# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.05616620182991*${_u_distance} variable latticeconst_converted equal 4.05616620182991*1 lattice fcc ${latticeconst_converted} lattice fcc 4.05616620182991 Lattice spacing in x,y,z = 4.05617 4.05617 4.05617 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.5617 40.5617 40.5617) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00048399 secs variable mass_converted equal 196.96655*${_u_mass} variable mass_converted equal 196.96655*1 # specify which KIM Model to use pair_style kim EMT_Asap_Standard_JacobsenStoltzeNorskov_1996_AlAgAuCuNiPdPt__MO_115316750986_001 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 66734.0105788438 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66734.0105788438/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66734.0105788438/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66734.0105788438/(1*1*${_u_distance}) variable V0_metal equal 66734.0105788438/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66734.0105788438*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66734.0105788438 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.61876 ghost atom cutoff = 7.61876 binsize = 3.80938, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.61876 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -15038.669 -15038.669 -15200.54 -15200.54 313.15 313.15 66734.011 66734.011 2590.9096 2590.9096 1000 -14851.853 -14851.853 -15020.272 -15020.272 325.81801 325.81801 68189.003 68189.003 -120.90379 -120.90379 Loop time of 58.3539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.481 ns/day, 16.209 hours/ns, 17.137 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.848 | 57.848 | 57.848 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12921 | 0.12921 | 0.12921 | 0.0 | 0.22 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.35704 | 0.35704 | 0.35704 | 0.0 | 0.61 Other | | 0.01998 | | | 0.03 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: 536000 ave 536000 max 536000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 536000 Ave neighs/atom = 134 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14851.853 -14851.853 -15020.272 -15020.272 325.81801 325.81801 68189.003 68189.003 -120.90379 -120.90379 2000 -14869.998 -14869.998 -15032.335 -15032.335 314.05162 314.05162 68084.449 68084.449 208.17747 208.17747 Loop time of 56.9084 on 1 procs for 1000 steps with 4000 atoms Performance: 1.518 ns/day, 15.808 hours/ns, 17.572 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.487 | 56.487 | 56.487 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04925 | 0.04925 | 0.04925 | 0.0 | 0.09 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.33746 | 0.33746 | 0.33746 | 0.0 | 0.59 Other | | 0.03484 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426124 ave 426124 max 426124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426124 Ave neighs/atom = 106.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14869.998 -14869.998 -15032.335 -15032.335 314.05162 314.05162 68084.449 68084.449 208.17747 208.17747 3000 -14873.309 -14873.309 -15033.37 -15033.37 309.64768 309.64768 68137.354 68137.354 -1318.6555 -1318.6555 Loop time of 55.3368 on 1 procs for 1000 steps with 4000 atoms Performance: 1.561 ns/day, 15.371 hours/ns, 18.071 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.886 | 54.886 | 54.886 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074193 | 0.074193 | 0.074193 | 0.0 | 0.13 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.33664 | 0.33664 | 0.33664 | 0.0 | 0.61 Other | | 0.03988 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427300 ave 427300 max 427300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427300 Ave neighs/atom = 106.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14873.309 -14873.309 -15033.37 -15033.37 309.64768 309.64768 68137.354 68137.354 -1318.6555 -1318.6555 4000 -14867.778 -14867.778 -15032.885 -15032.885 319.41106 319.41106 68026.856 68026.856 1594.557 1594.557 Loop time of 55.3909 on 1 procs for 1000 steps with 4000 atoms Performance: 1.560 ns/day, 15.386 hours/ns, 18.054 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.988 | 54.988 | 54.988 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099181 | 0.099181 | 0.099181 | 0.0 | 0.18 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28393 | 0.28393 | 0.28393 | 0.0 | 0.51 Other | | 0.01994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426198 ave 426198 max 426198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426198 Ave neighs/atom = 106.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14867.778 -14867.778 -15032.885 -15032.885 319.41106 319.41106 68026.856 68026.856 1594.557 1594.557 5000 -14868.73 -14868.73 -15031.132 -15031.132 314.17899 314.17899 68106.033 68106.033 14.97395 14.97395 Loop time of 45.5472 on 1 procs for 1000 steps with 4000 atoms Performance: 1.897 ns/day, 12.652 hours/ns, 21.955 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.211 | 45.211 | 45.211 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03941 | 0.03941 | 0.03941 | 0.0 | 0.09 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.2571 | 0.2571 | 0.2571 | 0.0 | 0.56 Other | | 0.03974 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428828 ave 428828 max 428828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428828 Ave neighs/atom = 107.