# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.556477576494217*${_u_distance} variable latticeconst_converted equal 3.556477576494217*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647757649422 Lattice spacing in x,y,z = 3.55648 3.55648 3.55648 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.5648 35.5648 35.5648) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00077796 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_531038274471_000-files/b'FeTiClibrary.meam' Fe Ti C ./SM_531038274471_000-files/b'FeTiC.meam' C mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44984.2231084184 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2231084184/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2231084184/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2231084184/(1*1*${_u_distance}) variable V0_metal equal 44984.2231084184/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2231084184*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2231084184 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 39.34 | 39.34 | 39.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 44984.223 44984.223 7688.2624 7688.2624 1000 -58722.713 -58722.713 -59046.365 -59046.365 313.02405 313.02405 47478.326 47478.326 1163.9759 1163.9759 Loop time of 173.844 on 1 procs for 1000 steps with 8000 atoms Performance: 0.497 ns/day, 48.290 hours/ns, 5.752 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.74 | 172.74 | 172.74 | 0.0 | 99.37 Neigh | 0.094223 | 0.094223 | 0.094223 | 0.0 | 0.05 Comm | 0.11948 | 0.11948 | 0.11948 | 0.0 | 0.07 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.8133 | 0.8133 | 0.8133 | 0.0 | 0.47 Other | | 0.07526 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 619523 ave 619523 max 619523 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23905e+06 ave 1.23905e+06 max 1.23905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1239046 Ave neighs/atom = 154.881 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58722.713 -58722.713 -59046.365 -59046.365 313.02405 313.02405 47478.326 47478.326 1163.9759 1163.9759 2000 -58741.073 -58741.073 -59064.003 -59064.003 312.32541 312.32541 47376.875 47376.875 -515.47379 -515.47379 Loop time of 172.949 on 1 procs for 1000 steps with 8000 atoms Performance: 0.500 ns/day, 48.041 hours/ns, 5.782 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.02 | 172.02 | 172.02 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18807 | 0.18807 | 0.18807 | 0.0 | 0.11 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.70066 | 0.70066 | 0.70066 | 0.0 | 0.41 Other | | 0.0358 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 613905 ave 613905 max 613905 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.22781e+06 ave 1.22781e+06 max 1.22781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1227810 Ave neighs/atom = 153.476 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58741.073 -58741.073 -59064.003 -59064.003 312.32541 312.32541 47376.875 47376.875 -515.47379 -515.47379 3000 -58742.232 -58742.232 -59073.579 -59073.579 320.46686 320.46686 47327.157 47327.157 2399.7265 2399.7265 Loop time of 171.685 on 1 procs for 1000 steps with 8000 atoms Performance: 0.503 ns/day, 47.690 hours/ns, 5.825 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 170.6 | 170.6 | 170.6 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12833 | 0.12833 | 0.12833 | 0.0 | 0.07 Output | 4.7207e-05 | 4.7207e-05 | 4.7207e-05 | 0.0 | 0.00 Modify | 0.90377 | 0.90377 | 0.90377 | 0.0 | 0.53 Other | | 0.0559 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615424 ave 615424 max 615424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23085e+06 ave 1.23085e+06 max 1.23085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1230848 Ave neighs/atom = 153.856 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58742.232 -58742.232 -59073.579 -59073.579 320.46686 320.46686 47327.157 47327.157 2399.7265 2399.7265 4000 -58751.436 -58751.436 -59076.872 -59076.872 314.75007 314.75007 47370.276 47370.276 -437.35426 -437.35426 Loop time of 173.784 on 1 procs for 1000 steps with 8000 atoms Performance: 0.497 ns/day, 48.273 hours/ns, 5.754 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 172.78 | 172.78 | 172.78 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1077 | 0.1077 | 0.1077 | 0.0 | 0.06 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.78813 | 0.78813 | 0.78813 | 0.0 | 0.45 Other | | 0.103 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10630 ave 10630 max 10630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615903 ave 615903 max 615903 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23181e+06 ave 1.23181e+06 max 1.23181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1231806 Ave neighs/atom = 153.