# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.140962809324265*${_u_distance} variable latticeconst_converted equal 3.140962809324265*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14096280932426 Lattice spacing in x,y,z = 3.14096 3.14096 3.14096 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.4096 31.4096 31.4096) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000412941 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Mo__MO_666830945336_004 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 30987.6314776899 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*${_u_distance}) variable V0_metal equal 30987.6314776899/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 30987.6314776899*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 30987.6314776899 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 11.5437 ghost atom cutoff = 11.5437 binsize = 5.77186, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.5437 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13421.522 -13421.522 -13507.605 -13507.605 333.15 333.15 30987.631 30987.631 2967.2431 2967.2431 1000 -13336.485 -13336.485 -13421.422 -13421.422 328.71436 328.71436 31188.242 31188.242 -2592.786 -2592.786 Loop time of 48.5105 on 1 procs for 1000 steps with 2000 atoms Performance: 1.781 ns/day, 13.475 hours/ns, 20.614 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.097 | 48.097 | 48.097 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13133 | 0.13133 | 0.13133 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.26483 | 0.26483 | 0.26483 | 0.0 | 0.55 Other | | 0.0174 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 820000 ave 820000 max 820000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 820000 Ave neighs/atom = 410 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13336.485 -13336.485 -13421.422 -13421.422 328.71436 328.71436 31188.242 31188.242 -2592.786 -2592.786 2000 -13337.414 -13337.414 -13425.857 -13425.857 342.2835 342.2835 31152.615 31152.615 1538.0357 1538.0357 Loop time of 31.5923 on 1 procs for 1000 steps with 2000 atoms Performance: 2.735 ns/day, 8.776 hours/ns, 31.653 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.352 | 31.352 | 31.352 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082968 | 0.082968 | 0.082968 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13949 | 0.13949 | 0.13949 | 0.0 | 0.44 Other | | 0.01797 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814964 ave 814964 max 814964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814964 Ave neighs/atom = 407.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13337.414 -13337.414 -13425.857 -13425.857 342.2835 342.2835 31152.615 31152.615 1538.0357 1538.0357 3000 -13352.635 -13352.635 -13443.996 -13443.996 353.57507 353.57507 31222.232 31222.232 -1613.649 -1613.649 Loop time of 30.5496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.734 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.276 | 30.276 | 30.276 | 0.0 | 99.10 Neigh | 0.045531 | 0.045531 | 0.045531 | 0.0 | 0.15 Comm | 0.095821 | 0.095821 | 0.095821 | 0.0 | 0.31 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.11437 | 0.11437 | 0.11437 | 0.0 | 0.37 Other | | 0.01768 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8626 ave 8626 max 8626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 813252 ave 813252 max 813252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 813252 Ave neighs/atom = 406.626 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13352.635 -13352.635 -13443.996 -13443.996 353.57507 353.57507 31222.232 31222.232 -1613.649 -1613.649 4000 -13365.322 -13365.322 -13450.231 -13450.231 328.60473 328.60473 31188.173 31188.173 752.41826 752.41826 Loop time of 38.4935 on 1 procs for 1000 steps with 2000 atoms Performance: 2.245 ns/day, 10.693 hours/ns, 25.978 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.217 | 38.217 | 38.217 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09645 | 0.09645 | 0.09645 | 0.0 | 0.25 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.16238 | 0.16238 | 0.16238 | 0.0 | 0.42 Other | | 0.01748 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8524 ave 8524 max 8524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815542 ave 815542 max 815542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815542 Ave neighs/atom = 407.771 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13365.322 -13365.322 -13450.231 -13450.231 328.60473 328.60473 31188.173 31188.173 752.41826 752.41826 5000 -13362.025 -13362.025 -13449.756 -13449.756 339.52849 339.52849 31203.466 31203.466 47.790734 47.790734 Loop time of 28.3203 on 1 procs for 1000 steps with 2000 atoms Performance: 3.051 ns/day, 7.867 hours/ns, 35.310 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.047 | 28.047 | 28.047 | 0.0 | 99.04 Neigh | 0.032252 | 0.032252 | 0.032252 | 0.0 | 0.11 Comm | 0.070283 | 0.070283 | 0.070283 | 0.0 | 0.25 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15311 | 0.15311 | 0.15311 | 0.0 | 0.54 Other | | 0.01737 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8505 ave 8505 max 8505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815496 