# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324625968933*${_u_distance} variable latticeconst_converted equal 2.855324625968933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000469923 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1153807964 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1153807964*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1153807964 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8158.7872 -8158.7872 -8244.8702 -8244.8702 333.15 333.15 23279.115 23279.115 3949.7396 3949.7396 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95136 311.95136 23388.022 23388.022 -138.77085 -138.77085 Loop time of 26.8543 on 1 procs for 1000 steps with 2000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.238 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.322 | 26.322 | 26.322 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13803 | 0.13803 | 0.13803 | 0.0 | 0.51 Output | 0.00033617 | 0.00033617 | 0.00033617 | 0.0 | 0.00 Modify | 0.27999 | 0.27999 | 0.27999 | 0.0 | 1.04 Other | | 0.1144 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8066.9646 -8066.9646 -8147.5701 -8147.5701 311.95136 311.95136 23388.022 23388.022 -138.77085 -138.77085 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71269 326.71269 23373.824 23373.824 1005.8915 1005.8915 Loop time of 27.2297 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.725 timesteps/s 24.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.737 | 26.737 | 26.737 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076691 | 0.076691 | 0.076691 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.40214 | 0.40214 | 0.40214 | 0.0 | 1.48 Other | | 0.01358 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332050 ave 332050 max 332050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332050 Ave neighs/atom = 166.025 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8067.406 -8067.406 -8151.8256 -8151.8256 326.71269 326.71269 23373.824 23373.824 1005.8915 1005.8915 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.32647 324.32647 23397.431 23397.431 -898.65346 -898.65346 Loop time of 27.7058 on 1 procs for 1000 steps with 2000 atoms Performance: 3.118 ns/day, 7.696 hours/ns, 36.094 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.926 | 26.926 | 26.926 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18671 | 0.18671 | 0.18671 | 0.0 | 0.67 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.53964 | 0.53964 | 0.53964 | 0.0 | 1.95 Other | | 0.05366 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332996 ave 332996 max 332996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332996 Ave neighs/atom = 166.498 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8067.6418 -8067.6418 -8151.4449 -8151.4449 324.32647 324.32647 23397.431 23397.431 -898.65346 -898.65346 4000 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76004 338.76004 23352.223 23352.223 2803.6614 2803.6614 Loop time of 26.6454 on 1 procs for 1000 steps with 2000 atoms Performance: 3.243 ns/day, 7.401 hours/ns, 37.530 timesteps/s 24.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.14 | 26.14 | 26.14 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095596 | 0.095596 | 0.095596 | 0.0 | 0.36 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39675 | 0.39675 | 0.39675 | 0.0 | 1.49 Other | | 0.01335 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332756 ave 332756 max 332756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332756 Ave neighs/atom = 166.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8066.5247 -8066.5247 -8154.0573 -8154.0573 338.76004 338.76004 23352.223 23352.223 2803.6614 2803.6614 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95223 337.95223 23435.806 23435.806 -3212.1261 -3212.1261 Loop time of 26.0937 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.248 hours/ns, 38.323 timesteps/s 25.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.686 | 25.686 | 25.686 | 0.0 | 98.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065804 | 0.065804 | 0.065804 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26756 | 0.26756 | 0.26756 | 0.0 | 1.03 Other | | 0.07386 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333324 ave 333324 max 333324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333324 Ave neighs/atom = 166.662 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.563114765607, Press = -122.449638292378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8068.1393 -8068.1393 -8155.4632 -8155.4632 337.95223 337.95223 23435.806 23435.806 -3212.1261 -3212.1261 6000 -8065.912 -8065.912 -8152.29 -8152.29 334.29166 334.29166 23333.262 23333.262 3412.8158 3412.8158 Loop time of 25.6253 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.024 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.969 | 24.969 | 24.969 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15685 | 0.15685 | 0.15685 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.42637 | 0.42637 | 0.42637 | 0.0 | 1.66 Other | | 0.07348 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332966 ave 332966 max 332966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332966 Ave neighs/atom = 166.