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58751.436 -58751.436 -59076.872 -59076.872 314.75007 314.75007 47370.276 47370.276 -437.35426 -437.35426 5000 -58759.129 -58759.129 -59082.702 -59082.702 312.94811 312.94811 47307.071 47307.071 385.38385 385.38385 Loop time of 172.459 on 1 procs for 1000 steps with 8000 atoms Performance: 0.501 ns/day, 47.905 hours/ns, 5.798 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 171.44 | 171.44 | 171.44 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12292 | 0.12292 | 0.12292 | 0.0 | 0.07 Output | 0.0066631 | 0.0066631 | 0.0066631 | 0.0 | 0.00 Modify | 0.79059 | 0.79059 | 0.79059 | 0.0 | 0.46 Other | | 0.09574 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615507 ave 615507 max 615507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23101e+06 ave 1.23101e+06 max 1.23101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1231014 Ave neighs/atom = 153.877 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.393590629076, Press = -1159.80348382499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58759.129 -58759.129 -59082.702 -59082.702 312.94811 312.94811 47307.071 47307.071 385.38385 385.38385 6000 -58758.699 -58758.699 -59081.457 -59081.457 312.1595 312.1595 47308.718 47308.718 -521.46298 -521.46298 Loop time of 174.903 on 1 procs for 1000 steps with 8000 atoms Performance: 0.494 ns/day, 48.584 hours/ns, 5.717 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.52 | 173.52 | 173.52 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25043 | 0.25043 | 0.25043 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.93595 | 0.93595 | 0.93595 | 0.0 | 0.54 Other | | 0.1962 | | | 0.11 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616342 ave 616342 max 616342 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23268e+06 ave 1.23268e+06 max 1.23268e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232684 Ave neighs/atom = 154.085 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.4487305711, Press = -2.26478058798573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58758.699 -58758.699 -59081.457 -59081.457 312.1595 312.1595 47308.718 47308.718 -521.46298 -521.46298 7000 -58763.605 -58763.605 -59086.37 -59086.37 312.16669 312.16669 47297.536 47297.536 1682.4381 1682.4381 Loop time of 174.503 on 1 procs for 1000 steps with 8000 atoms Performance: 0.495 ns/day, 48.473 hours/ns, 5.731 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.29 | 173.29 | 173.29 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13591 | 0.13591 | 0.13591 | 0.0 | 0.08 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.9657 | 0.9657 | 0.9657 | 0.0 | 0.55 Other | | 0.1156 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616375 ave 616375 max 616375 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23275e+06 ave 1.23275e+06 max 1.23275e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232750 Ave neighs/atom = 154.094 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.65191184404, Press = 20.2004351724448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58763.605 -58763.605 -59086.37 -59086.37 312.16669 312.16669 47297.536 47297.536 1682.4381 1682.4381 8000 -58755.678 -58755.678 -59083.192 -59083.192 316.75963 316.75963 47327.209 47327.209 124.15676 124.15676 Loop time of 169.746 on 1 procs for 1000 steps with 8000 atoms Performance: 0.509 ns/day, 47.152 hours/ns, 5.891 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.65 | 168.65 | 168.65 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1874 | 0.1874 | 0.1874 | 0.0 | 0.11 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.79253 | 0.79253 | 0.79253 | 0.0 | 0.47 Other | | 0.1155 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616446 ave 616446 max 616446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23289e+06 ave 1.23289e+06 max 1.23289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232892 Ave neighs/atom = 154.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.692297494763, Press = -6.99110496025149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58755.678 -58755.678 -59083.192 -59083.192 316.75963 316.75963 47327.209 47327.209 124.15676 124.15676 9000 -58761.86 -58761.86 -59086.783 -59086.783 314.25376 314.25376 47323.003 47323.003 209.52344 209.52344 Loop time of 186.798 on 1 procs for 1000 steps with 8000 atoms Performance: 0.463 ns/day, 51.888 hours/ns, 5.353 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.56 | 185.56 | 185.56 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31653 | 0.31653 | 0.31653 | 0.0 | 0.17 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.78484 | 0.78484 | 0.78484 | 0.0 | 0.42 Other | | 0.136 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616310 ave 616310 max 616310 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23262e+06 ave 1.23262e+06 max 1.23262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232620 Ave neighs/atom = 154.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.914732594653, Press = -20.1561022681526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58761.86 -58761.86 -59086.783 -59086.783 314.25376 314.25376 47323.003 47323.003 209.52344 209.52344 10000 -58757.569 -58757.569 -59082.298 -59082.298 314.06594 314.06594 47329.262 47329.262 -572.94151 -572.94151 Loop time of 189.241 on 1 procs for 1000 steps with 8000 atoms Performance: 0.457 ns/day, 52.567 hours/ns, 5.284 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.03 | 188.03 | 188.03 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14894 | 0.14894 | 0.14894 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.98272 | 0.98272 | 0.98272 | 0.0 | 0.52 Other | | 0.07589 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616247 ave 616247 max 616247 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23249e+06 ave 1.23249e+06 max 1.23249e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232494 Ave neighs/atom = 154.062 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.804624569508, Press = -5.61495639319673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58757.569 -58757.569 -59082.298 -59082.298 314.06594 314.06594 47329.262 47329.262 -572.94151 -572.94151 11000 -58766.421 -58766.421 -59091.333 -59091.333 314.24312 314.24312 47312.862 47312.862 -467.67841 -467.67841 Loop time of 192.066 on 1 procs for 1000 steps with 8000 atoms Performance: 0.450 ns/day, 53.352 hours/ns, 5.207 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 190.82 | 190.82 | 190.82 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16826 | 0.16826 | 0.16826 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.92018 | 0.92018 | 0.92018 | 0.0 | 0.48 Other | | 0.1561 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616313 ave 616313 max 616313 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23263e+06 ave 1.23263e+06 max 1.23263e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232626 Ave neighs/atom = 154.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.908067873214, Press = -13.5864902502225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58766.421 -58766.421 -59091.333 -59091.333 314.24312 314.24312 47312.862 47312.862 -467.67841 -467.67841 12000 -58765.054 -58765.054 -59083.668 -59083.668 308.15179 308.15179 47321.597 47321.597 -437.8959 -437.8959 Loop time of 190.297 on 1 procs for 1000 steps with 8000 atoms Performance: 0.454 ns/day, 52.860 hours/ns, 5.255 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.76 | 188.76 | 188.76 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39031 | 0.39031 | 0.39031 | 0.0 | 0.21 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0269 | 1.0269 | 1.0269 | 0.0 | 0.54 Other | | 0.1163 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616447 ave 616447 max 616447 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23289e+06 ave 1.23289e+06 max 1.23289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232894 Ave neighs/atom = 154.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.779199987763, Press = -10.9949501955673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58765.054 -58765.054 -59083.668 -59083.668 308.15179 308.15179 47321.597 47321.597 -437.8959 -437.8959 13000 -58760.034 -58760.034 -59083.188 -59083.188 312.54286 312.54286 47255.971 47255.971 5899.9597 5899.9597 Loop time of 192.907 on 1 procs for 1000 steps with 8000 atoms Performance: 0.448 ns/day, 53.585 hours/ns, 5.184 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.73 | 191.73 | 191.73 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22835 | 0.22835 | 0.22835 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.79774 | 0.79774 | 0.79774 | 0.0 | 0.41 Other | | 0.1557 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616355 ave 616355 max 616355 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23271e+06 ave 1.23271e+06 max 1.23271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232710 Ave neighs/atom = 154.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.523022768905, Press = -2.16752718411703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58760.034 -58760.034 -59083.188 -59083.188 312.54286 312.54286 47255.971 47255.971 5899.9597 5899.9597 14000 -58768.43 -58768.43 -59090.511 -59090.511 311.50533 311.50533 47332.963 47332.963 -1987.9228 -1987.9228 Loop time of 192.779 on 1 procs for 1000 steps with 8000 atoms Performance: 0.448 ns/day, 53.550 hours/ns, 5.187 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.49 | 191.49 | 191.49 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16836 | 0.16836 | 0.16836 | 0.0 | 0.09 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.98042 | 0.98042 | 0.98042 | 0.0 | 0.51 Other | | 0.1363 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616761 ave 616761 max 616761 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23352e+06 ave 1.23352e+06 max 1.23352e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233522 Ave neighs/atom = 154.19 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.384511117279, Press = -15.106419553341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58768.43 -58768.43 -59090.511 -59090.511 311.50533 311.50533 47332.963 47332.963 -1987.9228 -1987.9228 15000 -58761.136 -58761.136 -59082.812 -59082.812 311.11351 311.11351 47321.552 47321.552 -1174.5293 -1174.5293 Loop time of 194.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 53.994 hours/ns, 5.145 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.26 | 193.26 | 193.26 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24999 | 0.24999 | 0.24999 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.78939 | 0.78939 | 0.78939 | 0.0 | 0.41 Other | | 0.0762 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616226 ave 616226 max 616226 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23245e+06 ave 1.23245e+06 max 1.23245e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232452 Ave neighs/atom = 154.056 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.279754673475, Press = -2.88499208630331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58761.136 -58761.136 -59082.812 -59082.812 311.11351 311.11351 47321.552 47321.552 -1174.5293 -1174.5293 16000 -58764.345 -58764.345 -59089.942 -59089.942 314.90561 314.90561 47333.655 47333.655 198.76869 198.76869 Loop time of 193.634 on 1 procs for 1000 steps with 8000 atoms Performance: 0.446 ns/day, 53.787 hours/ns, 5.164 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.52 | 192.52 | 192.52 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20831 | 0.20831 | 0.20831 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.76865 | 0.76865 | 0.76865 | 0.0 | 0.40 Other | | 0.1358 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616318 ave 616318 max 616318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23264e+06 ave 1.23264e+06 max 1.23264e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232636 Ave neighs/atom = 154.