ave 815496 max 815496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815496 Ave neighs/atom = 407.748 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 337.429036808613, Press = -199.383955762792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13362.025 -13362.025 -13449.756 -13449.756 339.52849 339.52849 31203.466 31203.466 47.790734 47.790734 6000 -13370.366 -13370.366 -13455.755 -13455.755 330.46408 330.46408 31188.963 31188.963 -18.739175 -18.739175 Loop time of 34.3601 on 1 procs for 1000 steps with 2000 atoms Performance: 2.515 ns/day, 9.544 hours/ns, 29.104 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.014 | 34.014 | 34.014 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12637 | 0.12637 | 0.12637 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20191 | 0.20191 | 0.20191 | 0.0 | 0.59 Other | | 0.01782 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8524 ave 8524 max 8524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815108 ave 815108 max 815108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815108 Ave neighs/atom = 407.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.638273588884, Press = 40.8224931031967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13370.366 -13370.366 -13455.755 -13455.755 330.46408 330.46408 31188.963 31188.963 -18.739175 -18.739175 7000 -13363.785 -13363.785 -13452.815 -13452.815 344.55507 344.55507 31205.132 31205.132 -200.57244 -200.57244 Loop time of 29.5337 on 1 procs for 1000 steps with 2000 atoms Performance: 2.925 ns/day, 8.204 hours/ns, 33.860 timesteps/s 78.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.274 | 29.274 | 29.274 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069285 | 0.069285 | 0.069285 | 0.0 | 0.23 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.16953 | 0.16953 | 0.16953 | 0.0 | 0.57 Other | | 0.02126 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8550 ave 8550 max 8550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815382 ave 815382 max 815382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815382 Ave neighs/atom = 407.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.430956909343, Press = -4.87822434589096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13363.785 -13363.785 -13452.815 -13452.815 344.55507 344.55507 31205.132 31205.132 -200.57244 -200.57244 8000 -13364.844 -13364.844 -13451.963 -13451.963 337.15853 337.15853 31196.201 31196.201 169.31756 169.31756 Loop time of 31.0853 on 1 procs for 1000 steps with 2000 atoms Performance: 2.779 ns/day, 8.635 hours/ns, 32.170 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.765 | 30.765 | 30.765 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081417 | 0.081417 | 0.081417 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19533 | 0.19533 | 0.19533 | 0.0 | 0.63 Other | | 0.04349 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8519 ave 8519 max 8519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815972 ave 815972 max 815972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815972 Ave neighs/atom = 407.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.783940979114, Press = 17.3228999262854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13364.844 -13364.844 -13451.963 -13451.963 337.15853 337.15853 31196.201 31196.201 169.31756 169.31756 9000 -13366.448 -13366.448 -13453.579 -13453.579 337.20468 337.20468 31194.703 31194.703 7.9303225 7.9303225 Loop time of 42.7803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.020 ns/day, 11.883 hours/ns, 23.375 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.339 | 42.339 | 42.339 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17375 | 0.17375 | 0.17375 | 0.0 | 0.41 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19424 | 0.19424 | 0.19424 | 0.0 | 0.45 Other | | 0.07372 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8542 ave 8542 max 8542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815334 ave 815334 max 815334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815334 Ave neighs/atom = 407.667 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.978669969022, Press = -5.86316044927396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13366.448 -13366.448 -13453.579 -13453.579 337.20468 337.20468 31194.703 31194.703 7.9303225 7.9303225 10000 -13364.7 -13364.7 -13450.161 -13450.161 330.74263 330.74263 31212.784 31212.784 -606.24573 -606.24573 Loop time of 36.0789 on 1 procs for 1000 steps with 2000 atoms Performance: 2.395 ns/day, 10.022 hours/ns, 27.717 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.66 | 35.66 | 35.66 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11753 | 0.11753 | 0.11753 | 0.0 | 0.33 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.28341 | 0.28341 | 0.28341 | 0.0 | 0.79 Other | | 0.01777 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815576 ave 815576 max 815576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815576 Ave neighs/atom = 407.788 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.97364282314, Press = 13.3921159552532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13364.7 -13364.7 -13450.161 -13450.161 330.74263 330.74263 31212.784 31212.784 -606.24573 -606.24573 11000 -13366.879 -13366.879 -13451.67 -13451.67 328.14918 328.14918 31165.4 31165.4 2820.1708 2820.1708 Loop time of 32.25 on 1 procs for 1000 steps with 2000 atoms Performance: 2.679 ns/day, 8.958 hours/ns, 31.008 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.958 | 31.958 | 31.958 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11732 | 0.11732 | 0.11732 | 0.0 | 0.36 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13902 | 0.13902 | 0.13902 | 0.0 | 0.43 Other | | 0.03595 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816006 ave 816006 max 816006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816006 Ave neighs/atom = 408.