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.358239026699, Press = -16.4342036576559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8065.912 -8065.912 -8152.29 -8152.29 334.29166 334.29166 23333.262 23333.262 3412.8158 3412.8158 7000 -8064.0744 -8064.0744 -8147.9905 -8147.9905 324.76366 324.76366 23412.485 23412.485 -1422.6533 -1422.6533 Loop time of 24.9285 on 1 procs for 1000 steps with 2000 atoms Performance: 3.466 ns/day, 6.925 hours/ns, 40.115 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.354 | 24.354 | 24.354 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087242 | 0.087242 | 0.087242 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.42363 | 0.42363 | 0.42363 | 0.0 | 1.70 Other | | 0.06368 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332940 ave 332940 max 332940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332940 Ave neighs/atom = 166.47 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.398823313279, Press = 6.35164298750167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8064.0744 -8064.0744 -8147.9905 -8147.9905 324.76366 324.76366 23412.485 23412.485 -1422.6533 -1422.6533 8000 -8068.6486 -8068.6486 -8152.047 -8152.047 322.76057 322.76057 23382.017 23382.017 171.9769 171.9769 Loop time of 27.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 3.115 ns/day, 7.705 hours/ns, 36.053 timesteps/s 23.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.155 | 27.155 | 27.155 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.38 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46311 | 0.46311 | 0.46311 | 0.0 | 1.67 Other | | 0.01357 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332564 ave 332564 max 332564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332564 Ave neighs/atom = 166.282 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.381556147619, Press = 2.91353853901676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8068.6486 -8068.6486 -8152.047 -8152.047 322.76057 322.76057 23382.017 23382.017 171.9769 171.9769 9000 -8061.8303 -8061.8303 -8149.324 -8149.324 338.60944 338.60944 23409.79 23409.79 -945.12184 -945.12184 Loop time of 27.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.110 ns/day, 7.716 hours/ns, 35.999 timesteps/s 24.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.089 | 27.089 | 27.089 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30911 | 0.30911 | 0.30911 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.337 | 0.337 | 0.337 | 0.0 | 1.21 Other | | 0.04401 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332830 ave 332830 max 332830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332830 Ave neighs/atom = 166.415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.839750229344, Press = 0.0965515566030288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8061.8303 -8061.8303 -8149.324 -8149.324 338.60944 338.60944 23409.79 23409.79 -945.12184 -945.12184 10000 -8069.0333 -8069.0333 -8153.7989 -8153.7989 328.05157 328.05157 23370.909 23370.909 832.54345 832.54345 Loop time of 25.9751 on 1 procs for 1000 steps with 2000 atoms Performance: 3.326 ns/day, 7.215 hours/ns, 38.498 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.425 | 25.425 | 25.425 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095467 | 0.095467 | 0.095467 | 0.0 | 0.37 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.35084 | 0.35084 | 0.35084 | 0.0 | 1.35 Other | | 0.1033 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332840 ave 332840 max 332840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332840 Ave neighs/atom = 166.42 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.022784716331, Press = -0.925994565506782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8069.0333 -8069.0333 -8153.7989 -8153.7989 328.05157 328.05157 23370.909 23370.909 832.54345 832.54345 11000 -8067.3686 -8067.3686 -8150.9012 -8150.9012 323.27979 323.27979 23432.52 23432.52 -2775.1497 -2775.1497 Loop time of 24.8848 on 1 procs for 1000 steps with 2000 atoms Performance: 3.472 ns/day, 6.912 hours/ns, 40.185 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.412 | 24.412 | 24.412 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097261 | 0.097261 | 0.097261 | 0.0 | 0.39 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.34194 | 0.34194 | 0.34194 | 0.0 | 1.37 Other | | 0.03355 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333280 ave 333280 max 333280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333280 Ave neighs/atom = 166.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.825046169225, Press = 3.97024405726545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8067.3686 -8067.3686 -8150.9012 -8150.9012 323.27979 323.27979 23432.52 23432.52 -2775.1497 -2775.1497 12000 -8070.129 -8070.129 -8157.1122 -8157.1122 336.63387 336.63387 23353.803 23353.803 1914.4503 1914.4503 Loop time of 24.206 on 1 procs for 1000 steps with 2000 atoms Performance: 3.569 ns/day, 6.724 hours/ns, 41.312 timesteps/s 26.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.555 | 23.555 | 23.555 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2058 | 0.2058 | 0.2058 | 0.0 | 0.85 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.43148 | 0.43148 | 0.43148 | 0.0 | 1.78 Other | | 0.01394 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332424 ave 332424 max 332424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332424 Ave neighs/atom = 166.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.283801627744, Press = 0.463143081162488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8070.129 -8070.129 -8157.1122 -8157.1122 336.63387 336.63387 23353.803 23353.803 1914.4503 1914.4503 13000 -8067.0225 -8067.0225 -8153.3214 -8153.3214 333.98549 333.98549 23421.555 23421.555 -2174.0385 -2174.0385 Loop time of 22.