# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.1529443442821545*${_u_distance} variable latticeconst_converted equal 4.1529443442821545*1 lattice fcc ${latticeconst_converted} lattice fcc 4.15294434428215 Lattice spacing in x,y,z = 4.15294 4.15294 4.15294 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (41.5294 41.5294 41.5294) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000550985 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 pair_coeff * * Au mass 1 ${mass_converted} mass 1 196.96655 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 71625.6098648055 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71625.6098648055/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 71625.6098648055/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 71625.6098648055/(1*1*${_u_distance}) variable V0_metal equal 71625.6098648055/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 71625.6098648055*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 71625.6098648055 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7.75 ghost atom cutoff = 7.75 binsize = 3.875, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.75 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.606 | 4.606 | 4.606 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11960.611 -11960.611 -12132.82 -12132.82 333.15 333.15 71625.61 71625.61 2568.0396 2568.0396 1000 -11761.535 -11761.535 -11943.416 -11943.416 351.86066 351.86066 73036.83 73036.83 2297.114 2297.114 Loop time of 18.7994 on 1 procs for 1000 steps with 4000 atoms Performance: 4.596 ns/day, 5.222 hours/ns, 53.193 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.378 | 18.378 | 18.378 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059293 | 0.059293 | 0.059293 | 0.0 | 0.32 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.32201 | 0.32201 | 0.32201 | 0.0 | 1.71 Other | | 0.04008 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 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: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11761.535 -11761.535 -11943.416 -11943.416 351.86066 351.86066 73036.83 73036.83 2297.114 2297.114 2000 -11784.292 -11784.292 -11952.205 -11952.205 324.83914 324.83914 73065.969 73065.969 427.11525 427.11525 Loop time of 21.3724 on 1 procs for 1000 steps with 4000 atoms Performance: 4.043 ns/day, 5.937 hours/ns, 46.789 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.773 | 20.773 | 20.773 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089187 | 0.089187 | 0.089187 | 0.0 | 0.42 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.49001 | 0.49001 | 0.49001 | 0.0 | 2.29 Other | | 0.01998 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 405114 ave 405114 max 405114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 405114 Ave neighs/atom = 101.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11784.292 -11784.292 -11952.205 -11952.205 324.83914 324.83914 73065.969 73065.969 427.11525 427.11525 3000 -11784.325 -11784.325 -11953.205 -11953.205 326.70811 326.70811 73058.095 73058.095 331.4415 331.4415 Loop time of 20.5688 on 1 procs for 1000 steps with 4000 atoms Performance: 4.201 ns/day, 5.714 hours/ns, 48.617 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.17 | 20.17 | 20.17 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059198 | 0.059198 | 0.059198 | 0.0 | 0.29 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.31957 | 0.31957 | 0.31957 | 0.0 | 1.55 Other | | 0.02001 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402924 ave 402924 max 402924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402924 Ave neighs/atom = 100.731 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11784.325 -11784.325 -11953.205 -11953.205 326.70811 326.70811 73058.095 73058.095 331.4415 331.4415 4000 -11780.962 -11780.962 -11952.956 -11952.956 332.73424 332.73424 73111.381 73111.381 -542.874 -542.874 Loop time of 20.7934 on 1 procs for 1000 steps with 4000 atoms Performance: 4.155 ns/day, 5.776 hours/ns, 48.092 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.338 | 20.338 | 20.338 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055133 | 0.055133 | 0.055133 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.37982 | 0.37982 | 0.37982 | 0.0 | 1.83 Other | | 0.02008 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402910 ave 402910 max 402910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402910 Ave neighs/atom = 100.728 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11780.962 -11780.962 -11952.956 -11952.956 332.73424 332.73424 73111.381 73111.381 -542.874 -542.874 5000 -11778.83 -11778.83 -11952.078 -11952.078 335.16041 335.16041 73132.092 73132.092 -819.1634 -819.1634 Loop time of 20.7178 on 1 procs for 1000 steps with 4000 atoms Performance: 4.170 ns/day, 5.755 hours/ns, 48.268 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.299 | 20.299 | 20.299 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10909 | 0.10909 | 0.10909 | 0.0 | 0.53 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24024 | 0.24024 | 0.24024 | 0.0 | 1.16 Other | | 0.06991 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402172 ave 402172 max 402172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402172 Ave neighs/atom = 100.543 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.096103867854, Press = -192.093729669569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11778.83 -11778.83 -11952.078 -11952.078 335.16041 335.16041 73132.092 73132.092 -819.1634 -819.1634 6000 -11784.185 -11784.185 -11959.514 -11959.514 339.18492 339.18492 73020.36 73020.36 290.1534 290.1534 Loop time of 21.084 on 1 procs for 1000 steps with 4000 atoms Performance: 4.098 ns/day, 5.857 hours/ns, 47.429 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.265 | 20.265 | 20.265 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22998 | 0.22998 | 0.22998 | 0.0 | 1.