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.206307757804, Press = 237.856272663238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14868.73 -14868.73 -15031.132 -15031.132 314.17899 314.17899 68106.033 68106.033 14.97395 14.97395 6000 -14874.644 -14874.644 -15034.093 -15034.093 308.46394 308.46394 68103.073 68103.073 -513.17444 -513.17444 Loop time of 46.0608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.876 ns/day, 12.795 hours/ns, 21.710 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.722 | 45.722 | 45.722 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058862 | 0.058862 | 0.058862 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24052 | 0.24052 | 0.24052 | 0.0 | 0.52 Other | | 0.03961 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426736 ave 426736 max 426736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426736 Ave neighs/atom = 106.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.804398504361, Press = 21.7472975839167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14874.644 -14874.644 -15034.093 -15034.093 308.46394 308.46394 68103.073 68103.073 -513.17444 -513.17444 7000 -14868.057 -14868.057 -15028.918 -15028.918 311.19517 311.19517 68095.518 68095.518 477.79614 477.79614 Loop time of 44.8427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.927 ns/day, 12.456 hours/ns, 22.300 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.521 | 44.521 | 44.521 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058946 | 0.058946 | 0.058946 | 0.0 | 0.13 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.24257 | 0.24257 | 0.24257 | 0.0 | 0.54 Other | | 0.01997 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427066 ave 427066 max 427066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427066 Ave neighs/atom = 106.766 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.081203804192, Press = -6.68603079883336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14868.057 -14868.057 -15028.918 -15028.918 311.19517 311.19517 68095.518 68095.518 477.79614 477.79614 8000 -14873.842 -14873.842 -15034.534 -15034.534 310.86938 310.86938 68026.454 68026.454 1146.3969 1146.3969 Loop time of 54.7077 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.197 hours/ns, 18.279 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.292 | 54.292 | 54.292 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098554 | 0.098554 | 0.098554 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29775 | 0.29775 | 0.29775 | 0.0 | 0.54 Other | | 0.0195 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427278 ave 427278 max 427278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427278 Ave neighs/atom = 106.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.168372371428, Press = 5.48961428406084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14873.842 -14873.842 -15034.534 -15034.534 310.86938 310.86938 68026.454 68026.454 1146.3969 1146.3969 9000 -14867.982 -14867.982 -15030.913 -15030.913 315.20087 315.20087 68065.561 68065.561 964.51217 964.51217 Loop time of 54.5509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.153 hours/ns, 18.332 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.994 | 53.994 | 53.994 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078995 | 0.078995 | 0.078995 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.438 | 0.438 | 0.438 | 0.0 | 0.80 Other | | 0.03948 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428588 ave 428588 max 428588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428588 Ave neighs/atom = 107.147 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.82517185085, Press = -4.25268919040389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14867.982 -14867.982 -15030.913 -15030.913 315.20087 315.20087 68065.561 68065.561 964.51217 964.51217 10000 -14868.838 -14868.838 -15031.068 -15031.068 313.84639 313.84639 68090.331 68090.331 395.59107 395.59107 Loop time of 54.8833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.574 ns/day, 15.245 hours/ns, 18.220 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.306 | 54.306 | 54.306 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098572 | 0.098572 | 0.098572 | 0.0 | 0.18 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 0.45858 | 0.45858 | 0.45858 | 0.0 | 0.84 Other | | 0.01973 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427868 ave 427868 max 427868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427868 Ave neighs/atom = 106.967 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.718982579538, Press = 7.21504192739722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14868.838 -14868.838 -15031.068 -15031.068 313.84639 313.84639 68090.331 68090.331 395.59107 395.59107 11000 -14870.677 -14870.677 -15033.533 -15033.533 315.05649 315.05649 68091.801 68091.801 -137.36941 -137.36941 Loop time of 54.5138 on 1 procs for 1000 steps with 4000 atoms Performance: 1.585 ns/day, 15.143 hours/ns, 18.344 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.907 | 53.907 | 53.907 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078651 | 0.078651 | 0.078651 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46869 | 0.46869 | 0.46869 | 0.0 | 0.86 Other | | 0.05959 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427030 ave 427030 max 427030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427030 Ave neighs/atom = 106.