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 3.830 ns/day, 6.267 hours/ns, 44.326 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.947 | 21.947 | 21.947 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14627 | 0.14627 | 0.14627 | 0.0 | 0.65 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.40236 | 0.40236 | 0.40236 | 0.0 | 1.78 Other | | 0.064 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333506 ave 333506 max 333506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333506 Ave neighs/atom = 166.753 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.207056463851, Press = 2.9033406654247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8067.0225 -8067.0225 -8153.3214 -8153.3214 333.98549 333.98549 23421.555 23421.555 -2174.0385 -2174.0385 14000 -8069.3172 -8069.3172 -8155.2986 -8155.2986 332.75692 332.75692 23339.497 23339.497 2843.3264 2843.3264 Loop time of 22.4723 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.242 hours/ns, 44.499 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.019 | 22.019 | 22.019 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087355 | 0.087355 | 0.087355 | 0.0 | 0.39 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.30234 | 0.30234 | 0.30234 | 0.0 | 1.35 Other | | 0.0635 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332904 ave 332904 max 332904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332904 Ave neighs/atom = 166.452 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.269713073407, Press = 0.884331460608322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8069.3172 -8069.3172 -8155.2986 -8155.2986 332.75692 332.75692 23339.497 23339.497 2843.3264 2843.3264 15000 -8069.9477 -8069.9477 -8153.2642 -8153.2642 322.44314 322.44314 23423.384 23423.384 -2797.7213 -2797.7213 Loop time of 21.7698 on 1 procs for 1000 steps with 2000 atoms Performance: 3.969 ns/day, 6.047 hours/ns, 45.935 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.5 | 21.5 | 21.5 | 0.0 | 98.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065402 | 0.065402 | 0.065402 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16091 | 0.16091 | 0.16091 | 0.0 | 0.74 Other | | 0.04346 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333566 ave 333566 max 333566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333566 Ave neighs/atom = 166.783 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.112906078758, Press = 2.55652971936871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8069.9477 -8069.9477 -8153.2642 -8153.2642 322.44314 322.44314 23423.384 23423.384 -2797.7213 -2797.7213 16000 -8067.4539 -8067.4539 -8153.6615 -8153.6615 333.63234 333.63234 23341.02 23341.02 3383.4222 3383.4222 Loop time of 21.4622 on 1 procs for 1000 steps with 2000 atoms Performance: 4.026 ns/day, 5.962 hours/ns, 46.594 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.983 | 20.983 | 20.983 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1255 | 0.1255 | 0.1255 | 0.0 | 0.58 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.32078 | 0.32078 | 0.32078 | 0.0 | 1.49 Other | | 0.03322 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332692 ave 332692 max 332692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332692 Ave neighs/atom = 166.346 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.081981549239, Press = -2.85229293364933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8067.4539 -8067.4539 -8153.6615 -8153.6615 333.63234 333.63234 23341.02 23341.02 3383.4222 3383.4222 17000 -8068.9 -8068.9 -8154.2746 -8154.2746 330.40857 330.40857 23406.828 23406.828 -1303.929 -1303.929 Loop time of 21.1968 on 1 procs for 1000 steps with 2000 atoms Performance: 4.076 ns/day, 5.888 hours/ns, 47.177 timesteps/s 31.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.744 | 20.744 | 20.744 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086307 | 0.086307 | 0.086307 | 0.0 | 0.41 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35265 | 0.35265 | 0.35265 | 0.0 | 1.66 Other | | 0.01371 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333360 ave 333360 max 333360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333360 Ave neighs/atom = 166.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.947816104182, Press = 5.16853461906605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8068.9 -8068.9 -8154.2746 -8154.2746 330.40857 330.40857 23406.828 23406.828 -1303.929 -1303.929 18000 -8067.7715 -8067.7715 -8152.9241 -8152.9241 329.54913 329.54913 23365.569 23365.569 1441.7149 1441.7149 Loop time of 22.2185 on 1 procs for 1000 steps with 2000 atoms Performance: 3.889 ns/day, 6.172 hours/ns, 45.008 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.586 | 21.586 | 21.586 | 0.0 | 97.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15104 | 0.15104 | 0.15104 | 0.0 | 0.68 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.464 | 0.464 | 0.464 | 0.0 | 2.09 Other | | 0.01772 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333012 ave 333012 max 333012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333012 Ave neighs/atom = 166.