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.48917 | 0.48917 | 0.48917 | 0.0 | 2.32 Other | | 0.1001 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401464 ave 401464 max 401464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401464 Ave neighs/atom = 100.366 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.601294315845, Press = 15.0155633269121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11784.185 -11784.185 -11959.514 -11959.514 339.18492 339.18492 73020.36 73020.36 290.1534 290.1534 7000 -11779.971 -11779.971 -11952.095 -11952.095 332.98645 332.98645 73181.519 73181.519 -1761.8678 -1761.8678 Loop time of 20.3026 on 1 procs for 1000 steps with 4000 atoms Performance: 4.256 ns/day, 5.640 hours/ns, 49.255 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.939 | 19.939 | 19.939 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099504 | 0.099504 | 0.099504 | 0.0 | 0.49 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24386 | 0.24386 | 0.24386 | 0.0 | 1.20 Other | | 0.01975 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402706 ave 402706 max 402706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402706 Ave neighs/atom = 100.677 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.125940531122, Press = 7.32361835104457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11779.971 -11779.971 -11952.095 -11952.095 332.98645 332.98645 73181.519 73181.519 -1761.8678 -1761.8678 8000 -11777.453 -11777.453 -11951.685 -11951.685 337.06353 337.06353 73138.76 73138.76 -868.43505 -868.43505 Loop time of 19.9015 on 1 procs for 1000 steps with 4000 atoms Performance: 4.341 ns/day, 5.528 hours/ns, 50.247 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.357 | 19.357 | 19.357 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11992 | 0.11992 | 0.11992 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.3448 | 0.3448 | 0.3448 | 0.0 | 1.73 Other | | 0.08011 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400540 ave 400540 max 400540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400540 Ave neighs/atom = 100.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.142017131702, Press = 3.88549987333644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11777.453 -11777.453 -11951.685 -11951.685 337.06353 337.06353 73138.76 73138.76 -868.43505 -868.43505 9000 -11784.071 -11784.071 -11956.544 -11956.544 333.66079 333.66079 73062.581 73062.581 -184.35061 -184.35061 Loop time of 20.1854 on 1 procs for 1000 steps with 4000 atoms Performance: 4.280 ns/day, 5.607 hours/ns, 49.541 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.742 | 19.742 | 19.742 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039331 | 0.039331 | 0.039331 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3641 | 0.3641 | 0.3641 | 0.0 | 1.80 Other | | 0.03981 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401616 ave 401616 max 401616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401616 Ave neighs/atom = 100.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.078064042182, Press = -6.35626256816707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11784.071 -11784.071 -11956.544 -11956.544 333.66079 333.66079 73062.581 73062.581 -184.35061 -184.35061 10000 -11778.603 -11778.603 -11948.485 -11948.485 328.64869 328.64869 73215.885 73215.885 -1877.9402 -1877.9402 Loop time of 19.6122 on 1 procs for 1000 steps with 4000 atoms Performance: 4.405 ns/day, 5.448 hours/ns, 50.989 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.018 | 19.018 | 19.018 | 0.0 | 96.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11953 | 0.11953 | 0.11953 | 0.0 | 0.61 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.43501 | 0.43501 | 0.43501 | 0.0 | 2.22 Other | | 0.0401 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402218 ave 402218 max 402218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402218 Ave neighs/atom = 100.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.220959776045, Press = 3.68603756194417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11778.603 -11778.603 -11948.485 -11948.485 328.64869 328.64869 73215.885 73215.885 -1877.9402 -1877.9402 11000 -11780.149 -11780.149 -11952.78 -11952.78 333.96676 333.96676 73131.616 73131.616 -891.26829 -891.26829 Loop time of 19.5506 on 1 procs for 1000 steps with 4000 atoms Performance: 4.419 ns/day, 5.431 hours/ns, 51.149 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.067 | 19.067 | 19.067 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099505 | 0.099505 | 0.099505 | 0.0 | 0.51 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.36452 | 0.36452 | 0.36452 | 0.0 | 1.86 Other | | 0.01998 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401038 ave 401038 max 401038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401038 Ave neighs/atom = 100.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.388317080624, Press = -4.65535438839055 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11780.149 -11780.149 -11952.78 -11952.78 333.96676 333.96676 73131.616 73131.616 -891.26829 -891.26829 12000 -11777.815 -11777.815 -11954.26 -11954.26 341.34425 341.34425 73072.13 73072.13 90.502714 90.502714 Loop time of 19.0909 on 1 procs for 1000 steps with 4000 atoms Performance: 4.526 ns/day, 5.303 hours/ns, 52.381 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.611 | 18.611 | 18.611 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081849 | 0.081849 | 0.081849 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37783 | 0.37783 | 0.37783 | 0.0 | 1.98 Other | | 0.02002 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401712 ave 401712 max 401712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401712 Ave neighs/atom = 100.