# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431978940963745*${_u_distance} variable latticeconst_converted equal 5.431978940963745*1 lattice diamond ${latticeconst_converted} lattice diamond 5.43197894096375 Lattice spacing in x,y,z = 5.4319789 5.4319789 5.4319789 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.319789 54.319789 54.319789) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_Tersoff_1988T3_Si__MO_186459956893_003 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160278.117432034 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160278.117432034/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160278.117432034/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160278.117432034/(1*1*${_u_distance}) variable V0_metal equal 160278.117432034/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160278.117432034*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160278.117432034 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5 ghost atom cutoff = 5 binsize = 2.5, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36693.343 -36693.343 -37037.804 -37037.804 333.15 333.15 160278.12 160278.12 2295.549 2295.549 1000 -36315.779 -36315.779 -36656.966 -36656.966 329.98336 329.98336 161412.35 161412.35 -287.78311 -287.78311 Loop time of 66.7435 on 1 procs for 1000 steps with 8000 atoms Performance: 1.295 ns/day, 18.540 hours/ns, 14.983 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.048 | 66.048 | 66.048 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058894 | 0.058894 | 0.058894 | 0.0 | 0.09 Output | 4.33e-05 | 4.33e-05 | 4.33e-05 | 0.0 | 0.00 Modify | 0.58611 | 0.58611 | 0.58611 | 0.0 | 0.88 Other | | 0.0504 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36315.779 -36315.779 -36656.966 -36656.966 329.98336 329.98336 161412.35 161412.35 -287.78311 -287.78311 2000 -36351.629 -36351.629 -36691.892 -36691.892 329.08992 329.08992 161273.81 161273.81 264.47766 264.47766 Loop time of 68.6482 on 1 procs for 1000 steps with 8000 atoms Performance: 1.259 ns/day, 19.069 hours/ns, 14.567 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.953 | 67.953 | 67.953 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078495 | 0.078495 | 0.078495 | 0.0 | 0.11 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.56501 | 0.56501 | 0.56501 | 0.0 | 0.82 Other | | 0.05128 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36351.629 -36351.629 -36691.892 -36691.892 329.08992 329.08992 161273.81 161273.81 264.47766 264.47766 3000 -36333.24 -36333.24 -36682.506 -36682.506 337.79687 337.79687 161294.36 161294.36 48.492586 48.492586 Loop time of 64.3938 on 1 procs for 1000 steps with 8000 atoms Performance: 1.342 ns/day, 17.887 hours/ns, 15.529 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.614 | 63.614 | 63.614 | 0.0 | 98.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078651 | 0.078651 | 0.078651 | 0.0 | 0.12 Output | 5e-05 | 5e-05 | 5e-05 | 0.0 | 0.00 Modify | 0.6707 | 0.6707 | 0.6707 | 0.0 | 1.04 Other | | 0.03037 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36333.24 -36333.24 -36682.506 -36682.506 337.79687 337.79687 161294.36 161294.36 48.492586 48.492586 4000 -36343.129 -36343.129 -36682.173 -36682.173 327.91135 327.91135 161334.75 161334.75 -174.26048 -174.26048 Loop time of 62.425 on 1 procs for 1000 steps with 8000 atoms Performance: 1.384 ns/day, 17.340 hours/ns, 16.019 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.747 | 61.747 | 61.747 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058726 | 0.058726 | 0.058726 | 0.0 | 0.09 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.50871 | 0.50871 | 0.50871 | 0.0 | 0.81 Other | | 0.1107 | | | 0.18 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36343.129 -36343.129 -36682.173 -36682.173 327.91135 327.91135 161334.75 161334.75 -174.26048 -174.26048 5000 -36340.51 -36340.51 -36681.592 -36681.592 329.88172 329.88172 161294.61 161294.61 194.08491 194.08491 Loop time of 65.4562 on 1 procs for 1000 steps with 8000 atoms Performance: 1.320 ns/day, 18.182 hours/ns, 15.277 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.763 | 64.763 | 64.763 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06321 | 0.06321 | 0.06321 | 0.0 | 0.10 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.5989 | 0.5989 | 0.5989 | 0.0 | 0.91 Other | | 0.0307 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.686564084759, Press = -251.02012177575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36340.51 -36340.51 -36681.592 -36681.592 329.88172 329.88172 161294.61 161294.61 194.08491 194.08491 6000 -36338.701 -36338.701 -36682.588 -36682.588 332.59451 332.59451 161458.21 161458.21 -752.61315 -752.61315 Loop time of 63.0963 on 1 procs for 1000 steps with 8000 atoms Performance: 1.369 ns/day, 17.527 hours/ns, 15.849 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.464 | 62.464 | 