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.002246501307, Press = -1.06943115855199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8067.7715 -8067.7715 -8152.9241 -8152.9241 329.54913 329.54913 23365.569 23365.569 1441.7149 1441.7149 19000 -8067.823 -8067.823 -8152.366 -8152.366 327.19033 327.19033 23400.978 23400.978 -1020.3685 -1020.3685 Loop time of 21.8685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.951 ns/day, 6.075 hours/ns, 45.728 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.316 | 21.316 | 21.316 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1369 | 0.1369 | 0.1369 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.3315 | 0.3315 | 0.3315 | 0.0 | 1.52 Other | | 0.08368 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333316 ave 333316 max 333316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333316 Ave neighs/atom = 166.658 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.872324922469, Press = 1.88527259334706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8067.823 -8067.823 -8152.366 -8152.366 327.19033 327.19033 23400.978 23400.978 -1020.3685 -1020.3685 20000 -8069.518 -8069.518 -8154.4812 -8154.4812 328.81639 328.81639 23366.907 23366.907 1181.5082 1181.5082 Loop time of 20.9834 on 1 procs for 1000 steps with 2000 atoms Performance: 4.118 ns/day, 5.829 hours/ns, 47.657 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.526 | 20.526 | 20.526 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12553 | 0.12553 | 0.12553 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2786 | 0.2786 | 0.2786 | 0.0 | 1.33 Other | | 0.05366 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332792 ave 332792 max 332792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332792 Ave neighs/atom = 166.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792252059159, Press = -0.882993052184157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8069.518 -8069.518 -8154.4812 -8154.4812 328.81639 328.81639 23366.907 23366.907 1181.5082 1181.5082 21000 -8069.8261 -8069.8261 -8155.4917 -8155.4917 331.53488 331.53488 23425.289 23425.289 -2606.4171 -2606.4171 Loop time of 20.5581 on 1 procs for 1000 steps with 2000 atoms Performance: 4.203 ns/day, 5.711 hours/ns, 48.643 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.039 | 20.039 | 20.039 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16586 | 0.16586 | 0.16586 | 0.0 | 0.81 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.28978 | 0.28978 | 0.28978 | 0.0 | 1.41 Other | | 0.06334 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333344 ave 333344 max 333344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333344 Ave neighs/atom = 166.672 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.675744816254, Press = 3.50047624208938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8069.8261 -8069.8261 -8155.4917 -8155.4917 331.53488 331.53488 23425.289 23425.289 -2606.4171 -2606.4171 22000 -8063.1792 -8063.1792 -8148.6865 -8148.6865 330.92183 330.92183 23338.602 23338.602 3876.8699 3876.8699 Loop time of 20.2189 on 1 procs for 1000 steps with 2000 atoms Performance: 4.273 ns/day, 5.616 hours/ns, 49.459 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.66 | 19.66 | 19.66 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18542 | 0.18542 | 0.18542 | 0.0 | 0.92 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.32038 | 0.32038 | 0.32038 | 0.0 | 1.58 Other | | 0.05327 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333048 ave 333048 max 333048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333048 Ave neighs/atom = 166.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.766110475597, Press = -2.65620006465041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8063.1792 -8063.1792 -8148.6865 -8148.6865 330.92183 330.92183 23338.602 23338.602 3876.8699 3876.8699 23000 -8068.2429 -8068.2429 -8153.8868 -8153.8868 331.45073 331.45073 23422.147 23422.147 -2285.1038 -2285.1038 Loop time of 19.9996 on 1 procs for 1000 steps with 2000 atoms Performance: 4.320 ns/day, 5.555 hours/ns, 50.001 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.449 | 19.449 | 19.449 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20596 | 0.20596 | 0.20596 | 0.0 | 1.03 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.31082 | 0.31082 | 0.31082 | 0.0 | 1.55 Other | | 0.03337 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333164 ave 333164 max 333164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333164 Ave neighs/atom = 166.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.884187688468, Press = 1.81586484380772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8068.2429 -8068.2429 -8153.8868 -8153.8868 331.45073 331.45073 23422.147 23422.147 -2285.1038 -2285.1038 24000 -8064.2482 -8064.2482 -8151.8459 -8151.8459 339.01222 339.01222 23352.757 23352.757 2797.1008 2797.1008 Loop time of 20.026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.314 ns/day, 5.563 hours/ns, 49.935 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.628 | 19.628 | 19.628 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11536 | 0.11536 | 0.11536 | 0.0 | 0.58 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22936 | 0.22936 | 0.22936 | 0.0 | 1.15 Other | | 0.05356 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332954 ave 332954 max 332954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332954 Ave neighs/atom = 166.