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.288718379843, Press = -2.69561381977061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11777.815 -11777.815 -11954.26 -11954.26 341.34425 341.34425 73072.13 73072.13 90.502714 90.502714 13000 -11783.346 -11783.346 -11955.888 -11955.888 333.79262 333.79262 73058.653 73058.653 0.17966337 0.17966337 Loop time of 18.2757 on 1 procs for 1000 steps with 4000 atoms Performance: 4.728 ns/day, 5.077 hours/ns, 54.717 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.912 | 17.912 | 17.912 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079694 | 0.079694 | 0.079694 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24443 | 0.24443 | 0.24443 | 0.0 | 1.34 Other | | 0.04003 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402574 ave 402574 max 402574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402574 Ave neighs/atom = 100.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.114460724363, Press = 4.02463407960092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11783.346 -11783.346 -11955.888 -11955.888 333.79262 333.79262 73058.653 73058.653 0.17966337 0.17966337 14000 -11778.655 -11778.655 -11953.863 -11953.863 338.9516 338.9516 73070.689 73070.689 183.23794 183.23794 Loop time of 17.9445 on 1 procs for 1000 steps with 4000 atoms Performance: 4.815 ns/day, 4.985 hours/ns, 55.727 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.561 | 17.561 | 17.561 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099471 | 0.099471 | 0.099471 | 0.0 | 0.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24444 | 0.24444 | 0.24444 | 0.0 | 1.36 Other | | 0.03984 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402870 ave 402870 max 402870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402870 Ave neighs/atom = 100.718 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.224906273738, Press = 3.08064724230961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11778.655 -11778.655 -11953.863 -11953.863 338.9516 338.9516 73070.689 73070.689 183.23794 183.23794 15000 -11782.308 -11782.308 -11954.791 -11954.791 333.67944 333.67944 73019.569 73019.569 987.61869 987.61869 Loop time of 13.1146 on 1 procs for 1000 steps with 4000 atoms Performance: 6.588 ns/day, 3.643 hours/ns, 76.251 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039355 | 0.039355 | 0.039355 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22718 | 0.22718 | 0.22718 | 0.0 | 1.73 Other | | 0.0203 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403150 ave 403150 max 403150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403150 Ave neighs/atom = 100.787 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.149359272214, Press = -2.56742933568982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11782.308 -11782.308 -11954.791 -11954.791 333.67944 333.67944 73019.569 73019.569 987.61869 987.61869 16000 -11779.656 -11779.656 -11953.908 -11953.908 337.10308 337.10308 73114.794 73114.794 -712.40762 -712.40762 Loop time of 15.2438 on 1 procs for 1000 steps with 4000 atoms Performance: 5.668 ns/day, 4.234 hours/ns, 65.600 timesteps/s 59.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.879 | 14.879 | 14.879 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059187 | 0.059187 | 0.059187 | 0.0 | 0.39 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28526 | 0.28526 | 0.28526 | 0.0 | 1.87 Other | | 0.02003 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403242 ave 403242 max 403242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403242 Ave neighs/atom = 100.811 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.222853450725, Press = -0.659896087034411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11779.656 -11779.656 -11953.908 -11953.908 337.10308 337.10308 73114.794 73114.794 -712.40762 -712.40762 17000 -11781.718 -11781.718 -11951.904 -11951.904 329.23651 329.23651 73145.496 73145.496 -1084.9058 -1084.9058 Loop time of 17.5116 on 1 procs for 1000 steps with 4000 atoms Performance: 4.934 ns/day, 4.864 hours/ns, 57.105 timesteps/s 51.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.148 | 17.148 | 17.148 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058834 | 0.058834 | 0.058834 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.26476 | 0.26476 | 0.26476 | 0.0 | 1.51 Other | | 0.03995 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401356 ave 401356 max 401356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401356 Ave neighs/atom = 100.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.244299819079, Press = 0.483011294078927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11781.718 -11781.718 -11951.904 -11951.904 329.23651 329.23651 73145.496 73145.496 -1084.9058 -1084.9058 18000 -11781.281 -11781.281 -11954.591 -11954.591 335.27915 335.27915 72974.464 72974.464 1806.6153 1806.6153 Loop time of 16.2912 on 1 procs for 1000 steps with 4000 atoms Performance: 5.303 ns/day, 4.525 hours/ns, 61.383 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.018 | 16.018 | 16.018 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039168 | 0.039168 | 0.039168 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.21416 | 0.21416 | 0.21416 | 0.0 | 1.31 Other | | 0.01991 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401258 ave 401258 max 401258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401258 Ave neighs/atom = 100.314 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.234470440061, Press = 0.268513560429173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11781.281 -11781.281 -11954.591 -11954.591 335.27915 335.27915 72974.464 72974.464 1806.6153 1806.6153 19000 -11778.937 -11778.937 -11952.407 -11952.407 335.59073 335.59073 73090.304 73090.304 8.3856723 8.3856723 Loop time of 14.7663 on 1 procs for 1000 steps with 4000 atoms Performance: 5.851 ns/day, 4.102 hours/ns, 67.722 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.38 | 14.38 | 14.38 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05978 | 0.05978 | 0.05978 | 0.0 | 0.40 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28592 | 0.28592 | 0.28592 | 0.0 | 1.94 Other | | 0.04019 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403824 ave 403824 max 403824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403824 Ave neighs/atom = 100.