62.464 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058496 | 0.058496 | 0.058496 | 0.0 | 0.09 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.54329 | 0.54329 | 0.54329 | 0.0 | 0.86 Other | | 0.03031 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.655930441537, Press = -4.89357427380036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36338.701 -36338.701 -36682.588 -36682.588 332.59451 332.59451 161458.21 161458.21 -752.61315 -752.61315 7000 -36344.973 -36344.973 -36681.388 -36681.388 325.36774 325.36774 161231.09 161231.09 294.67567 294.67567 Loop time of 54.428 on 1 procs for 1000 steps with 8000 atoms Performance: 1.587 ns/day, 15.119 hours/ns, 18.373 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.862 | 53.862 | 53.862 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098512 | 0.098512 | 0.098512 | 0.0 | 0.18 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.43671 | 0.43671 | 0.43671 | 0.0 | 0.80 Other | | 0.03041 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.222422764642, Press = 7.92210634645629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36344.973 -36344.973 -36681.388 -36681.388 325.36774 325.36774 161231.09 161231.09 294.67567 294.67567 8000 -36336.395 -36336.395 -36689.315 -36689.315 341.33123 341.33123 161255.31 161255.31 449.9089 449.9089 Loop time of 59.1084 on 1 procs for 1000 steps with 8000 atoms Performance: 1.462 ns/day, 16.419 hours/ns, 16.918 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.336 | 58.336 | 58.336 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098586 | 0.098586 | 0.098586 | 0.0 | 0.17 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.61327 | 0.61327 | 0.61327 | 0.0 | 1.04 Other | | 0.06056 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.126154153472, Press = -10.0703710066181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36336.395 -36336.395 -36689.315 -36689.315 341.33123 341.33123 161255.31 161255.31 449.9089 449.9089 9000 -36346.432 -36346.432 -36684.073 -36684.073 326.55407 326.55407 161429.07 161429.07 -803.52936 -803.52936 Loop time of 51.426 on 1 procs for 1000 steps with 8000 atoms Performance: 1.680 ns/day, 14.285 hours/ns, 19.445 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.837 | 50.837 | 50.837 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039087 | 0.039087 | 0.039087 | 0.0 | 0.08 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.51947 | 0.51947 | 0.51947 | 0.0 | 1.01 Other | | 0.03086 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.141961712912, Press = -0.57295466148831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36346.432 -36346.432 -36684.073 -36684.073 326.55407 326.55407 161429.07 161429.07 -803.52936 -803.52936 10000 -36336.897 -36336.897 -36678.841 -36678.841 330.71555 330.71555 161254.75 161254.75 297.39184 297.39184 Loop time of 47.9154 on 1 procs for 1000 steps with 8000 atoms Performance: 1.803 ns/day, 13.310 hours/ns, 20.870 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.446 | 47.446 | 47.446 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058552 | 0.058552 | 0.058552 | 0.0 | 0.12 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.37945 | 0.37945 | 0.37945 | 0.0 | 0.79 Other | | 0.03099 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.124346828495, Press = -1.43850864505763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36336.897 -36336.897 -36678.841 -36678.841 330.71555 330.71555 161254.75 161254.75 297.39184 297.39184 11000 -36341.48 -36341.48 -36684.093 -36684.093 331.36223 331.36223 161361.42 161361.42 -287.97179 -287.97179 Loop time of 44.4333 on 1 procs for 1000 steps with 8000 atoms Performance: 1.944 ns/day, 12.343 hours/ns, 22.506 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.956 | 43.956 | 43.956 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038286 | 0.038286 | 0.038286 | 0.0 | 0.09 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.40881 | 0.40881 | 0.40881 | 0.0 | 0.92 Other | | 0.03059 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.103424016252, Press = -3.50544125045605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36341.48 -36341.48 -36684.093 -36684.093 331.36223 331.36223 161361.42 161361.42 -287.97179 -287.97179 12000 -36344.076 -36344.076 -36689.298 -36689.298 333.88633 333.88633 161297.19 161297.19 96.103654 96.103654 Loop time of 45.0917 on 1 procs for 1000 steps with 8000 atoms Performance: 1.916 ns/day, 12.525 hours/ns, 22.177 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.67 | 44.67 | 44.67 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03836 | 0.03836 | 0.03836 | 0.0 | 0.09 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.35328 | 0.35328 | 0.35328 | 0.0 | 0.78 Other | | 0.03042 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.067527129555, Press = -1.24861664638765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36344.076 -36344.076 -36689.298 -36689.298 333.88633 333.88633 161297.19 161297.19 96.103654 96.103654 13000 -36342.827 -36342.827 -36686.729 -36686.729 332.60911 332.60911 161286.96 161286.96 90.361099 90.361099 Loop time of 39.058 on 1 procs for 1000 steps with 8000 atoms Performance: 2.212 ns/day, 10.849 hours/ns, 25.603 timesteps/s 88.