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.070764397218, Press = 0.258043193266266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8064.2482 -8064.2482 -8151.8459 -8151.8459 339.01222 339.01222 23352.757 23352.757 2797.1008 2797.1008 25000 -8068.3238 -8068.3238 -8154.7936 -8154.7936 334.64738 334.64738 23412.638 23412.638 -1479.3445 -1479.3445 Loop time of 19.2158 on 1 procs for 1000 steps with 2000 atoms Performance: 4.496 ns/day, 5.338 hours/ns, 52.040 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.787 | 18.787 | 18.787 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13413 | 0.13413 | 0.13413 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26145 | 0.26145 | 0.26145 | 0.0 | 1.36 Other | | 0.03339 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333256 ave 333256 max 333256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333256 Ave neighs/atom = 166.628 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.105669019078, Press = 2.19320662557174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8068.3238 -8068.3238 -8154.7936 -8154.7936 334.64738 334.64738 23412.638 23412.638 -1479.3445 -1479.3445 26000 -8063.6945 -8063.6945 -8151.3957 -8151.3957 339.41298 339.41298 23375.212 23375.212 1123.9992 1123.9992 Loop time of 19.7438 on 1 procs for 1000 steps with 2000 atoms Performance: 4.376 ns/day, 5.484 hours/ns, 50.649 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.412 | 19.412 | 19.412 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082471 | 0.082471 | 0.082471 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21605 | 0.21605 | 0.21605 | 0.0 | 1.09 Other | | 0.03348 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333008 ave 333008 max 333008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333008 Ave neighs/atom = 166.504 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.234089871349, Press = -0.319245813710424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8063.6945 -8063.6945 -8151.3957 -8151.3957 339.41298 339.41298 23375.212 23375.212 1123.9992 1123.9992 27000 -8068.2389 -8068.2389 -8154.4083 -8154.4083 333.48451 333.48451 23401.62 23401.62 -917.11899 -917.11899 Loop time of 19.8059 on 1 procs for 1000 steps with 2000 atoms Performance: 4.362 ns/day, 5.502 hours/ns, 50.490 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.46 | 19.46 | 19.46 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13248 | 0.13248 | 0.13248 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17985 | 0.17985 | 0.17985 | 0.0 | 0.91 Other | | 0.03329 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333126 ave 333126 max 333126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333126 Ave neighs/atom = 166.563 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.426050932738, Press = -0.557435104256603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8068.2389 -8068.2389 -8154.4083 -8154.4083 333.48451 333.48451 23401.62 23401.62 -917.11899 -917.11899 28000 -8065.2895 -8065.2895 -8151.1508 -8151.1508 332.29213 332.29213 23383.983 23383.983 468.44999 468.44999 Loop time of 19.8666 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.336 timesteps/s 32.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.504 | 19.504 | 19.504 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13434 | 0.13434 | 0.13434 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19435 | 0.19435 | 0.19435 | 0.0 | 0.98 Other | | 0.03351 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333032 ave 333032 max 333032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333032 Ave neighs/atom = 166.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.424890440401, Press = -0.0128456441559752 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8065.2895 -8065.2895 -8151.1508 -8151.1508 332.29213 332.29213 23383.983 23383.983 468.44999 468.44999 29000 -8069.4328 -8069.4328 -8154.783 -8154.783 330.31406 330.31406 23395.716 23395.716 -900.85986 -900.85986 Loop time of 19.452 on 1 procs for 1000 steps with 2000 atoms Performance: 4.442 ns/day, 5.403 hours/ns, 51.409 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.197 | 19.197 | 19.197 | 0.0 | 98.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047709 | 0.047709 | 0.047709 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19296 | 0.19296 | 0.19296 | 0.0 | 0.99 Other | | 0.01482 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332768 ave 332768 max 332768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332768 Ave neighs/atom = 166.384 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.447291101313, Press = -0.666154519690862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8069.4328 -8069.4328 -8154.783 -8154.783 330.31406 330.31406 23395.716 23395.716 -900.85986 -900.85986 30000 -8066.7611 -8066.7611 -8153.0859 -8153.0859 334.08596 334.08596 23367.701 23367.701 1296.7711 1296.7711 Loop time of 21.6675 on 1 procs for 1000 steps with 2000 atoms Performance: 3.988 ns/day, 6.019 hours/ns, 46.152 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.241 | 21.241 | 21.241 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14222 | 0.14222 | 0.14222 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27133 | 0.27133 | 0.27133 | 0.0 | 1.25 Other | | 0.01333 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332906 ave 332906 max 332906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332906 Ave neighs/atom = 166.