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04459581563, Press = -3.55997568950017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14870.677 -14870.677 -15033.533 -15033.533 315.05649 315.05649 68091.801 68091.801 -137.36941 -137.36941 12000 -14867.023 -14867.023 -15030.84 -15030.84 316.91531 316.91531 68083.935 68083.935 647.03415 647.03415 Loop time of 54.5327 on 1 procs for 1000 steps with 4000 atoms Performance: 1.584 ns/day, 15.148 hours/ns, 18.338 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.166 | 54.166 | 54.166 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08855 | 0.08855 | 0.08855 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25814 | 0.25814 | 0.25814 | 0.0 | 0.47 Other | | 0.01956 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427026 ave 427026 max 427026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427026 Ave neighs/atom = 106.757 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.025024839858, Press = 4.3259738105133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14867.023 -14867.023 -15030.84 -15030.84 316.91531 316.91531 68083.935 68083.935 647.03415 647.03415 13000 -14873.687 -14873.687 -15036.142 -15036.142 314.27995 314.27995 68194.349 68194.349 -3103.3778 -3103.3778 Loop time of 54.3491 on 1 procs for 1000 steps with 4000 atoms Performance: 1.590 ns/day, 15.097 hours/ns, 18.400 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.903 | 53.903 | 53.903 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078308 | 0.078308 | 0.078308 | 0.0 | 0.14 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34826 | 0.34826 | 0.34826 | 0.0 | 0.64 Other | | 0.01947 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427582 ave 427582 max 427582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427582 Ave neighs/atom = 106.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919029612584, Press = -2.63543358013639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14873.687 -14873.687 -15036.142 -15036.142 314.27995 314.27995 68194.349 68194.349 -3103.3778 -3103.3778 14000 -14866.192 -14866.192 -15029.068 -15029.068 315.0945 315.0945 68062.123 68062.123 1398.0707 1398.0707 Loop time of 53.1473 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.763 hours/ns, 18.816 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.671 | 52.671 | 52.671 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096743 | 0.096743 | 0.096743 | 0.0 | 0.18 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36027 | 0.36027 | 0.36027 | 0.0 | 0.68 Other | | 0.01963 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 424800 ave 424800 max 424800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 424800 Ave neighs/atom = 106.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.991901985806, Press = -0.437454971488081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14866.192 -14866.192 -15029.068 -15029.068 315.0945 315.0945 68062.123 68062.123 1398.0707 1398.0707 15000 -14865.593 -14865.593 -15030.454 -15030.454 318.93333 318.93333 68093.52 68093.52 345.81059 345.81059 Loop time of 51.4877 on 1 procs for 1000 steps with 4000 atoms Performance: 1.678 ns/day, 14.302 hours/ns, 19.422 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.981 | 50.981 | 50.981 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079504 | 0.079504 | 0.079504 | 0.0 | 0.15 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33752 | 0.33752 | 0.33752 | 0.0 | 0.66 Other | | 0.08962 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427780 ave 427780 max 427780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427780 Ave neighs/atom = 106.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.928636473918, Press = 2.26434811612767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14865.593 -14865.593 -15030.454 -15030.454 318.93333 318.93333 68093.52 68093.52 345.81059 345.81059 16000 -14869.537 -14869.537 -15032.346 -15032.346 314.96477 314.96477 68077.141 68077.141 351.81611 351.81611 Loop time of 48.4465 on 1 procs for 1000 steps with 4000 atoms Performance: 1.783 ns/day, 13.457 hours/ns, 20.641 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.959 | 47.959 | 47.959 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07895 | 0.07895 | 0.07895 | 0.0 | 0.16 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36872 | 0.36872 | 0.36872 | 0.0 | 0.76 Other | | 0.0396 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427288 ave 427288 max 427288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427288 Ave neighs/atom = 106.