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.631 | 38.631 | 38.631 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058108 | 0.058108 | 0.058108 | 0.0 | 0.15 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.33817 | 0.33817 | 0.33817 | 0.0 | 0.87 Other | | 0.03056 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.87334139817, Press = -1.19589761683262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36342.827 -36342.827 -36686.729 -36686.729 332.60911 332.60911 161286.96 161286.96 90.361099 90.361099 14000 -36343.864 -36343.864 -36687.808 -36687.808 332.64984 332.64984 161302.18 161302.18 71.29639 71.29639 Loop time of 40.0082 on 1 procs for 1000 steps with 8000 atoms Performance: 2.160 ns/day, 11.113 hours/ns, 24.995 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.57 | 39.57 | 39.57 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037962 | 0.037962 | 0.037962 | 0.0 | 0.09 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.36938 | 0.36938 | 0.36938 | 0.0 | 0.92 Other | | 0.03055 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.849968386648, Press = -2.35940396220315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36343.864 -36343.864 -36687.808 -36687.808 332.64984 332.64984 161302.18 161302.18 71.29639 71.29639 15000 -36343.091 -36343.091 -36688 -36688 333.58271 333.58271 161297.36 161297.36 -71.568849 -71.568849 Loop time of 39.3208 on 1 procs for 1000 steps with 8000 atoms Performance: 2.197 ns/day, 10.922 hours/ns, 25.432 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.907 | 38.907 | 38.907 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038294 | 0.038294 | 0.038294 | 0.0 | 0.10 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.34499 | 0.34499 | 0.34499 | 0.0 | 0.88 Other | | 0.03023 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.732105274445, Press = 0.760015443755877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36343.091 -36343.091 -36688 -36688 333.58271 333.58271 161297.36 161297.36 -71.568849 -71.568849 16000 -36341.883 -36341.883 -36686.037 -36686.037 332.853 332.853 161184.41 161184.41 544.15663 544.15663 Loop time of 38.2425 on 1 procs for 1000 steps with 8000 atoms Performance: 2.259 ns/day, 10.623 hours/ns, 26.149 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.843 | 37.843 | 37.843 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037567 | 0.037567 | 0.037567 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.33151 | 0.33151 | 0.33151 | 0.0 | 0.87 Other | | 0.03006 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.755046241139, Press = -3.05842183594373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36341.883 -36341.883 -36686.037 -36686.037 332.853 332.853 161184.41 161184.41 544.15663 544.15663 17000 -36340.184 -36340.184 -36680.521 -36680.521 329.16134 329.16134 161463.77 161463.77 -1028.3735 -1028.3735 Loop time of 36.8232 on 1 procs for 1000 steps with 8000 atoms Performance: 2.346 ns/day, 10.229 hours/ns, 27.157 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.385 | 36.385 | 36.385 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037955 | 0.037955 | 0.037955 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.36944 | 0.36944 | 0.36944 | 0.0 | 1.00 Other | | 0.03052 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.657547429304, Press = -0.767624094116978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36340.184 -36340.184 -36680.521 -36680.521 329.16134 329.16134 161463.77 161463.77 -1028.3735 -1028.3735 18000 -36346.068 -36346.068 -36688.69 -36688.69 331.37128 331.37128 161265.48 161265.48 176.31183 176.31183 Loop time of 36.2327 on 1 procs for 1000 steps with 8000 atoms Performance: 2.385 ns/day, 10.065 hours/ns, 27.599 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.836 | 35.836 | 35.836 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037603 | 0.037603 | 0.037603 | 0.0 | 0.10 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.3292 | 0.3292 | 0.3292 | 0.0 | 0.91 Other | | 0.03012 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.65596103453, Press = -0.0593213987185266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36346.068 -36346.068 -36688.69 -36688.69 331.37128 331.37128 161265.48 161265.48 176.31183 176.31183 19000 -36346.789 -36346.789 -36684.532 -36684.532 326.65279 326.65279 161270.44 161270.44 88.237547 88.237547 Loop time of 37.2735 on 1 procs for 1000 steps with 8000 atoms Performance: 2.318 ns/day, 10.354 hours/ns, 26.829 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.876 | 36.876 | 36.876 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057386 | 0.057386 | 0.057386 | 0.0 | 0.15 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.30943 | 0.30943 | 0.30943 | 0.0 | 0.83 Other | | 0.03023 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.568086527243, Press = -1.94964782747463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36346.789 -36346.789 -36684.532 -36684.532 326.65279 326.65279 161270.44 161270.44 88.237547 88.237547 20000 -36343.779 -36343.779 -36690.549 -36690.549 335.38293 335.38293 161359.78 161359.78 -259.86068 -259.86068 Loop time of 36.1529 on 1 procs for 1000 steps with 8000 atoms Performance: 2.390 ns/day, 10.042 hours/ns, 27.660 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.712 | 35.712 | 35.712 | 0.0 | 98.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037518 | 0.037518 | 0.037518 | 0.0 | 0.10 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.37327 | 0.37327 | 0.37327 | 0.0 | 1.03 Other | | 0.0297 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.628706366383, Press = 0.598441378614966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36343.779 -36343.779 -36690.549 -36690.549 335.38293 335.38293 161359.78 161359.78 -259.86068 -259.86068 21000 -36333.203 -36333.203 -36681.35 -36681.35 336.7146 336.7146 161243.43 161243.43 428.62539 428.62539 Loop time of 36.5768 on 1 procs for 1000 steps with 8000 atoms Performance: 2.362 ns/day, 10.160 hours/ns, 27.340 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.206 | 36.206 | 36.206 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037245 | 0.037245 | 0.037245 | 0.0 | 0.10 Output | 7.44e-05 | 7.44e-05 | 7.44e-05 | 0.0 | 0.00 Modify | 0.30375 | 0.30375 | 0.30375 | 0.0 | 0.83 Other | | 0.02987 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.730648440378, Press = -1.00063562210727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36333.203 -36333.203 -36681.35 -36681.35 336.7146 336.7146 161243.43 161243.43 428.62539 428.62539 22000 -36342.484 -36342.484 -36684.602 -36684.602 330.88409 330.88409 161373.32 161373.32 -333.77017 -333.77017 Loop time of 36.608 on 1 procs for 1000 steps with 8000 atoms Performance: 2.360 ns/day, 10.169 hours/ns, 27.316 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.207 | 36.207 | 36.207 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038187 | 0.038187 | 0.038187 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.33225 | 0.33225 | 0.33225 | 0.0 | 0.91 Other | | 0.03026 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.786992965318, Press = -0.708922228912087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36342.484 -36342.484 -36684.602 -36684.602 330.88409 330.88409 161373.32 161373.32 -333.77017 -333.77017 23000 -36335.662 -36335.662 -36681.408 -36681.408 334.39291 334.39291 161285.4 161285.4 199.09576 199.09576 Loop time of 36.569 on 1 procs for 1000 steps with 8000 atoms Performance: 2.363 ns/day, 10.158 hours/ns, 27.346 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.149 | 36.149 | 36.149 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060639 | 0.060639 | 0.060639 | 0.0 | 0.17 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.32778 | 0.32778 | 0.32778 | 0.0 | 0.90 Other | | 0.03184 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.87369982881, Press = -0.0796046416183659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36335.662 -36335.662 -36681.408 -36681.408 334.39291 334.39291 161285.4 161285.4 199.09576 199.09576 24000 -36343.226 -36343.226 -36691.383 -36691.383 336.72484 336.72484 161237.73 161237.73 481.99106 481.99106 Loop time of 36.7462 on 1 procs for 1000 steps with 8000 atoms Performance: 2.351 ns/day, 10.207 hours/ns, 27.214 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.37 | 36.37 | 36.37 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037549 | 0.037549 | 0.037549 | 0.0 | 0.10 Output | 4.38e-05 | 4.38e-05 | 4.38e-05 | 0.0 | 0.00 Modify | 0.30847 | 0.30847 | 0.30847 | 0.0 | 0.84 Other | | 0.03012 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224002.0 ave 224002 max 224002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224002 Ave neighs/atom = 28.000250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.923716994817, Press = -0.948546108567823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36343.226 -36343.226 -36691.383 -36691.383 336.72484 336.72484 161237.73 161237.73 481.99106 481.99106 25000 -36340.818 -36340.818 -36687.986 -36687.986 335.76841 335.76841 161443.45 161443.45 -688.72567 -688.72567 Loop time of 38.3061 on 1 procs for 1000 steps with 8000 atoms Performance: 2.256 ns/day, 10.641 hours/ns, 26.105 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.928 | 37.928 | 37.928 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039298 | 0.039298 | 0.039298 | 0.0 | 0.10 Output | 5.91e-05 | 5.91e-05 | 5.91e-05 | 0.0 | 0.00 Modify | 