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.453150861129, Press = 3.81779142801424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8066.7611 -8066.7611 -8153.0859 -8153.0859 334.08596 334.08596 23367.701 23367.701 1296.7711 1296.7711 31000 -8068.8294 -8068.8294 -8153.9885 -8153.9885 329.57432 329.57432 23406.258 23406.258 -1397.9617 -1397.9617 Loop time of 21.3789 on 1 procs for 1000 steps with 2000 atoms Performance: 4.041 ns/day, 5.939 hours/ns, 46.775 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.988 | 20.988 | 20.988 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086108 | 0.086108 | 0.086108 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29132 | 0.29132 | 0.29132 | 0.0 | 1.36 Other | | 0.01379 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333078 ave 333078 max 333078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333078 Ave neighs/atom = 166.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.433826740062, Press = -4.07760944892467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8068.8294 -8068.8294 -8153.9885 -8153.9885 329.57432 329.57432 23406.258 23406.258 -1397.9617 -1397.9617 32000 -8066.9115 -8066.9115 -8152.4343 -8152.4343 330.98195 330.98195 23383.679 23383.679 548.31648 548.31648 Loop time of 20.364 on 1 procs for 1000 steps with 2000 atoms Performance: 4.243 ns/day, 5.657 hours/ns, 49.106 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.883 | 19.883 | 19.883 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16567 | 0.16567 | 0.16567 | 0.0 | 0.81 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24167 | 0.24167 | 0.24167 | 0.0 | 1.19 Other | | 0.0735 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333068 ave 333068 max 333068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333068 Ave neighs/atom = 166.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.466234464927, Press = 3.09881138273851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8066.9115 -8066.9115 -8152.4343 -8152.4343 330.98195 330.98195 23383.679 23383.679 548.31648 548.31648 33000 -8064.8198 -8064.8198 -8152.2368 -8152.2368 338.31285 338.31285 23385.92 23385.92 807.21585 807.21585 Loop time of 19.9194 on 1 procs for 1000 steps with 2000 atoms Performance: 4.337 ns/day, 5.533 hours/ns, 50.202 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.54 | 19.54 | 19.54 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19548 | 0.19548 | 0.19548 | 0.0 | 0.98 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15021 | 0.15021 | 0.15021 | 0.0 | 0.75 Other | | 0.03323 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332962 ave 332962 max 332962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332962 Ave neighs/atom = 166.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.450314143047, Press = -0.853525272449045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8064.8198 -8064.8198 -8152.2368 -8152.2368 338.31285 338.31285 23385.92 23385.92 807.21585 807.21585 34000 -8068.1774 -8068.1774 -8154.4145 -8154.4145 333.74624 333.74624 23382.518 23382.518 606.82451 606.82451 Loop time of 19.5247 on 1 procs for 1000 steps with 2000 atoms Performance: 4.425 ns/day, 5.424 hours/ns, 51.217 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.186 | 19.186 | 19.186 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055374 | 0.055374 | 0.055374 | 0.0 | 0.28 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21017 | 0.21017 | 0.21017 | 0.0 | 1.08 Other | | 0.07339 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332924 ave 332924 max 332924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332924 Ave neighs/atom = 166.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.497740628994, Press = 1.44231240128237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8068.1774 -8068.1774 -8154.4145 -8154.4145 333.74624 333.74624 23382.518 23382.518 606.82451 606.82451 35000 -8069.1459 -8069.1459 -8154.862 -8154.862 331.72987 331.72987 23365.598 23365.598 1561.195 1561.195 Loop time of 20.0392 on 1 procs for 1000 steps with 2000 atoms Performance: 4.312 ns/day, 5.566 hours/ns, 49.902 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.719 | 19.719 | 19.719 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075212 | 0.075212 | 0.075212 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21151 | 0.21151 | 0.21151 | 0.0 | 1.06 Other | | 0.03333 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333156 ave 333156 max 333156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333156 Ave neighs/atom = 166.578 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.541824532078, Press = -0.161103653973197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8069.1459 -8069.1459 -8154.862 -8154.862 331.72987 331.72987 23365.598 23365.598 1561.195 1561.195 36000 -8066.861 -8066.861 -8153.4413 -8153.4413 335.07469 335.07469 23435.459 23435.459 -3137.3683 -3137.3683 Loop time of 20.4216 on 1 procs for 1000 steps with 2000 atoms Performance: 4.231 ns/day, 5.673 hours/ns, 48.968 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.942 | 19.942 | 19.942 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12646 | 0.12646 | 0.12646 | 0.0 | 0.62 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.34038 | 0.34038 | 0.34038 | 0.0 | 1.67 Other | | 0.0132 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333108 ave 333108 max 333108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333108 Ave neighs/atom = 166.