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.246005900616, Press = -2.9362899148762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11778.937 -11778.937 -11952.407 -11952.407 335.59073 335.59073 73090.304 73090.304 8.3856723 8.3856723 20000 -11779.571 -11779.571 -11956.075 -11956.075 341.46024 341.46024 73113.525 73113.525 -917.64553 -917.64553 Loop time of 13.1446 on 1 procs for 1000 steps with 4000 atoms Performance: 6.573 ns/day, 3.651 hours/ns, 76.077 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.858 | 12.858 | 12.858 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059215 | 0.059215 | 0.059215 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.20675 | 0.20675 | 0.20675 | 0.0 | 1.57 Other | | 0.02025 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402762 ave 402762 max 402762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402762 Ave neighs/atom = 100.691 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.251574344099, Press = 0.945635497667157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11779.571 -11779.571 -11956.075 -11956.075 341.46024 341.46024 73113.525 73113.525 -917.64553 -917.64553 21000 -11781.124 -11781.124 -11955.162 -11955.162 336.68951 336.68951 73054.18 73054.18 248.51237 248.51237 Loop time of 15.59 on 1 procs for 1000 steps with 4000 atoms Performance: 5.542 ns/day, 4.331 hours/ns, 64.144 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.246 | 15.246 | 15.246 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059103 | 0.059103 | 0.059103 | 0.0 | 0.38 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24452 | 0.24452 | 0.24452 | 0.0 | 1.57 Other | | 0.03998 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401514 ave 401514 max 401514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401514 Ave neighs/atom = 100.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.323223780043, Press = 0.288968789991552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11781.124 -11781.124 -11955.162 -11955.162 336.68951 336.68951 73054.18 73054.18 248.51237 248.51237 22000 -11780.726 -11780.726 -11954.015 -11954.015 335.24103 335.24103 73101.368 73101.368 -446.35918 -446.35918 Loop time of 12.7941 on 1 procs for 1000 steps with 4000 atoms Performance: 6.753 ns/day, 3.554 hours/ns, 78.161 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.513 | 12.513 | 12.513 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039031 | 0.039031 | 0.039031 | 0.0 | 0.31 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22212 | 0.22212 | 0.22212 | 0.0 | 1.74 Other | | 0.01969 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402984 ave 402984 max 402984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402984 Ave neighs/atom = 100.746 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.330777742679, Press = 0.580649926172419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11780.726 -11780.726 -11954.015 -11954.015 335.24103 335.24103 73101.368 73101.368 -446.35918 -446.35918 23000 -11778.836 -11778.836 -11948.7 -11948.7 328.61488 328.61488 73209.266 73209.266 -1843.0682 -1843.0682 Loop time of 14.2516 on 1 procs for 1000 steps with 4000 atoms Performance: 6.062 ns/day, 3.959 hours/ns, 70.168 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.804 | 13.804 | 13.804 | 0.0 | 96.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082088 | 0.082088 | 0.082088 | 0.0 | 0.58 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32495 | 0.32495 | 0.32495 | 0.0 | 2.28 Other | | 0.04009 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402206 ave 402206 max 402206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402206 Ave neighs/atom = 100.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.320432576997, Press = -2.27519474187926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11778.836 -11778.836 -11948.7 -11948.7 328.61488 328.61488 73209.266 73209.266 -1843.0682 -1843.0682 24000 -11779.177 -11779.177 -11953.066 -11953.066 336.40102 336.40102 73116.102 73116.102 -628.63954 -628.63954 Loop time of 12.2418 on 1 procs for 1000 steps with 4000 atoms Performance: 7.058 ns/day, 3.401 hours/ns, 81.687 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.917 | 11.917 | 11.917 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099221 | 0.099221 | 0.099221 | 0.0 | 0.81 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20529 | 0.20529 | 0.20529 | 0.0 | 1.68 Other | | 0.01989 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400350 ave 400350 max 400350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400350 Ave neighs/atom = 100.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.351321486932, Press = 1.49671511030494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11779.177 -11779.177 -11953.066 -11953.066 336.40102 336.40102 73116.102 73116.102 -628.63954 -628.63954 25000 -11784.413 -11784.413 -11954.567 -11954.567 329.17451 329.17451 73089.177 73089.177 -365.90677 -365.90677 Loop time of 13.03 on 1 procs for 1000 steps with 4000 atoms Performance: 6.631 ns/day, 3.619 hours/ns, 76.746 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.727 | 12.727 | 12.727 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058611 | 0.058611 | 0.058611 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.22407 | 0.22407 | 0.22407 | 0.0 | 1.72 Other | | 0.02 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401798 ave 401798 max 401798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401798 Ave neighs/atom = 100.45 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.415956786465, Press = 1.05156859768969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11784.413 -11784.413 -11954.567 -11954.567 329.17451 329.17451 73089.177 73089.177 -365.90677 -365.90677 26000 -11779.688 -11779.688 -11953.306 -11953.306 335.87472 335.87472 73125.499 73125.499 -856.65457 -856.65457 Loop time of 12.9005 on 1 procs for 1000 steps with 4000 atoms Performance: 6.697 ns/day, 3.583 hours/ns, 77.516 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.557 | 12.557 | 12.557 | 0.0 | 97.