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.457298722069, Press = -6.11059640623961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13366.879 -13366.879 -13451.67 -13451.67 328.14918 328.14918 31165.4 31165.4 2820.1708 2820.1708 12000 -13363.047 -13363.047 -13449.109 -13449.109 333.07151 333.07151 31232.607 31232.607 -2611.431 -2611.431 Loop time of 32.9791 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.161 hours/ns, 30.322 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.617 | 32.617 | 32.617 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080881 | 0.080881 | 0.080881 | 0.0 | 0.25 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.26337 | 0.26337 | 0.26337 | 0.0 | 0.80 Other | | 0.01762 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816324 ave 816324 max 816324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816324 Ave neighs/atom = 408.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.263943102295, Press = 6.19008248729825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13363.047 -13363.047 -13449.109 -13449.109 333.07151 333.07151 31232.607 31232.607 -2611.431 -2611.431 13000 -13368.695 -13368.695 -13452.492 -13452.492 324.30295 324.30295 31185.376 31185.376 1379.623 1379.623 Loop time of 32.0785 on 1 procs for 1000 steps with 2000 atoms Performance: 2.693 ns/day, 8.911 hours/ns, 31.174 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.709 | 31.709 | 31.709 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098944 | 0.098944 | 0.098944 | 0.0 | 0.31 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.23474 | 0.23474 | 0.23474 | 0.0 | 0.73 Other | | 0.03571 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8523 ave 8523 max 8523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814202 ave 814202 max 814202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814202 Ave neighs/atom = 407.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.323427548595, Press = -1.3314300562554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13368.695 -13368.695 -13452.492 -13452.492 324.30295 324.30295 31185.376 31185.376 1379.623 1379.623 14000 -13364.915 -13364.915 -13450.891 -13450.891 332.73245 332.73245 31214.635 31214.635 -1260.8402 -1260.8402 Loop time of 33.0208 on 1 procs for 1000 steps with 2000 atoms Performance: 2.617 ns/day, 9.172 hours/ns, 30.284 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.697 | 32.697 | 32.697 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.37 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.18524 | 0.18524 | 0.18524 | 0.0 | 0.56 Other | | 0.01774 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815458 ave 815458 max 815458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815458 Ave neighs/atom = 407.729 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.119907510688, Press = 3.20356972819979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13364.915 -13364.915 -13450.891 -13450.891 332.73245 332.73245 31214.635 31214.635 -1260.8402 -1260.8402 15000 -13363.49 -13363.49 -13452.899 -13452.899 346.0203 346.0203 31192.34 31192.34 690.99597 690.99597 Loop time of 30.9472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.792 ns/day, 8.596 hours/ns, 32.313 timesteps/s 73.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.707 | 30.707 | 30.707 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073384 | 0.073384 | 0.073384 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13656 | 0.13656 | 0.13656 | 0.0 | 0.44 Other | | 0.03048 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8500 ave 8500 max 8500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815192 ave 815192 max 815192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815192 Ave neighs/atom = 407.596 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.536447843629, Press = 0.687328257132523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13363.49 -13363.49 -13452.899 -13452.899 346.0203 346.0203 31192.34 31192.34 690.99597 690.99597 16000 -13363.187 -13363.187 -13450.197 -13450.197 336.73514 336.73514 31215.62 31215.62 -1016.9003 -1016.9003 Loop time of 34.0312 on 1 procs for 1000 steps with 2000 atoms Performance: 2.539 ns/day, 9.453 hours/ns, 29.385 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.7 | 33.7 | 33.7 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10504 | 0.10504 | 0.10504 | 0.0 | 0.31 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.1959 | 0.1959 | 0.1959 | 0.0 | 0.58 Other | | 0.0305 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8507 ave 8507 max 8507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816096 ave 816096 max 816096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816096 Ave neighs/atom = 408.048 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.603092164618, Press = 1.97009492760561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13363.187 -13363.187 -13450.197 -13450.197 336.73514 336.73514 31215.62 31215.62 -1016.9003 -1016.9003 17000 -13369.094 -13369.094 -13454.07 -13454.07 328.86524 328.86524 31169.827 31169.827 2326.7719 2326.7719 Loop time of 36.