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.991253142114, Press = 2.18290443519414 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14869.537 -14869.537 -15032.346 -15032.346 314.96477 314.96477 68077.141 68077.141 351.81611 351.81611 17000 -14872.478 -14872.478 -15033.494 -15033.494 311.49513 311.49513 68094.527 68094.527 -224.00065 -224.00065 Loop time of 51.0669 on 1 procs for 1000 steps with 4000 atoms Performance: 1.692 ns/day, 14.185 hours/ns, 19.582 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.65 | 50.65 | 50.65 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098162 | 0.098162 | 0.098162 | 0.0 | 0.19 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29924 | 0.29924 | 0.29924 | 0.0 | 0.59 Other | | 0.01939 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427434 ave 427434 max 427434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427434 Ave neighs/atom = 106.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.984434848189, Press = 4.5037618790353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14872.478 -14872.478 -15033.494 -15033.494 311.49513 311.49513 68094.527 68094.527 -224.00065 -224.00065 18000 -14868.708 -14868.708 -15029.557 -15029.557 311.17303 311.17303 68163.858 68163.858 -1262.3277 -1262.3277 Loop time of 47.7013 on 1 procs for 1000 steps with 4000 atoms Performance: 1.811 ns/day, 13.250 hours/ns, 20.964 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.239 | 47.239 | 47.239 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26292 | 0.26292 | 0.26292 | 0.0 | 0.55 Other | | 0.04003 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427130 ave 427130 max 427130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427130 Ave neighs/atom = 106.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877976036307, Press = 0.238992560789202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14868.708 -14868.708 -15029.557 -15029.557 311.17303 311.17303 68163.858 68163.858 -1262.3277 -1262.3277 19000 -14868.935 -14868.935 -15029.927 -15029.927 311.45031 311.45031 68122.714 68122.714 -238.90286 -238.90286 Loop time of 50.4054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.002 hours/ns, 19.839 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.98 | 49.98 | 49.98 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.08 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3677 | 0.3677 | 0.3677 | 0.0 | 0.73 Other | | 0.01958 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425758 ave 425758 max 425758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425758 Ave neighs/atom = 106.439 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921369070043, Press = -1.06037604537438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14868.935 -14868.935 -15029.927 -15029.927 311.45031 311.45031 68122.714 68122.714 -238.90286 -238.90286 20000 -14869.888 -14869.888 -15033.9 -15033.9 317.29195 317.29195 68131.231 68131.231 -1162.1092 -1162.1092 Loop time of 49.8186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.734 ns/day, 13.838 hours/ns, 20.073 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.362 | 49.362 | 49.362 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098424 | 0.098424 | 0.098424 | 0.0 | 0.20 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33858 | 0.33858 | 0.33858 | 0.0 | 0.68 Other | | 0.01969 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426954 ave 426954 max 426954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426954 Ave neighs/atom = 106.739 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.840142196718, Press = 0.389327203230598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14869.888 -14869.888 -15033.9 -15033.9 317.29195 317.29195 68131.231 68131.231 -1162.1092 -1162.1092 21000 -14864.492 -14864.492 -15030.377 -15030.377 320.91643 320.91643 68092.588 68092.588 445.94566 445.94566 Loop time of 45.9767 on 1 procs for 1000 steps with 4000 atoms Performance: 1.879 ns/day, 12.771 hours/ns, 21.750 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.62 | 45.62 | 45.62 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038784 | 0.038784 | 0.038784 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27826 | 0.27826 | 0.27826 | 0.0 | 0.61 Other | | 0.03946 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426384 ave 426384 max 426384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426384 Ave neighs/atom = 106.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.818203842221, Press = -0.309942595315039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14864.492 -14864.492 -15030.377 -15030.377 320.91643 320.91643 68092.588 68092.588 445.94566 445.94566 22000 -14871.747 -14871.747 -15032.939 -15032.939 311.8358 311.8358 68000.282 68000.282 2197.4378 2197.4378 Loop time of 45.2755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.577 hours/ns, 22.087 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.875 | 44.875 | 44.875 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098461 | 0.098461 | 0.098461 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24267 | 0.24267 | 0.24267 | 0.0 | 0.54 Other | | 0.0595 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427376 ave 427376 max 427376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427376 Ave neighs/atom = 106.