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079193 | 0.079193 | 0.079193 | 0.0 | 0.61 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.24443 | 0.24443 | 0.24443 | 0.0 | 1.89 Other | | 0.02004 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401970 ave 401970 max 401970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401970 Ave neighs/atom = 100.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.402482505665, Press = -1.29019730304664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11779.688 -11779.688 -11953.306 -11953.306 335.87472 335.87472 73125.499 73125.499 -856.65457 -856.65457 27000 -11785.329 -11785.329 -11953.745 -11953.745 325.81111 325.81111 72973.467 72973.467 1867.4064 1867.4064 Loop time of 11.8248 on 1 procs for 1000 steps with 4000 atoms Performance: 7.307 ns/day, 3.285 hours/ns, 84.568 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.543 | 11.543 | 11.543 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059019 | 0.059019 | 0.059019 | 0.0 | 0.50 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.20332 | 0.20332 | 0.20332 | 0.0 | 1.72 Other | | 0.01973 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401858 ave 401858 max 401858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401858 Ave neighs/atom = 100.465 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.385173913679, Press = -2.09480371891252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11785.329 -11785.329 -11953.745 -11953.745 325.81111 325.81111 72973.467 72973.467 1867.4064 1867.4064 28000 -11775.859 -11775.859 -11949.896 -11949.896 336.68771 336.68771 73110.258 73110.258 45.792642 45.792642 Loop time of 12.495 on 1 procs for 1000 steps with 4000 atoms Performance: 6.915 ns/day, 3.471 hours/ns, 80.032 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.192 | 12.192 | 12.192 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079062 | 0.079062 | 0.079062 | 0.0 | 0.63 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20421 | 0.20421 | 0.20421 | 0.0 | 1.63 Other | | 0.01974 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403748 ave 403748 max 403748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403748 Ave neighs/atom = 100.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.404935823413, Press = -2.29341796156116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11775.859 -11775.859 -11949.896 -11949.896 336.68771 336.68771 73110.258 73110.258 45.792642 45.792642 29000 -11777.624 -11777.624 -11950.862 -11950.862 335.13925 335.13925 73087.732 73087.732 234.67188 234.67188 Loop time of 13.5784 on 1 procs for 1000 steps with 4000 atoms Performance: 6.363 ns/day, 3.772 hours/ns, 73.646 timesteps/s 65.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.177 | 13.177 | 13.177 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079062 | 0.079062 | 0.079062 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2626 | 0.2626 | 0.2626 | 0.0 | 1.93 Other | | 0.05978 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401930 ave 401930 max 401930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401930 Ave neighs/atom = 100.483 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.428202858332, Press = 0.746363915352765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11777.624 -11777.624 -11950.862 -11950.862 335.13925 335.13925 73087.732 73087.732 234.67188 234.67188 30000 -11784.206 -11784.206 -11952.522 -11952.522 325.61988 325.61988 73105.334 73105.334 -384.24206 -384.24206 Loop time of 17.6241 on 1 procs for 1000 steps with 4000 atoms Performance: 4.902 ns/day, 4.896 hours/ns, 56.741 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.119 | 17.119 | 17.119 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07942 | 0.07942 | 0.07942 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38544 | 0.38544 | 0.38544 | 0.0 | 2.19 Other | | 0.03998 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402156 ave 402156 max 402156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402156 Ave neighs/atom = 100.539 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.453681132049, Press = 1.53659105620027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11784.206 -11784.206 -11952.522 -11952.522 325.61988 325.61988 73105.334 73105.334 -384.24206 -384.24206 31000 -11780.265 -11780.265 -11953.339 -11953.339 334.82322 334.82322 73049.757 73049.757 565.79153 565.79153 Loop time of 16.7125 on 1 procs for 1000 steps with 4000 atoms Performance: 5.170 ns/day, 4.642 hours/ns, 59.835 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.189 | 16.189 | 16.189 | 0.0 | 96.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079719 | 0.079719 | 0.079719 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.40421 | 0.40421 | 0.40421 | 0.0 | 2.42 Other | | 0.03991 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401848 ave 401848 max 401848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401848 Ave neighs/atom = 100.462 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.466999869056, Press = 1.08038848474897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11780.265 -11780.265 -11953.339 -11953.339 334.82322 334.82322 73049.757 73049.757 565.79153 565.79153 32000 -11777.049 -11777.049 -11952.883 -11952.883 340.16302 340.16302 73005.027 73005.027 1609.3996 1609.3996 Loop time of 17.9208 on 1 procs for 1000 steps with 4000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.801 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.404 | 17.404 | 17.404 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11026 | 0.11026 | 0.11026 | 0.0 | 0.62 