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.565441058098, Press = 0.561063757185583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8066.861 -8066.861 -8153.4413 -8153.4413 335.07469 335.07469 23435.459 23435.459 -3137.3683 -3137.3683 37000 -8066.5028 -8066.5028 -8151.3464 -8151.3464 328.35353 328.35353 23355.573 23355.573 2137.169 2137.169 Loop time of 23.2857 on 1 procs for 1000 steps with 2000 atoms Performance: 3.710 ns/day, 6.468 hours/ns, 42.945 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.816 | 22.816 | 22.816 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095442 | 0.095442 | 0.095442 | 0.0 | 0.41 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.33067 | 0.33067 | 0.33067 | 0.0 | 1.42 Other | | 0.04329 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332824 ave 332824 max 332824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332824 Ave neighs/atom = 166.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.498022577019, Press = -0.557083812621169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8066.5028 -8066.5028 -8151.3464 -8151.3464 328.35353 328.35353 23355.573 23355.573 2137.169 2137.169 38000 -8067.3207 -8067.3207 -8155.3143 -8155.3143 340.5444 340.5444 23418.879 23418.879 -2171.949 -2171.949 Loop time of 23.3678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.697 ns/day, 6.491 hours/ns, 42.794 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.874 | 22.874 | 22.874 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16735 | 0.16735 | 0.16735 | 0.0 | 0.72 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26247 | 0.26247 | 0.26247 | 0.0 | 1.12 Other | | 0.06442 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333136 ave 333136 max 333136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333136 Ave neighs/atom = 166.568 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.514820884921, Press = 0.287602644186774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8067.3207 -8067.3207 -8155.3143 -8155.3143 340.5444 340.5444 23418.879 23418.879 -2171.949 -2171.949 39000 -8072.3569 -8072.3569 -8156.9462 -8156.9462 327.36937 327.36937 23360.171 23360.171 1504.0217 1504.0217 Loop time of 23.7352 on 1 procs for 1000 steps with 2000 atoms Performance: 3.640 ns/day, 6.593 hours/ns, 42.132 timesteps/s 27.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.281 | 23.281 | 23.281 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16647 | 0.16647 | 0.16647 | 0.0 | 0.70 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.24373 | 0.24373 | 0.24373 | 0.0 | 1.03 Other | | 0.0438 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332998 ave 332998 max 332998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332998 Ave neighs/atom = 166.499 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.401919290636, Press = 0.108460204275306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8072.3569 -8072.3569 -8156.9462 -8156.9462 327.36937 327.36937 23360.171 23360.171 1504.0217 1504.0217 40000 -8068.5283 -8068.5283 -8156.5339 -8156.5339 340.59066 340.59066 23397.441 23397.441 -836.37261 -836.37261 Loop time of 23.9003 on 1 procs for 1000 steps with 2000 atoms Performance: 3.615 ns/day, 6.639 hours/ns, 41.840 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.46 | 23.46 | 23.46 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09764 | 0.09764 | 0.09764 | 0.0 | 0.41 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.3289 | 0.3289 | 0.3289 | 0.0 | 1.38 Other | | 0.01406 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333462 ave 333462 max 333462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333462 Ave neighs/atom = 166.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.379525479089, Press = 0.0263563338883768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8068.5283 -8068.5283 -8156.5339 -8156.5339 340.59066 340.59066 23397.441 23397.441 -836.37261 -836.37261 41000 -8068.6128 -8068.6128 -8154.91 -8154.91 333.97878 333.97878 23389.709 23389.709 -543.55404 -543.55404 Loop time of 23.2995 on 1 procs for 1000 steps with 2000 atoms Performance: 3.708 ns/day, 6.472 hours/ns, 42.919 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.773 | 22.773 | 22.773 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11652 | 0.11652 | 0.11652 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31533 | 0.31533 | 0.31533 | 0.0 | 1.35 Other | | 0.0944 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333058 ave 333058 max 333058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333058 Ave neighs/atom = 166.529 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.360717182572, Press = -0.0366277948209842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8068.6128 -8068.6128 -8154.91 -8154.91 333.97878 333.97878 23389.709 23389.709 -543.55404 -543.55404 42000 -8063.2053 -8063.2053 -8150.5658 -8150.5658 338.09426 338.09426 23395.03 23395.03 -353.67202 -353.67202 Loop time of 23.1793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.727 ns/day, 6.439 hours/ns, 43.142 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.65 | 22.65 | 22.65 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18993 | 0.18993 | 0.18993 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32515 | 0.32515 | 0.32515 | 0.0 | 1.40 Other | | 0.01403 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333042 ave 333042 max 333042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333042 Ave neighs/atom = 166.521 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.433684187022, Press = -0.383900510220418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8063.2053 -8063.2053 -8150.5658 -8150.5658 338.09426 338.09426 23395.03 23395.03 -353.67202 -353.67202 43000 -8067.1872 -8067.1872 -8155.7691 -8155.7691 342.82113 342.82113 23376.766 23376.766 644.05878 644.05878 Loop time of 22.4355 on 1 procs for 1000 steps with 2000 atoms Performance: 3.851 ns/day, 6.232 hours/ns, 44.572 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.961 | 21.961 | 21.961 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09087 | 0.09087 | 0.09087 | 0.0 | 0.41 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34003 | 0.34003 | 0.34003 | 0.0 | 1.52 Other | | 0.04338 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332770 ave 332770 max 332770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332770 Ave neighs/atom = 166.