590346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13108.827 -13108.827 -13270.895 -13270.895 313.53185 313.53185 67454.566 67454.566 -80.475161 -80.475161 7000 -13109.975 -13109.975 -13273.11 -13273.11 315.59709 315.59709 67300.236 67300.236 1537.7621 1537.7621 Loop time of 89.7111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.963 ns/day, 24.920 hours/ns, 11.147 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.443 | 89.443 | 89.443 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039045 | 0.039045 | 0.039045 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.20963 | 0.20963 | 0.20963 | 0.0 | 0.23 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309532.0 ave 309532 max 309532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309532 Ave neighs/atom = 77.383000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.18032440727, Press = -9.31595054443392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13109.975 -13109.975 -13273.11 -13273.11 315.59709 315.59709 67300.236 67300.236 1537.7621 1537.7621 8000 -13108.808 -13108.808 -13271.001 -13271.001 313.77342 313.77342 67487.068 67487.068 -508.03815 -508.03815 Loop time of 92.4318 on 1 procs for 1000 steps with 4000 atoms Performance: 0.935 ns/day, 25.675 hours/ns, 10.819 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.156 | 92.156 | 92.156 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039717 | 0.039717 | 0.039717 | 0.0 | 0.04 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.18817 | 0.18817 | 0.18817 | 0.0 | 0.20 Other | | 0.0482 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309898.0 ave 309898 max 309898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309898 Ave neighs/atom = 77.474500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.850365845952, Press = -10.6065557979151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13108.808 -13108.808 -13271.001 -13271.001 313.77342 313.77342 67487.068 67487.068 -508.03815 -508.03815 9000 -13114.435 -13114.435 -13276.51 -13276.51 313.54624 313.54624 67465.516 67465.516 -604.51924 -604.51924 Loop time of 94.8557 on 1 procs for 1000 steps with 4000 atoms Performance: 0.911 ns/day, 26.349 hours/ns, 10.542 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.488 | 94.488 | 94.488 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099433 | 0.099433 | 0.099433 | 0.0 | 0.10 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24919 | 0.24919 | 0.24919 | 0.0 | 0.26 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309412.0 ave 309412 max 309412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309412 Ave neighs/atom = 77.353000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.670546672657, Press = 0.489556817745118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13114.435 -13114.435 -13276.51 -13276.51 313.54624 313.54624 67465.516 67465.516 -604.51924 -604.51924 10000 -13108.126 -13108.126 -13271.045 -13271.045 315.17969 315.17969 67422.441 67422.441 204.65191 204.65191 Loop time of 92.9137 on 1 procs for 1000 steps with 4000 atoms Performance: 0.930 ns/day, 25.809 hours/ns, 10.763 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.632 | 92.632 | 92.632 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040151 | 0.040151 | 0.040151 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.2085 | 0.2085 | 0.2085 | 0.0 | 0.22 Other | | 0.03313 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309794.0 ave 309794 max 309794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309794 Ave neighs/atom = 77.448500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.466849563681, Press = 0.129874919321559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13108.126 -13108.126 -13271.045 -13271.045 315.17969 315.17969 67422.441 67422.441 204.65191 204.65191 11000 -13109.867 -13109.867 -13273.723 -13273.723 316.99138 316.99138 67422.043 67422.043 98.718587 98.718587 Loop time of 95.4299 on 1 procs for 1000 steps with 4000 atoms Performance: 0.905 ns/day, 26.508 hours/ns, 10.479 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.114 | 95.114 | 95.114 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039494 | 0.039494 | 0.039494 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.23727 | 0.23727 | 0.23727 | 0.0 | 0.25 Other | | 0.03921 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309544.0 ave 309544 max 309544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309544 Ave neighs/atom = 77.386000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.429625051689, Press = -3.78728219444068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13109.867 -13109.867 -13273.723 -13273.723 316.99138 316.99138 67422.043 67422.043 98.718587 98.718587 12000 -13108.156 -13108.156 -13269.991 -13269.991 313.08003 313.08003 67573.586 67573.586 -1369.7524 -1369.7524 Loop time of 85.4509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.011 ns/day, 23.736 hours/ns, 11.703 timesteps/s 85.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.183 | 85.183 | 85.183 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039036 | 0.039036 | 0.039036 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.20955 | 0.20955 | 0.20955 | 0.0 | 0.25 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309820.0 ave 309820 max 309820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309820 Ave neighs/atom = 77.455000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.831535213519, Press = -5.81650159919987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13108.156 -13108.156 -13269.991 -13269.991 313.08003 313.08003 67573.586 67573.586 -1369.7524 -1369.7524 13000 -13108.533 -13108.533 -13271.136 -13271.136 314.56788 314.56788 67492.654 67492.654 -547.59124 -547.59124 Loop time of 86.8136 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.115 hours/ns, 11.519 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.513 | 86.513 | 86.513 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043387 | 0.043387 | 0.043387 | 0.0 | 0.05 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.2372 | 0.2372 | 0.2372 | 0.0 | 0.27 Other | | 0.01956 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309468.0 ave 309468 max 309468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309468 Ave neighs/atom = 77.367000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.887095588727, Press = 