0.30869 | 0.30869 | 0.30869 | 0.0 | 0.81 Other | | 0.03034 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.939785870621, Press = -0.6806445651633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36340.818 -36340.818 -36687.986 -36687.986 335.76841 335.76841 161443.45 161443.45 -688.72567 -688.72567 26000 -36338.281 -36338.281 -36683.826 -36683.826 334.19843 334.19843 161202.27 161202.27 695.17814 695.17814 Loop time of 36.7312 on 1 procs for 1000 steps with 8000 atoms Performance: 2.352 ns/day, 10.203 hours/ns, 27.225 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.311 | 36.311 | 36.311 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037874 | 0.037874 | 0.037874 | 0.0 | 0.10 Output | 4.36e-05 | 4.36e-05 | 4.36e-05 | 0.0 | 0.00 Modify | 0.35223 | 0.35223 | 0.35223 | 0.0 | 0.96 Other | | 0.03017 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.902721198385, Press = 0.456616285375932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36338.281 -36338.281 -36683.826 -36683.826 334.19843 334.19843 161202.27 161202.27 695.17814 695.17814 27000 -36347.664 -36347.664 -36690.172 -36690.172 331.26098 331.26098 161280.91 161280.91 142.65153 142.65153 Loop time of 36.667 on 1 procs for 1000 steps with 8000 atoms Performance: 2.356 ns/day, 10.185 hours/ns, 27.272 timesteps/s 93.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.192 | 36.192 | 36.192 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03783 | 0.03783 | 0.03783 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.40706 | 0.40706 | 0.40706 | 0.0 | 1.11 Other | | 0.0302 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883828551686, Press = -1.16345297764658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36347.664 -36347.664 -36690.172 -36690.172 331.26098 331.26098 161280.91 161280.91 142.65153 142.65153 28000 -36339.145 -36339.145 -36684.679 -36684.679 334.1879 334.1879 161362.12 161362.12 -234.60571 -234.60571 Loop time of 36.0409 on 1 procs for 1000 steps with 8000 atoms Performance: 2.397 ns/day, 10.011 hours/ns, 27.746 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.628 | 35.628 | 35.628 | 0.0 | 98.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037196 | 0.037196 | 0.037196 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.34604 | 0.34604 | 0.34604 | 0.0 | 0.96 Other | | 0.02999 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.940551644497, Press = -0.316844230780731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36339.145 -36339.145 -36684.679 -36684.679 334.1879 334.1879 161362.12 161362.12 -234.60571 -234.60571 29000 -36337.334 -36337.334 -36684.573 -36684.573 335.83669 335.83669 161294.06 161294.06 60.264066 60.264066 Loop time of 37.0674 on 1 procs for 1000 steps with 8000 atoms Performance: 2.331 ns/day, 10.297 hours/ns, 26.978 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.692 | 36.692 | 36.692 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037516 | 0.037516 | 0.037516 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30786 | 0.30786 | 0.30786 | 0.0 | 0.83 Other | | 0.0301 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.952976337456, Press = -0.292203782779312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36337.334 -36337.334 -36684.573 -36684.573 335.83669 335.83669 161294.06 161294.06 60.264066 60.264066 30000 -36336.167 -36336.167 -36683.098 -36683.098 335.53943 335.53943 161312.57 161312.57 78.290771 78.290771 Loop time of 36.4248 on 1 procs for 1000 steps with 8000 atoms Performance: 2.372 ns/day, 10.118 hours/ns, 27.454 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.01 | 36.01 | 36.01 | 0.0 | 98.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037461 | 0.037461 | 0.037461 | 0.0 | 0.10 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.34704 | 0.34704 | 0.34704 | 0.0 | 0.95 Other | | 0.02991 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.028602353986, Press = -1.0954083647179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.617 | 4.617 | 4.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36336.167 -36336.167 -36683.098 -36683.098 335.53943 335.53943 161312.57 161312.57 78.290771 78.290771 31000 -36340.526 -36340.526 -36690.597 -36690.597 338.5754 338.5754 161431.68 161431.68 -667.65178 -667.65178 Loop time of 36.5098 on 1 procs for 1000 steps with 8000 atoms Performance: 2.366 ns/day, 10.142 hours/ns, 27.390 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.114 | 36.114 | 36.114 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037582 | 0.037582 | 0.037582 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.32829 | 0.32829 | 0.32829 | 0.0 | 0.90 Other | | 0.03021 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${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" 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 161308.732098278 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0