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38581 | 0.38581 | 0.38581 | 0.0 | 2.15 Other | | 0.02026 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402998 ave 402998 max 402998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402998 Ave neighs/atom = 100.749 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.45859559113, Press = -0.61533257166051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11777.049 -11777.049 -11952.883 -11952.883 340.16302 340.16302 73005.027 73005.027 1609.3996 1609.3996 33000 -11780.432 -11780.432 -11950.126 -11950.126 328.28524 328.28524 73132.97 73132.97 -691.82031 -691.82031 Loop time of 16.9112 on 1 procs for 1000 steps with 4000 atoms Performance: 5.109 ns/day, 4.698 hours/ns, 59.132 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.407 | 16.407 | 16.407 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099448 | 0.099448 | 0.099448 | 0.0 | 0.59 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.38531 | 0.38531 | 0.38531 | 0.0 | 2.28 Other | | 0.01991 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403900 ave 403900 max 403900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403900 Ave neighs/atom = 100.975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.432582468351, Press = -1.26995537334582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11780.432 -11780.432 -11950.126 -11950.126 328.28524 328.28524 73132.97 73132.97 -691.82031 -691.82031 34000 -11775.524 -11775.524 -11951.877 -11951.877 341.1663 341.1663 73062.831 73062.831 639.11842 639.11842 Loop time of 17.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 5.009 ns/day, 4.792 hours/ns, 57.971 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.86 | 16.86 | 16.86 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049882 | 0.049882 | 0.049882 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.28 | 0.28 | 0.28 | 0.0 | 1.62 Other | | 0.0599 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402206 ave 402206 max 402206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402206 Ave neighs/atom = 100.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.395289146767, Press = 0.100990202692276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11775.524 -11775.524 -11951.877 -11951.877 341.1663 341.1663 73062.831 73062.831 639.11842 639.11842 35000 -11785.39 -11785.39 -11955.904 -11955.904 329.87138 329.87138 73124.531 73124.531 -1224.5845 -1224.5845 Loop time of 16.0951 on 1 procs for 1000 steps with 4000 atoms Performance: 5.368 ns/day, 4.471 hours/ns, 62.131 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.749 | 15.749 | 15.749 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059884 | 0.059884 | 0.059884 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26593 | 0.26593 | 0.26593 | 0.0 | 1.65 Other | | 0.01998 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402940 ave 402940 max 402940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402940 Ave neighs/atom = 100.735 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.40667626367, Press = -0.156455440477966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11785.39 -11785.39 -11955.904 -11955.904 329.87138 329.87138 73124.531 73124.531 -1224.5845 -1224.5845 36000 -11781.496 -11781.496 -11952.848 -11952.848 331.49106 331.49106 73085.381 73085.381 -22.978874 -22.978874 Loop time of 15.7347 on 1 procs for 1000 steps with 4000 atoms Performance: 5.491 ns/day, 4.371 hours/ns, 63.554 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.228 | 15.228 | 15.228 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099887 | 0.099887 | 0.099887 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38702 | 0.38702 | 0.38702 | 0.0 | 2.46 Other | | 0.02024 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401636 ave 401636 max 401636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401636 Ave neighs/atom = 100.409 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.329636668641, Press = -0.836767068321452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11781.496 -11781.496 -11952.848 -11952.848 331.49106 331.49106 73085.381 73085.381 -22.978874 -22.978874 37000 -11789.656 -11789.656 -11959.383 -11959.383 328.3469 328.3469 73057.85 73057.85 -542.69717 -542.69717 Loop time of 16.0039 on 1 procs for 1000 steps with 4000 atoms Performance: 5.399 ns/day, 4.446 hours/ns, 62.485 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.7 | 15.7 | 15.7 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059645 | 0.059645 | 0.059645 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22461 | 0.22461 | 0.22461 | 0.0 | 1.40 Other | | 0.01971 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402720 ave 402720 max 402720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402720 Ave neighs/atom = 100.68 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.28761212107, Press = -0.522583811387496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11789.656 -11789.656 -11959.383 -11959.383 328.3469 328.3469 73057.85 73057.85 -542.69717 -542.69717 38000 -11780.066 -11780.066 -11948.368 -11948.368 325.59106 325.59106 73196.189 73196.189 -1443.0318 -1443.0318 Loop time of 16.0381 on 1 procs for 1000 steps with 4000 atoms Performance: 5.387 ns/day, 4.455 hours/ns, 62.351 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.653 | 15.653 | 15.653 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 0.62 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.26552 | 0.26552 | 0.26552 | 0.0 | 1.66 Other | | 0.0199 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402340 ave 402340 max 402340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402340 Ave neighs/atom = 100.585 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.221888634018, Press = 1.41175137560438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11780.066 -11780.066 -11948.368 -11948.368 325.59106 325.59106 73196.189 73196.189 -1443.0318 -1443.0318 39000 -11785.692 -11785.692 -11954.82 -11954.82 327.19006 327.19006 73083.718 73083.718 -365.22669 -365.22669 Loop time of 15.8367 on 1 procs for 1000 steps with 4000 atoms Performance: 5.456 ns/day, 4.399 hours/ns, 63.144 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.552 | 15.552 | 15.552 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039612 | 0.039612 | 0.039612 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.22536 | 0.22536 | 0.22536 | 0.0 | 1.42 Other | | 0.02009 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 400772 ave 400772 max 400772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 400772 Ave neighs/atom = 100.193 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.24600720977, Press = -0.693943656572485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11785.692 -11785.692 -11954.82 -11954.82 327.19006 327.19006 73083.718 73083.718 -365.22669 -365.22669 40000 -11777.789 -11777.789 -11951.527 -11951.527 336.1074 336.1074 73021.213 73021.213 1361.59 1361.59 Loop time of 16.9315 on 1 procs for 1000 steps with 4000 atoms Performance: 5.103 ns/day, 4.703 hours/ns, 59.062 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.524 | 16.524 | 16.524 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079548 | 0.079548 | 0.079548 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28751 | 0.28751 | 0.28751 | 0.0 | 1.70 Other | | 0.03999 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402122 ave 402122 max 402122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402122 Ave neighs/atom = 100.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.276644503092, Press = 0.251997905100094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11777.789 -11777.789 -11951.527 -11951.527 336.1074 336.1074 73021.213 73021.213 1361.59 1361.59 41000 -11782.789 -11782.789 -11954.124 -11954.124 331.45812 331.45812 73056.954 73056.954 347.72033 347.72033 Loop time of 14.122 on 1 procs for 1000 steps with 4000 atoms Performance: 6.118 ns/day, 3.923 hours/ns, 70.812 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.767 | 13.767 | 13.767 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080057 | 0.080057 | 0.080057 | 0.0 | 0.57 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.23504 | 0.23504 | 0.23504 | 0.0 | 1.66 Other | | 0.04007 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403630 ave 403630 max 403630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403630 Ave neighs/atom = 100.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.306169327155, Press = 0.21088163500995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11782.789 -11782.789 -11954.124 -11954.124 331.45812 331.45812 73056.954 73056.954 347.72033 347.72033 42000 -11778.434 -11778.434 -11950.059 -11950.059 332.02116 332.02116 73005.517 73005.517 1929.1833 1929.1833 Loop time of 14.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 6.065 ns/day, 3.957 hours/ns, 70.194 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.922 | 13.922 | 13.922 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059532 | 0.059532 | 0.059532 | 0.0 | 0.42 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24483 | 0.24483 | 0.24483 | 0.0 | 1.72 Other | | 0.01979 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402730 ave 402730 max 402730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402730 Ave neighs/atom = 100.683 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.321328032992, Press = 0.423723239491772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11778.434 -11778.434 -11950.059 -11950.059 332.02116 332.02116 73005.517 73005.517 1929.1833 1929.1833 43000 -11780.052 -11780.052 -11951.613 -11951.613 331.89715 331.89715 73161.158 73161.158 -1310.5657 -1310.5657 Loop time of 13.2278 on 1 procs for 1000 steps with 4000 atoms Performance: 6.532 ns/day, 3.674 hours/ns, 75.598 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.883 | 12.883 | 12.883 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059724 | 0.059724 | 0.059724 | 0.0 | 0.45 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26514 | 0.26514 | 0.26514 | 0.0 | 2.00 Other | | 0.01999 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 403774 ave 403774 max 403774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 403774 Ave neighs/atom = 100.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.380403902053, Press = 0.0205875241282249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11780.052 -11780.052 -11951.613 -11951.613 331.89715 331.89715 73161.158 73161.158 -1310.5657 -1310.5657 44000 -11782.841 -11782.841 -11954.587 -11954.587 332.25493 332.25493 73022.206 73022.206 983.5345 983.5345 Loop time of 17.6919 on 1 procs for 1000 steps with 4000 atoms Performance: 4.884 ns/day, 4.914 hours/ns, 56.523 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.366 | 17.366 | 17.366 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039994 | 0.039994 | 0.039994 | 0.0 | 0.23 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26611 | 0.26611 | 0.26611 | 0.0 | 1.50 Other | | 0.02019 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401278 ave 401278 max 401278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401278 Ave neighs/atom = 100.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.373571818721, Press = 0.27018227842563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11782.841 -11782.841 -11954.587 -11954.587 332.25493 332.25493 73022.206 73022.206 983.5345 983.5345 45000 -11779.45 -11779.45 -11952.216 -11952.216 334.22875 334.22875 73080.007 73080.007 240.701 240.701 Loop time of 18.5691 on 1 procs for 1000 steps with 4000 atoms Performance: 4.653 ns/day, 5.158 hours/ns, 53.853 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.081 | 18.081 | 18.081 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12004 | 0.12004 | 0.12004 | 0.0 | 0.65 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34773 | 0.34773 | 0.34773 | 0.0 | 1.87 Other | | 0.02028 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402768 ave 402768 max 402768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402768 Ave neighs/atom = 100.