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.248867259747, Press = -5.8713952890181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58764.345 -58764.345 -59089.942 -59089.942 314.90561 314.90561 47333.655 47333.655 198.76869 198.76869 17000 -58770.24 -58770.24 -59088.875 -59088.875 308.17114 308.17114 47320.412 47320.412 185.22037 185.22037 Loop time of 192.566 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.491 hours/ns, 5.193 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.3 | 191.3 | 191.3 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2082 | 0.2082 | 0.2082 | 0.0 | 0.11 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.93802 | 0.93802 | 0.93802 | 0.0 | 0.49 Other | | 0.1162 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616150 ave 616150 max 616150 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2323e+06 ave 1.2323e+06 max 1.2323e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232300 Ave neighs/atom = 154.037 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210047191083, Press = -4.28621523937132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58770.24 -58770.24 -59088.875 -59088.875 308.17114 308.17114 47320.412 47320.412 185.22037 185.22037 18000 -58760.552 -58760.552 -59085.268 -59085.268 314.05367 314.05367 47317.59 47317.59 1074.2291 1074.2291 Loop time of 192.237 on 1 procs for 1000 steps with 8000 atoms Performance: 0.449 ns/day, 53.399 hours/ns, 5.202 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.23 | 191.23 | 191.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14837 | 0.14837 | 0.14837 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.75923 | 0.75923 | 0.75923 | 0.0 | 0.39 Other | | 0.0959 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616158 ave 616158 max 616158 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23232e+06 ave 1.23232e+06 max 1.23232e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232316 Ave neighs/atom = 154.04 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.108372408451, Press = -10.3965645939938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58760.552 -58760.552 -59085.268 -59085.268 314.05367 314.05367 47317.59 47317.59 1074.2291 1074.2291 19000 -58772.748 -58772.748 -59086.948 -59086.948 303.88213 303.88213 47311.794 47311.794 2068.1783 2068.1783 Loop time of 196.157 on 1 procs for 1000 steps with 8000 atoms Performance: 0.440 ns/day, 54.488 hours/ns, 5.098 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.81 | 194.81 | 194.81 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20923 | 0.20923 | 0.20923 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0187 | 1.0187 | 1.0187 | 0.0 | 0.52 Other | | 0.116 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616403 ave 616403 max 616403 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23281e+06 ave 1.23281e+06 max 1.23281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232806 Ave neighs/atom = 154.101 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.060308884778, Press = 1.11889886843035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58772.748 -58772.748 -59086.948 -59086.948 303.88213 303.88213 47311.794 47311.794 2068.1783 2068.1783 20000 -58759.78 -58759.78 -59082.681 -59082.681 312.29699 312.29699 47364.184 47364.184 -1439.2601 -1439.2601 Loop time of 186 on 1 procs for 1000 steps with 8000 atoms Performance: 0.465 ns/day, 51.667 hours/ns, 5.376 timesteps/s 36.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 184.79 | 184.79 | 184.79 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16993 | 0.16993 | 0.16993 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.88856 | 0.88856 | 0.88856 | 0.0 | 0.48 Other | | 0.156 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616309 ave 616309 max 616309 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23262e+06 ave 1.23262e+06 max 1.23262e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232618 Ave neighs/atom = 154.077 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.988111495948, Press = -5.71738823311669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58759.78 -58759.78 -59082.681 -59082.681 312.29699 312.29699 47364.184 47364.184 -1439.2601 -1439.2601 21000 -58770.068 -58770.068 -59088.984 -59088.984 308.44372 308.44372 47315.233 47315.233 759.78048 759.78048 Loop time of 189.676 on 1 procs for 1000 steps with 8000 atoms Performance: 0.456 ns/day, 52.688 hours/ns, 5.272 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 188.48 | 188.48 | 188.48 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14784 | 0.14784 | 0.14784 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.93712 | 0.93712 | 0.93712 | 0.0 | 0.49 Other | | 0.1159 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616063 ave 616063 max 616063 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23213e+06 ave 1.23213e+06 max 1.23213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232126 Ave neighs/atom = 154.