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929324603169, Press = 0.0715034091057155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14871.747 -14871.747 -15032.939 -15032.939 311.8358 311.8358 68000.282 68000.282 2197.4378 2197.4378 23000 -14869.587 -14869.587 -15030.932 -15030.932 312.1336 312.1336 68069.007 68069.007 857.78522 857.78522 Loop time of 50.5004 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.028 hours/ns, 19.802 timesteps/s 54.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.103 | 50.103 | 50.103 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058488 | 0.058488 | 0.058488 | 0.0 | 0.12 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2995 | 0.2995 | 0.2995 | 0.0 | 0.59 Other | | 0.03961 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429134 ave 429134 max 429134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429134 Ave neighs/atom = 107.284 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.881170976756, Press = 0.273459319257492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14869.587 -14869.587 -15030.932 -15030.932 312.1336 312.1336 68069.007 68069.007 857.78522 857.78522 24000 -14871.137 -14871.137 -15033.008 -15033.008 313.15068 313.15068 68122.213 68122.213 -853.366 -853.366 Loop time of 43.7943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.973 ns/day, 12.165 hours/ns, 22.834 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.388 | 43.388 | 43.388 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078159 | 0.078159 | 0.078159 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30817 | 0.30817 | 0.30817 | 0.0 | 0.70 Other | | 0.01986 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427770 ave 427770 max 427770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427770 Ave neighs/atom = 106.942 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.861182161979, Press = 0.464284763780621 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14871.137 -14871.137 -15033.008 -15033.008 313.15068 313.15068 68122.213 68122.213 -853.366 -853.366 25000 -14871.926 -14871.926 -15030.188 -15030.188 306.16981 306.16981 68071.168 68071.168 913.08291 913.08291 Loop time of 43.4607 on 1 procs for 1000 steps with 4000 atoms Performance: 1.988 ns/day, 12.072 hours/ns, 23.009 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.064 | 43.064 | 43.064 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098214 | 0.098214 | 0.098214 | 0.0 | 0.23 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.23843 | 0.23843 | 0.23843 | 0.0 | 0.55 Other | | 0.05965 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426754 ave 426754 max 426754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426754 Ave neighs/atom = 106.689 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878823069761, Press = -1.73221845713011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14871.926 -14871.926 -15030.188 -15030.188 306.16981 306.16981 68071.168 68071.168 913.08291 913.08291 26000 -14864.317 -14864.317 -15033.557 -15033.557 327.40485 327.40485 68148.525 68148.525 -1553.8878 -1553.8878 Loop time of 46.9427 on 1 procs for 1000 steps with 4000 atoms Performance: 1.841 ns/day, 13.040 hours/ns, 21.303 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.507 | 46.507 | 46.507 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09833 | 0.09833 | 0.09833 | 0.0 | 0.21 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.31821 | 0.31821 | 0.31821 | 0.0 | 0.68 Other | | 0.01954 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427952 ave 427952 max 427952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427952 Ave neighs/atom = 106.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.931996651622, Press = 0.735496498905223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14864.317 -14864.317 -15033.557 -15033.557 327.40485 327.40485 68148.525 68148.525 -1553.8878 -1553.8878 27000 -14875.648 -14875.648 -15034.678 -15034.678 307.65443 307.65443 68047.59 68047.59 613.65589 613.65589 Loop time of 43.8381 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.177 hours/ns, 22.811 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.539 | 43.539 | 43.539 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058994 | 0.058994 | 0.058994 | 0.0 | 0.13 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22027 | 0.22027 | 0.22027 | 0.0 | 0.50 Other | | 0.01964 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426140 ave 426140 max 426140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426140 Ave neighs/atom = 106.