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.363209916539, Press = -1.45438607375938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11779.45 -11779.45 -11952.216 -11952.216 334.22875 334.22875 73080.007 73080.007 240.701 240.701 46000 -11783.149 -11783.149 -11956.298 -11956.298 334.96826 334.96826 73100.201 73100.201 -817.25286 -817.25286 Loop time of 18.2462 on 1 procs for 1000 steps with 4000 atoms Performance: 4.735 ns/day, 5.068 hours/ns, 54.806 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.812 | 17.812 | 17.812 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07948 | 0.07948 | 0.07948 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29509 | 0.29509 | 0.29509 | 0.0 | 1.62 Other | | 0.05999 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402740 ave 402740 max 402740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402740 Ave neighs/atom = 100.685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.38404699591, Press = 0.121558184125067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11783.149 -11783.149 -11956.298 -11956.298 334.96826 334.96826 73100.201 73100.201 -817.25286 -817.25286 47000 -11788.743 -11788.743 -11957.444 -11957.444 326.36343 326.36343 73098.775 73098.775 -1008.5733 -1008.5733 Loop time of 18.1613 on 1 procs for 1000 steps with 4000 atoms Performance: 4.757 ns/day, 5.045 hours/ns, 55.062 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.776 | 17.776 | 17.776 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039495 | 0.039495 | 0.039495 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30621 | 0.30621 | 0.30621 | 0.0 | 1.69 Other | | 0.03996 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401706 ave 401706 max 401706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401706 Ave neighs/atom = 100.427 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.334330211362, Press = 0.689026885562485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11788.743 -11788.743 -11957.444 -11957.444 326.36343 326.36343 73098.775 73098.775 -1008.5733 -1008.5733 48000 -11781.095 -11781.095 -11951.487 -11951.487 329.63307 329.63307 73103.645 73103.645 -74.63952 -74.63952 Loop time of 18.3775 on 1 procs for 1000 steps with 4000 atoms Performance: 4.701 ns/day, 5.105 hours/ns, 54.414 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.01 | 18.01 | 18.01 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039837 | 0.039837 | 0.039837 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30789 | 0.30789 | 0.30789 | 0.0 | 1.68 Other | | 0.0201 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401812 ave 401812 max 401812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401812 Ave neighs/atom = 100.453 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.315695552142, Press = 0.291888754373089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11781.095 -11781.095 -11951.487 -11951.487 329.63307 329.63307 73103.645 73103.645 -74.63952 -74.63952 49000 -11778.637 -11778.637 -11950.871 -11950.871 333.1983 333.1983 73157.925 73157.925 -1074.0009 -1074.0009 Loop time of 18.4078 on 1 procs for 1000 steps with 4000 atoms Performance: 4.694 ns/day, 5.113 hours/ns, 54.325 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.962 | 17.962 | 17.962 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059746 | 0.059746 | 0.059746 | 0.0 | 0.32 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34564 | 0.34564 | 0.34564 | 0.0 | 1.88 Other | | 0.03994 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401890 ave 401890 max 401890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401890 Ave neighs/atom = 100.472 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.296725265981, Press = 0.237654979453017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11778.637 -11778.637 -11950.871 -11950.871 333.1983 333.1983 73157.925 73157.925 -1074.0009 -1074.0009 50000 -11779.624 -11779.624 -11953.566 -11953.566 336.50341 336.50341 73095.214 73095.214 -225.71438 -225.71438 Loop time of 17.8426 on 1 procs for 1000 steps with 4000 atoms Performance: 4.842 ns/day, 4.956 hours/ns, 56.046 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.145 | 17.145 | 17.145 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18011 | 0.18011 | 0.18011 | 0.0 | 1.01 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45665 | 0.45665 | 0.45665 | 0.0 | 2.56 Other | | 0.06035 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401252 ave 401252 max 401252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401252 Ave neighs/atom = 100.313 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.302175199062, Press = -0.28304001880537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.987 | 4.987 | 4.987 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11779.624 -11779.624 -11953.566 -11953.566 336.50341 336.50341 73095.214 73095.214 -225.71438 -225.71438 51000 -11779.823 -11779.823 -11954.14 -11954.14 337.22717 337.22717 73099.693 73099.693 -398.96814 -398.96814 Loop time of 17.7019 on 1 procs for 1000 steps with 4000 atoms Performance: 4.881 ns/day, 4.917 hours/ns, 56.491 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.214 | 17.214 | 17.214 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12007 | 0.12007 | 0.12007 | 0.0 | 0.68 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34776 | 0.34776 | 0.34776 | 0.0 | 1.96 Other | | 0.02025 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 402226 ave 402226 max 402226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 402226 Ave neighs/atom = 100.556 Neighbor list builds = 0 Dangerous builds = 0 if "${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 73077.8566741514 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0