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.953069879946, Press = -6.24124936332825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58770.068 -58770.068 -59088.984 -59088.984 308.44372 308.44372 47315.233 47315.233 759.78048 759.78048 22000 -58759.861 -58759.861 -59084.478 -59084.478 313.9577 313.9577 47319.885 47319.885 -248.05094 -248.05094 Loop time of 187.821 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.173 hours/ns, 5.324 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.75 | 186.75 | 186.75 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2765 | 0.2765 | 0.2765 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.74291 | 0.74291 | 0.74291 | 0.0 | 0.40 Other | | 0.05571 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616446 ave 616446 max 616446 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23289e+06 ave 1.23289e+06 max 1.23289e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232892 Ave neighs/atom = 154.112 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923514255449, Press = -2.08977318442578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58759.861 -58759.861 -59084.478 -59084.478 313.9577 313.9577 47319.885 47319.885 -248.05094 -248.05094 23000 -58765.138 -58765.138 -59084.688 -59084.688 309.05737 309.05737 47306.212 47306.212 419.19046 419.19046 Loop time of 190.904 on 1 procs for 1000 steps with 8000 atoms Performance: 0.453 ns/day, 53.029 hours/ns, 5.238 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 189.54 | 189.54 | 189.54 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28913 | 0.28913 | 0.28913 | 0.0 | 0.15 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.97634 | 0.97634 | 0.97634 | 0.0 | 0.51 Other | | 0.09586 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616368 ave 616368 max 616368 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23274e+06 ave 1.23274e+06 max 1.23274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232736 Ave neighs/atom = 154.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.886355205184, Press = -2.41230289300472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58765.138 -58765.138 -59084.688 -59084.688 309.05737 309.05737 47306.212 47306.212 419.19046 419.19046 24000 -58762.64 -58762.64 -59088.009 -59088.009 314.6846 314.6846 47307.724 47307.724 1998.9123 1998.9123 Loop time of 187.881 on 1 procs for 1000 steps with 8000 atoms Performance: 0.460 ns/day, 52.189 hours/ns, 5.323 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.91 | 186.91 | 186.91 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1683 | 0.1683 | 0.1683 | 0.0 | 0.09 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.68984 | 0.68984 | 0.68984 | 0.0 | 0.37 Other | | 0.1142 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616413 ave 616413 max 616413 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23283e+06 ave 1.23283e+06 max 1.23283e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232826 Ave neighs/atom = 154.103 Neighbor list builds = 0 Dangerous builds = 0 if "${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" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818738566921, Press = -0.209778144907624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58762.64 -58762.64 -59088.009 -59088.009 314.6846 314.6846 47307.724 47307.724 1998.9123 1998.9123 25000 -58767.004 -58767.004 -59090.24 -59090.24 312.6226 312.6226 47331.567 47331.567 -2251.8873 -2251.8873 Loop time of 188.135 on 1 procs for 1000 steps with 8000 atoms Performance: 0.459 ns/day, 52.260 hours/ns, 5.315 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 186.97 | 186.97 | 186.97 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12928 | 0.12928 | 0.12928 | 0.0 | 0.07 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.92068 | 0.92068 | 0.92068 | 0.0 | 0.49 Other | | 0.1162 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616352 ave 616352 max 616352 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2327e+06 ave 1.2327e+06 max 1.2327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232704 Ave neighs/atom = 154.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822855041986, Press = 0.106536900634179 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58767.004 -58767.004 -59090.24 -59090.24 312.6226 312.6226 47331.567 47331.567 -2251.8873 -2251.8873 26000 -58759.18 -58759.18 -59085.463 -59085.463 315.56914 315.56914 47394.832 47394.832 -5233.2759 -5233.2759 Loop time of 186.961 on 1 procs for 1000 steps with 8000 atoms Performance: 0.462 ns/day, 51.934 hours/ns, 5.349 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 185.93 | 185.93 | 185.93 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22851 | 0.22851 | 0.22851 | 0.0 | 0.12 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.70618 | 0.70618 | 0.70618 | 0.0 | 0.38 Other | | 0.09584 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616386 ave 616386 max 616386 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23277e+06 ave 1.23277e+06 max 1.23277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232772 Ave neighs/atom = 154.096 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.828112530598, Press = -0.784009222227281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58759.18 -58759.18 -59085.463 -59085.463 315.56914 315.56914 47394.832 47394.832 -5233.2759 -5233.2759 