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 2.397 ns/day, 10.012 hours/ns, 27.745 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.658 | 35.658 | 35.658 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12548 | 0.12548 | 0.12548 | 0.0 | 0.35 Output | 6.3896e-05 | 6.3896e-05 | 6.3896e-05 | 0.0 | 0.00 Modify | 0.22355 | 0.22355 | 0.22355 | 0.0 | 0.62 Other | | 0.03583 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8521 ave 8521 max 8521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814756 ave 814756 max 814756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814756 Ave neighs/atom = 407.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.569296541684, Press = 4.66735374234428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13369.094 -13369.094 -13454.07 -13454.07 328.86524 328.86524 31169.827 31169.827 2326.7719 2326.7719 18000 -13363.41 -13363.41 -13450.141 -13450.141 335.65827 335.65827 31221.986 31221.986 -1677.5847 -1677.5847 Loop time of 28.9049 on 1 procs for 1000 steps with 2000 atoms Performance: 2.989 ns/day, 8.029 hours/ns, 34.596 timesteps/s 80.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.643 | 28.643 | 28.643 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.37 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.13657 | 0.13657 | 0.13657 | 0.0 | 0.47 Other | | 0.01767 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815994 ave 815994 max 815994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815994 Ave neighs/atom = 407.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.429801651706, Press = -3.53619119693785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13363.41 -13363.41 -13450.141 -13450.141 335.65827 335.65827 31221.986 31221.986 -1677.5847 -1677.5847 19000 -13364.218 -13364.218 -13450.381 -13450.381 333.45843 333.45843 31191.146 31191.146 1111.6694 1111.6694 Loop time of 32.1052 on 1 procs for 1000 steps with 2000 atoms Performance: 2.691 ns/day, 8.918 hours/ns, 31.148 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.79 | 31.79 | 31.79 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094223 | 0.094223 | 0.094223 | 0.0 | 0.29 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.18987 | 0.18987 | 0.18987 | 0.0 | 0.59 Other | | 0.03067 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8500 ave 8500 max 8500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815320 ave 815320 max 815320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815320 Ave neighs/atom = 407.66 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.466967009142, Press = 4.93703088017754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13364.218 -13364.218 -13450.381 -13450.381 333.45843 333.45843 31191.146 31191.146 1111.6694 1111.6694 20000 -13365.648 -13365.648 -13450.056 -13450.056 326.66965 326.66965 31192.676 31192.676 752.65069 752.65069 Loop time of 31.2121 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.670 hours/ns, 32.039 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.921 | 30.921 | 30.921 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086516 | 0.086516 | 0.086516 | 0.0 | 0.28 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.16911 | 0.16911 | 0.16911 | 0.0 | 0.54 Other | | 0.03543 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815600 ave 815600 max 815600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815600 Ave neighs/atom = 407.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.709013654379, Press = -1.49901127889879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13365.648 -13365.648 -13450.056 -13450.056 326.66965 326.66965 31192.676 31192.676 752.65069 752.65069 21000 -13364.637 -13364.637 -13451.535 -13451.535 336.30678 336.30678 31211.918 31211.918 -934.42233 -934.42233 Loop time of 33.5707 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.788 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.311 | 33.311 | 33.311 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10785 | 0.10785 | 0.10785 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13385 | 0.13385 | 0.13385 | 0.0 | 0.40 Other | | 0.01761 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815072 ave 815072 max 815072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815072 Ave neighs/atom = 407.536 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.732210086497, Press = 3.13578681539546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13364.637 -13364.637 -13451.535 -13451.535 336.30678 336.30678 31211.918 31211.918 -934.42233 -934.42233 