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.454050064223, Press = 0.328437473509692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8067.1872 -8067.1872 -8155.7691 -8155.7691 342.82113 342.82113 23376.766 23376.766 644.05878 644.05878 44000 -8066.9962 -8066.9962 -8153.981 -8153.981 336.64051 336.64051 23408.316 23408.316 -1452.0136 -1452.0136 Loop time of 22.4403 on 1 procs for 1000 steps with 2000 atoms Performance: 3.850 ns/day, 6.233 hours/ns, 44.563 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.847 | 21.847 | 21.847 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18592 | 0.18592 | 0.18592 | 0.0 | 0.83 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.35374 | 0.35374 | 0.35374 | 0.0 | 1.58 Other | | 0.05366 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333254 ave 333254 max 333254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333254 Ave neighs/atom = 166.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.528627183684, Press = -0.645662329680892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8066.9962 -8066.9962 -8153.981 -8153.981 336.64051 336.64051 23408.316 23408.316 -1452.0136 -1452.0136 45000 -8066.1068 -8066.1068 -8152.9681 -8152.9681 336.16229 336.16229 23340.21 23340.21 3359.9027 3359.9027 Loop time of 21.4679 on 1 procs for 1000 steps with 2000 atoms Performance: 4.025 ns/day, 5.963 hours/ns, 46.581 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.009 | 21.009 | 21.009 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085177 | 0.085177 | 0.085177 | 0.0 | 0.40 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.34005 | 0.34005 | 0.34005 | 0.0 | 1.58 Other | | 0.03334 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333088 ave 333088 max 333088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333088 Ave neighs/atom = 166.544 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.459647594766, Press = 1.15829331142901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8066.1068 -8066.1068 -8152.9681 -8152.9681 336.16229 336.16229 23340.21 23340.21 3359.9027 3359.9027 46000 -8071.097 -8071.097 -8154.9635 -8154.9635 324.57201 324.57201 23438.479 23438.479 -3920.3495 -3920.3495 Loop time of 20.3938 on 1 procs for 1000 steps with 2000 atoms Performance: 4.237 ns/day, 5.665 hours/ns, 49.034 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.714 | 19.714 | 19.714 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20567 | 0.20567 | 0.20567 | 0.0 | 1.01 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41086 | 0.41086 | 0.41086 | 0.0 | 2.01 Other | | 0.06339 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333164 ave 333164 max 333164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333164 Ave neighs/atom = 166.582 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.416234668754, Press = -1.18977904210922 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8071.097 -8071.097 -8154.9635 -8154.9635 324.57201 324.57201 23438.479 23438.479 -3920.3495 -3920.3495 47000 -8064.5429 -8064.5429 -8151.5973 -8151.5973 336.90934 336.90934 23365.462 23365.462 1483.9203 1483.9203 Loop time of 20.0953 on 1 procs for 1000 steps with 2000 atoms Performance: 4.300 ns/day, 5.582 hours/ns, 49.763 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.756 | 19.756 | 19.756 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075984 | 0.075984 | 0.075984 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23012 | 0.23012 | 0.23012 | 0.0 | 1.15 Other | | 0.03351 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332912 ave 332912 max 332912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332912 Ave neighs/atom = 166.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.376994423604, Press = 0.435571419970223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8064.5429 -8064.5429 -8151.5973 -8151.5973 336.90934 336.90934 23365.462 23365.462 1483.9203 1483.9203 48000 -8070.8163 -8070.8163 -8155.3217 -8155.3217 327.04475 327.04475 23387.895 23387.895 -370.01103 -370.01103 Loop time of 20.4231 on 1 procs for 1000 steps with 2000 atoms Performance: 4.230 ns/day, 5.673 hours/ns, 48.964 timesteps/s 32.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.005 | 20.005 | 20.005 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14206 | 0.14206 | 0.14206 | 0.0 | 0.70 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26223 | 0.26223 | 0.26223 | 0.0 | 1.28 Other | | 0.01341 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333202 ave 333202 max 333202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333202 Ave neighs/atom = 166.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 23388.1337495432 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0