27000 -58768.631 -58768.631 -59088.228 -59088.228 309.10204 309.10204 47338.458 47338.458 -1307.1647 -1307.1647 Loop time of 178.908 on 1 procs for 1000 steps with 8000 atoms Performance: 0.483 ns/day, 49.697 hours/ns, 5.589 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 177.77 | 177.77 | 177.77 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24906 | 0.24906 | 0.24906 | 0.0 | 0.14 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.83579 | 0.83579 | 0.83579 | 0.0 | 0.47 Other | | 0.05594 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10630 ave 10630 max 10630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 615816 ave 615816 max 615816 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23163e+06 ave 1.23163e+06 max 1.23163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1231632 Ave neighs/atom = 153.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.822030872275, Press = -7.01846453307454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58768.631 -58768.631 -59088.228 -59088.228 309.10204 309.10204 47338.458 47338.458 -1307.1647 -1307.1647 28000 -58760.494 -58760.494 -59086.335 -59086.335 315.14138 315.14138 47265.229 47265.229 2442.8399 2442.8399 Loop time of 177.267 on 1 procs for 1000 steps with 8000 atoms Performance: 0.487 ns/day, 49.241 hours/ns, 5.641 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 176.21 | 176.21 | 176.21 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.7334 | 0.7334 | 0.7334 | 0.0 | 0.41 Other | | 0.176 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616206 ave 616206 max 616206 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23241e+06 ave 1.23241e+06 max 1.23241e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232412 Ave neighs/atom = 154.052 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.802854131251, Press = 0.0513112919669405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58760.494 -58760.494 -59086.335 -59086.335 315.14138 315.14138 47265.229 47265.229 2442.8399 2442.8399 29000 -58756.964 -58756.964 -59082.378 -59082.378 314.72895 314.72895 47301.046 47301.046 849.00433 849.00433 Loop time of 181.327 on 1 procs for 1000 steps with 8000 atoms Performance: 0.476 ns/day, 50.369 hours/ns, 5.515 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 180.42 | 180.42 | 180.42 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14 | 0.14 | 0.14 | 0.0 | 0.08 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.7175 | 0.7175 | 0.7175 | 0.0 | 0.40 Other | | 0.04598 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616678 ave 616678 max 616678 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23336e+06 ave 1.23336e+06 max 1.23336e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233356 Ave neighs/atom = 154.169 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.883611683329, Press = -4.34741157543911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58756.964 -58756.964 -59082.378 -59082.378 314.72895 314.72895 47301.046 47301.046 849.00433 849.00433 30000 -58762.085 -58762.085 -59086.963 -59086.963 314.20948 314.20948 47342.263 47342.263 -2833.3148 -2833.3148 Loop time of 205.579 on 1 procs for 1000 steps with 8000 atoms Performance: 0.420 ns/day, 57.105 hours/ns, 4.864 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.25 | 204.25 | 204.25 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19127 | 0.19127 | 0.19127 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.99757 | 0.99757 | 0.99757 | 0.0 | 0.49 Other | | 0.1365 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616465 ave 616465 max 616465 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23293e+06 ave 1.23293e+06 max 1.23293e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232930 Ave neighs/atom = 154.116 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903915075673, Press = -3.47840100910438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58762.085 -58762.085 -59086.963 -59086.963 314.20948 314.20948 47342.263 47342.263 -2833.3148 -2833.3148 31000 -58762.853 -58762.853 -59087.344 -59087.344 313.83548 313.83548 47332.087 47332.087 334.93869 334.93869 Loop time of 205.488 on 1 procs for 1000 steps with 8000 atoms Performance: 0.420 ns/day, 57.080 hours/ns, 4.866 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.14 | 204.14 | 204.14 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23164 | 0.23164 | 0.23164 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.98003 | 0.98003 | 0.98003 | 0.0 | 0.48 Other | | 0.1366 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10632 ave 10632 max 10632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616186 ave 616186 max 616186 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23237e+06 ave 1.23237e+06 max 1.23237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232372 Ave neighs/atom = 154.