22000 -13368.897 -13368.897 -13452.765 -13452.765 324.5788 324.5788 31179.092 31179.092 1813.8628 1813.8628 Loop time of 30.3817 on 1 procs for 1000 steps with 2000 atoms Performance: 2.844 ns/day, 8.439 hours/ns, 32.915 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.138 | 30.138 | 30.138 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1045 | 0.1045 | 0.1045 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.40 Other | | 0.01785 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8508 ave 8508 max 8508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815314 ave 815314 max 815314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815314 Ave neighs/atom = 407.657 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.654529531688, Press = -1.06870111074191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13368.897 -13368.897 -13452.765 -13452.765 324.5788 324.5788 31179.092 31179.092 1813.8628 1813.8628 23000 -13364.962 -13364.962 -13452.903 -13452.903 340.34188 340.34188 31248.147 31248.147 -4458.8029 -4458.8029 Loop time of 28.568 on 1 procs for 1000 steps with 2000 atoms Performance: 3.024 ns/day, 7.936 hours/ns, 35.004 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.36 | 28.36 | 28.36 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068972 | 0.068972 | 0.068972 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12079 | 0.12079 | 0.12079 | 0.0 | 0.42 Other | | 0.01801 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816248 ave 816248 max 816248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816248 Ave neighs/atom = 408.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.663075011933, Press = 0.473397382133712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13364.962 -13364.962 -13452.903 -13452.903 340.34188 340.34188 31248.147 31248.147 -4458.8029 -4458.8029 24000 -13364.972 -13364.972 -13452.977 -13452.977 340.58704 340.58704 31175.883 31175.883 2258.6918 2258.6918 Loop time of 30.7792 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.550 hours/ns, 32.490 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.471 | 30.471 | 30.471 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.35 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.18357 | 0.18357 | 0.18357 | 0.0 | 0.60 Other | | 0.01766 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8514 ave 8514 max 8514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814250 ave 814250 max 814250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814250 Ave neighs/atom = 407.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.649103273577, Press = 2.49427416204805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13364.972 -13364.972 -13452.977 -13452.977 340.58704 340.58704 31175.883 31175.883 2258.6918 2258.6918 25000 -13365.79 -13365.79 -13450.535 -13450.535 327.96988 327.96988 31204.703 31204.703 -384.69161 -384.69161 Loop time of 30.705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.814 ns/day, 8.529 hours/ns, 32.568 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.363 | 30.363 | 30.363 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13391 | 0.13391 | 0.13391 | 0.0 | 0.44 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.19037 | 0.19037 | 0.19037 | 0.0 | 0.62 Other | | 0.0181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8533 ave 8533 max 8533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816070 ave 816070 max 816070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816070 Ave neighs/atom = 408.035 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.724061786366, Press = -0.303047173995784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13365.79 -13365.79 -13450.535 -13450.535 327.96988 327.96988 31204.703 31204.703 -384.69161 -384.69161 26000 -13362.899 -13362.899 -13448.28 -13448.28 330.43203 330.43203 31191.109 31191.109 1289.0695 1289.0695 Loop time of 27.5224 on 1 procs for 1000 steps with 2000 atoms Performance: 3.139 ns/day, 7.645 hours/ns, 36.334 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.289 | 27.289 | 27.289 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069028 | 0.069028 | 0.069028 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.14642 | 0.14642 | 0.14642 | 0.0 | 0.53 Other | | 0.01774 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815228 ave 815228 max 815228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815228 Ave neighs/atom = 407.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.788014395778, Press = 2.069497627124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13362.899 -13362.899 -13448.28 -13448.28 330.43203 330.43203 31191.109 31191.109 1289.0695 1289.0695 27000 -13365.934 -13365.934 -13449.718 -13449.718 324.2544 324.2544 31205.066 31205.066 -194.40697 -194.40697 Loop time of 29.7884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.900 ns/day, 8.275 hours/ns, 33.570 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.539 | 29.539 | 29.539 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067731 | 0.067731 | 0.067731 | 0.0 | 0.23 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.16399 | 0.16399 | 0.16399 | 0.0 | 0.55 Other | | 0.01754 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815298 ave 815298 max 815298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815298 Ave neighs/atom = 407.