5.51989924675571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13108.533 -13108.533 -13271.136 -13271.136 314.56788 314.56788 67492.654 67492.654 -547.59124 -547.59124 14000 -13103.846 -13103.846 -13270.273 -13270.273 321.96385 321.96385 67393.611 67393.611 664.17163 664.17163 Loop time of 86.332 on 1 procs for 1000 steps with 4000 atoms Performance: 1.001 ns/day, 23.981 hours/ns, 11.583 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.06 | 86.06 | 86.06 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039474 | 0.039474 | 0.039474 | 0.0 | 0.05 Output | 3.94e-05 | 3.94e-05 | 3.94e-05 | 0.0 | 0.00 Modify | 0.19292 | 0.19292 | 0.19292 | 0.0 | 0.22 Other | | 0.0393 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309494.0 ave 309494 max 309494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309494 Ave neighs/atom = 77.373500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.158475609156, Press = -0.784925116767954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13103.846 -13103.846 -13270.273 -13270.273 321.96385 321.96385 67393.611 67393.611 664.17163 664.17163 15000 -13111.224 -13111.224 -13272.682 -13272.682 312.3508 312.3508 67454.3 67454.3 -225.73009 -225.73009 Loop time of 89.9744 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.993 hours/ns, 11.114 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.694 | 89.694 | 89.694 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039328 | 0.039328 | 0.039328 | 0.0 | 0.04 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.22204 | 0.22204 | 0.22204 | 0.0 | 0.25 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309706.0 ave 309706 max 309706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309706 Ave neighs/atom = 77.426500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.222532463582, Press = -3.1173033395871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13111.224 -13111.224 -13272.682 -13272.682 312.3508 312.3508 67454.3 67454.3 -225.73009 -225.73009 16000 -13103.856 -13103.856 -13266.842 -13266.842 315.30738 315.30738 67557.141 67557.141 -933.58309 -933.58309 Loop time of 86.1282 on 1 procs for 1000 steps with 4000 atoms Performance: 1.003 ns/day, 23.924 hours/ns, 11.611 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.894 | 85.894 | 85.894 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046843 | 0.046843 | 0.046843 | 0.0 | 0.05 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.16873 | 0.16873 | 0.16873 | 0.0 | 0.20 Other | | 0.01903 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309566.0 ave 309566 max 309566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309566 Ave neighs/atom = 77.391500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.350582642774, Press = 0.272820762135432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13103.856 -13103.856 -13266.842 -13266.842 315.30738 315.30738 67557.141 67557.141 -933.58309 -933.58309 17000 -13110.596 -13110.596 -13270.692 -13270.692 309.71576 309.71576 67391.032 67391.032 587.6437 587.6437 Loop time of 84.2474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.026 ns/day, 23.402 hours/ns, 11.870 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.891 | 83.891 | 83.891 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039623 | 0.039623 | 0.039623 | 0.0 | 0.05 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.25777 | 0.25777 | 0.25777 | 0.0 | 0.31 Other | | 0.05913 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309354.0 ave 309354 max 309354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309354 Ave neighs/atom = 77.338500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.402920463078, Press = 3.14846148095464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13110.596 -13110.596 -13270.692 -13270.692 309.71576 309.71576 67391.032 67391.032 587.6437 587.6437 18000 -13108.226 -13108.226 -13271.186 -13271.186 315.25658 315.25658 67393.442 67393.442 603.95366 603.95366 Loop time of 86.9195 on 1 procs for 1000 steps with 4000 atoms Performance: 0.994 ns/day, 24.144 hours/ns, 11.505 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.674 | 86.674 | 86.674 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039117 | 0.039117 | 0.039117 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18756 | 0.18756 | 0.18756 | 0.0 | 0.22 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309650.0 ave 309650 max 309650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309650 Ave neighs/atom = 77.412500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.390666107805, Press = -1.48920097423356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13108.226 -13108.226 -13271.186 -13271.186 315.25658 315.25658 67393.442 67393.442 603.95366 603.95366 19000 -13111.486 -13111.486 -13273.044 -13273.044 312.54475 312.54475 67470.547 67470.547 -518.40467 -518.40467 Loop time of 85.0052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.016 ns/day, 23.613 hours/ns, 11.764 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.759 | 84.759 | 84.759 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039305 | 0.039305 | 0.039305 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.20 Other | | 0.039 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309714.0 ave 309714 max 309714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309714 Ave neighs/atom = 77.428500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266278300554, Press = -1.11690526601905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13111.486 -13111.486 -13273.044 -13273.044 312.54475 312.54475 67470.547 67470.547 -518.40467 -518.40467 20000 -13108.826 -13108.826 -13272.443 -13272.443 316.52714 316.52714 67457.213 67457.213 -241.59852 -241.59852 Loop time of 87.9818 on 1 procs for 1000 steps with 4000 atoms Performance: 0.982 ns/day, 24.439 hours/ns, 11.366 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.676 | 87.676 | 87.676 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079576 | 0.079576 | 0.079576 | 0.0 | 0.09 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20708 | 0.20708 | 0.20708 | 0.0 | 0.24 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 309592.0 ave 309592 max 309592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 309592 Ave neighs/atom = 77.398000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 67446.545593488 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0