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970705948042, Press = -2.01397672176242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58762.853 -58762.853 -59087.344 -59087.344 313.83548 313.83548 47332.087 47332.087 334.93869 334.93869 32000 -58757.018 -58757.018 -59082.025 -59082.025 314.33461 314.33461 47291.308 47291.308 2268.2381 2268.2381 Loop time of 205.045 on 1 procs for 1000 steps with 8000 atoms Performance: 0.421 ns/day, 56.957 hours/ns, 4.877 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 203.65 | 203.65 | 203.65 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21043 | 0.21043 | 0.21043 | 0.0 | 0.10 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 1.0919 | 1.0919 | 1.0919 | 0.0 | 0.53 Other | | 0.09633 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616216 ave 616216 max 616216 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23243e+06 ave 1.23243e+06 max 1.23243e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232432 Ave neighs/atom = 154.054 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.985918675163, Press = -2.27725713476638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58757.018 -58757.018 -59082.025 -59082.025 314.33461 314.33461 47291.308 47291.308 2268.2381 2268.2381 33000 -58763.874 -58763.874 -59087.231 -59087.231 312.73921 312.73921 47274.345 47274.345 2789.4989 2789.4989 Loop time of 206.578 on 1 procs for 1000 steps with 8000 atoms Performance: 0.418 ns/day, 57.383 hours/ns, 4.841 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 205.23 | 205.23 | 205.23 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29204 | 0.29204 | 0.29204 | 0.0 | 0.14 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.93266 | 0.93266 | 0.93266 | 0.0 | 0.45 Other | | 0.1266 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10630 ave 10630 max 10630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616587 ave 616587 max 616587 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23317e+06 ave 1.23317e+06 max 1.23317e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233174 Ave neighs/atom = 154.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.013689222147, Press = 1.4495429184468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58763.874 -58763.874 -59087.231 -59087.231 312.73921 312.73921 47274.345 47274.345 2789.4989 2789.4989 34000 -58759.96 -58759.96 -59083.586 -59083.586 312.99928 312.99928 47310.414 47310.414 1401.9506 1401.9506 Loop time of 205.542 on 1 procs for 1000 steps with 8000 atoms Performance: 0.420 ns/day, 57.095 hours/ns, 4.865 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.12 | 204.12 | 204.12 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16096 | 0.16096 | 0.16096 | 0.0 | 0.08 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.1809 | 1.1809 | 1.1809 | 0.0 | 0.57 Other | | 0.07664 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616836 ave 616836 max 616836 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23367e+06 ave 1.23367e+06 max 1.23367e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233672 Ave neighs/atom = 154.209 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.045080957469, Press = -1.02762377751225 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58759.96 -58759.96 -59083.586 -59083.586 312.99928 312.99928 47310.414 47310.414 1401.9506 1401.9506 35000 -58766.439 -58766.439 -59088.475 -59088.475 311.46107 311.46107 47271.705 47271.705 2646.1936 2646.1936 Loop time of 205.444 on 1 procs for 1000 steps with 8000 atoms Performance: 0.421 ns/day, 57.068 hours/ns, 4.867 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 204.3 | 204.3 | 204.3 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15125 | 0.15125 | 0.15125 | 0.0 | 0.07 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.91764 | 0.91764 | 0.91764 | 0.0 | 0.45 Other | | 0.07695 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616351 ave 616351 max 616351 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2327e+06 ave 1.2327e+06 max 1.2327e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232702 Ave neighs/atom = 154.088 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.081858126431, Press = 0.503301105739302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58766.439 -58766.439 -59088.475 -59088.475 311.46107 311.46107 47271.705 47271.705 2646.1936 2646.1936 36000 -58767.83 -58767.83 -59088.684 -59088.684 310.31768 310.31768 47335.804 47335.804 66.29575 66.29575 Loop time of 199.641 on 1 procs for 1000 steps with 8000 atoms Performance: 0.433 ns/day, 55.456 hours/ns, 5.009 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.37 | 198.37 | 198.37 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13032 | 0.13032 | 0.13032 | 0.0 | 0.07 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.024 | 1.024 | 1.024 | 0.0 | 0.51 Other | | 0.1165 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616705 ave 616705 max 616705 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23341e+06 ave 1.23341e+06 max 1.23341e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233410 Ave neighs/atom = 154.176 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.071240685655, Press = -1.0026056565174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58767.83 -58767.83 -59088.684 -59088.684 310.31768 310.31768 47335.804 47335.804 66.29575 66.29575 37000 -58757.397 -58757.397 -59081.733 -59081.733 313.68537 313.68537 47317.719 47317.719 814.83768 814.83768 Loop time of 199.661 on 1 procs for 1000 steps with 8000 atoms Performance: 0.433 ns/day, 55.461 hours/ns, 5.008 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.37 | 198.37 | 198.37 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21275 | 0.21275 | 0.21275 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0006 | 1.0006 | 1.0006 | 0.0 | 0.50 Other | | 0.07625 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616132 ave 616132 max 616132 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23226e+06 ave 1.23226e+06 max 1.23226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232264 Ave neighs/atom = 154.