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.811664779959, Press = -1.04245994892056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13365.934 -13365.934 -13449.718 -13449.718 324.2544 324.2544 31205.066 31205.066 -194.40697 -194.40697 28000 -13362.285 -13362.285 -13451.97 -13451.97 347.09163 347.09163 31211.192 31211.192 -977.27355 -977.27355 Loop time of 29.0969 on 1 procs for 1000 steps with 2000 atoms Performance: 2.969 ns/day, 8.082 hours/ns, 34.368 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.818 | 28.818 | 28.818 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10113 | 0.10113 | 0.10113 | 0.0 | 0.35 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.15922 | 0.15922 | 0.15922 | 0.0 | 0.55 Other | | 0.01811 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8507 ave 8507 max 8507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 815426 ave 815426 max 815426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 815426 Ave neighs/atom = 407.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935671909997, Press = 3.79235016324599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13362.285 -13362.285 -13451.97 -13451.97 347.09163 347.09163 31211.192 31211.192 -977.27355 -977.27355 29000 -13365.598 -13365.598 -13453.46 -13453.46 340.03804 340.03804 31165.389 31165.389 3122.0835 3122.0835 Loop time of 32.4711 on 1 procs for 1000 steps with 2000 atoms Performance: 2.661 ns/day, 9.020 hours/ns, 30.797 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.182 | 32.182 | 32.182 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070755 | 0.070755 | 0.070755 | 0.0 | 0.22 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19933 | 0.19933 | 0.19933 | 0.0 | 0.61 Other | | 0.01871 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8518 ave 8518 max 8518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814994 ave 814994 max 814994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814994 Ave neighs/atom = 407.497 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.88580718971, Press = -2.81412302427644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13365.598 -13365.598 -13453.46 -13453.46 340.03804 340.03804 31165.389 31165.389 3122.0835 3122.0835 30000 -13367.829 -13367.829 -13451.709 -13451.709 324.62104 324.62104 31224.884 31224.884 -2310.1594 -2310.1594 Loop time of 32.0954 on 1 procs for 1000 steps with 2000 atoms Performance: 2.692 ns/day, 8.915 hours/ns, 31.157 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.787 | 31.787 | 31.787 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11156 | 0.11156 | 0.11156 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.52 Other | | 0.03031 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8525 ave 8525 max 8525 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816098 ave 816098 max 816098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816098 Ave neighs/atom = 408.049 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.850671935423, Press = 1.36007624291559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13367.829 -13367.829 -13451.709 -13451.709 324.62104 324.62104 31224.884 31224.884 -2310.1594 -2310.1594 31000 -13360.687 -13360.687 -13450.616 -13450.616 348.03246 348.03246 31179.942 31179.942 2154.6596 2154.6596 Loop time of 30.5199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.478 hours/ns, 32.766 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.305 | 30.305 | 30.305 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070281 | 0.070281 | 0.070281 | 0.0 | 0.23 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.12091 | 0.12091 | 0.12091 | 0.0 | 0.40 Other | | 0.02407 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8516 ave 8516 max 8516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 814882 ave 814882 max 814882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 814882 Ave neighs/atom = 407.441 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.930254674664, Press = 0.510847596669929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13360.687 -13360.687 -13450.616 -13450.616 348.03246 348.03246 31179.942 31179.942 2154.6596 2154.6596 32000 -13364.719 -13364.719 -13450.642 -13450.642 332.52974 332.52974 31227.243 31227.243 -2277.5103 -2277.5103 Loop time of 35.5145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.433 ns/day, 9.865 hours/ns, 28.158 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.251 | 35.251 | 35.251 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09731 | 0.09731 | 0.09731 | 0.0 | 0.27 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14832 | 0.14832 | 0.14832 | 0.0 | 0.42 Other | | 0.01739 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8522 ave 8522 max 8522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 816206 ave 816206 max 816206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 816206 Ave neighs/atom = 408.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 31200.6351809543 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0