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.052047870161, Press = -1.56348712589127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58757.397 -58757.397 -59081.733 -59081.733 313.68537 313.68537 47317.719 47317.719 814.83768 814.83768 38000 -58772.963 -58772.963 -59092.838 -59092.838 309.37133 309.37133 47336.801 47336.801 -1410.2277 -1410.2277 Loop time of 199.375 on 1 procs for 1000 steps with 8000 atoms Performance: 0.433 ns/day, 55.382 hours/ns, 5.016 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.31 | 198.31 | 198.31 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25041 | 0.25041 | 0.25041 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.75746 | 0.75746 | 0.75746 | 0.0 | 0.38 Other | | 0.05621 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616240 ave 616240 max 616240 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23248e+06 ave 1.23248e+06 max 1.23248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232480 Ave neighs/atom = 154.06 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.028330079225, Press = 0.715737920627237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58772.963 -58772.963 -59092.838 -59092.838 309.37133 309.37133 47336.801 47336.801 -1410.2277 -1410.2277 39000 -58757.392 -58757.392 -59086.361 -59086.361 318.16657 318.16657 47333.527 47333.527 -166.06623 -166.06623 Loop time of 197.344 on 1 procs for 1000 steps with 8000 atoms Performance: 0.438 ns/day, 54.818 hours/ns, 5.067 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 196.16 | 196.16 | 196.16 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1893 | 0.1893 | 0.1893 | 0.0 | 0.10 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.87862 | 0.87862 | 0.87862 | 0.0 | 0.45 Other | | 0.1161 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616305 ave 616305 max 616305 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23261e+06 ave 1.23261e+06 max 1.23261e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232610 Ave neighs/atom = 154.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.014360304016, Press = -1.02518284019798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58757.392 -58757.392 -59086.361 -59086.361 318.16657 318.16657 47333.527 47333.527 -166.06623 -166.06623 40000 -58761.191 -58761.191 -59085.711 -59085.711 313.86409 313.86409 47289.323 47289.323 616.71509 616.71509 Loop time of 200.755 on 1 procs for 1000 steps with 8000 atoms Performance: 0.430 ns/day, 55.765 hours/ns, 4.981 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.5 | 199.5 | 199.5 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17353 | 0.17353 | 0.17353 | 0.0 | 0.09 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.95789 | 0.95789 | 0.95789 | 0.0 | 0.48 Other | | 0.1264 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10630 ave 10630 max 10630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616424 ave 616424 max 616424 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23285e+06 ave 1.23285e+06 max 1.23285e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1232848 Ave neighs/atom = 154.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.016991590466, Press = 0.275323768392344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58761.191 -58761.191 -59085.711 -59085.711 313.86409 313.86409 47289.323 47289.323 616.71509 616.71509 41000 -58759.052 -58759.052 -59084.692 -59084.692 314.94656 314.94656 47305.205 47305.205 1466.041 1466.041 Loop time of 198.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.435 ns/day, 55.208 hours/ns, 5.031 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 197.49 | 197.49 | 197.49 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20058 | 0.20058 | 0.20058 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.96767 | 0.96767 | 0.96767 | 0.0 | 0.49 Other | | 0.09573 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616597 ave 616597 max 616597 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23319e+06 ave 1.23319e+06 max 1.23319e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233194 Ave neighs/atom = 154.149 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.069400749804, Press = -1.64632815155435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 39.35 | 39.35 | 39.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58759.052 -58759.052 -59084.692 -59084.692 314.94656 314.94656 47305.205 47305.205 1466.041 1466.041 42000 -58767.399 -58767.399 -59089.935 -59089.935 311.94483 311.94483 47321.358 47321.358 -779.15981 -779.15981 Loop time of 194.367 on 1 procs for 1000 steps with 8000 atoms Performance: 0.445 ns/day, 53.991 hours/ns, 5.145 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 193.06 | 193.06 | 193.06 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25157 | 0.25157 | 0.25157 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.95758 | 0.95758 | 0.95758 | 0.0 | 0.49 Other | | 0.09691 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 616510 ave 616510 max 616510 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.23302e+06 ave 1.23302e+06 max 1.23302e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1233020 Ave neighs/atom = 154.127 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 47321.2452148669 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0