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.948202255833, Press = -0.101546490850172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14875.648 -14875.648 -15034.678 -15034.678 307.65443 307.65443 68047.59 68047.59 613.65589 613.65589 28000 -14872.683 -14872.683 -15032.625 -15032.625 309.41988 309.41988 68097.28 68097.28 -369.86851 -369.86851 Loop time of 40.8455 on 1 procs for 1000 steps with 4000 atoms Performance: 2.115 ns/day, 11.346 hours/ns, 24.482 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.498 | 40.498 | 40.498 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05925 | 0.05925 | 0.05925 | 0.0 | 0.15 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23876 | 0.23876 | 0.23876 | 0.0 | 0.58 Other | | 0.04951 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428314 ave 428314 max 428314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428314 Ave neighs/atom = 107.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.889568184725, Press = -0.113855144519565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14872.683 -14872.683 -15032.625 -15032.625 309.41988 309.41988 68097.28 68097.28 -369.86851 -369.86851 29000 -14866.361 -14866.361 -15027.188 -15027.188 311.13167 311.13167 68133.93 68133.93 -44.073992 -44.073992 Loop time of 41.7066 on 1 procs for 1000 steps with 4000 atoms Performance: 2.072 ns/day, 11.585 hours/ns, 23.977 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.369 | 41.369 | 41.369 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058646 | 0.058646 | 0.058646 | 0.0 | 0.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25903 | 0.25903 | 0.25903 | 0.0 | 0.62 Other | | 0.01967 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427454 ave 427454 max 427454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427454 Ave neighs/atom = 106.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905421668598, Press = 0.881565055381126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14866.361 -14866.361 -15027.188 -15027.188 311.13167 311.13167 68133.93 68133.93 -44.073992 -44.073992 30000 -14869.734 -14869.734 -15029.332 -15029.332 308.7533 308.7533 68142.864 68142.864 -746.26469 -746.26469 Loop time of 38.8614 on 1 procs for 1000 steps with 4000 atoms Performance: 2.223 ns/day, 10.795 hours/ns, 25.732 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.583 | 38.583 | 38.583 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03899 | 0.03899 | 0.03899 | 0.0 | 0.10 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22017 | 0.22017 | 0.22017 | 0.0 | 0.57 Other | | 0.01965 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426562 ave 426562 max 426562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426562 Ave neighs/atom = 106.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903662664855, Press = -1.10801010164019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14869.734 -14869.734 -15029.332 -15029.332 308.7533 308.7533 68142.864 68142.864 -746.26469 -746.26469 31000 -14873.351 -14873.351 -15032.554 -15032.554 307.98943 307.98943 68111.445 68111.445 -546.93248 -546.93248 Loop time of 45.4644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.900 ns/day, 12.629 hours/ns, 21.995 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.054 | 45.054 | 45.054 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13118 | 0.13118 | 0.13118 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25925 | 0.25925 | 0.25925 | 0.0 | 0.57 Other | | 0.01984 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425902 ave 425902 max 425902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425902 Ave neighs/atom = 106.475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925997526798, Press = 0.0231345906605129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14873.351 -14873.351 -15032.554 -15032.554 307.98943 307.98943 68111.445 68111.445 -546.93248 -546.93248 32000 -14868.021 -14868.021 -15032.686 -15032.686 318.55465 318.55465 68016.275 68016.275 1825.1759 1825.1759 Loop time of 49.5883 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.775 hours/ns, 20.166 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.288 | 49.288 | 49.288 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039429 | 0.039429 | 0.039429 | 0.0 | 0.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24143 | 0.24143 | 0.24143 | 0.0 | 0.49 Other | | 0.01979 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426770 ave 426770 max 426770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426770 Ave neighs/atom = 106.692 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.9302145261, Press = -1.15574156188168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14868.021 -14868.021 -15032.686 -15032.686 318.55465 318.55465 68016.275 68016.275 1825.1759 1825.1759 33000 -14869.99 -14869.99 -15031.198 -15031.198 311.86642 311.86642 68036.513 68036.513 1605.607 1605.607 Loop time of 48.4268 on 1 procs for 1000 steps with 4000 atoms Performance: 1.784 ns/day, 13.452 hours/ns, 20.650 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.066 | 48.066 | 48.066 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039397 | 0.039397 | 0.039397 | 0.0 | 0.08 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.30174 | 0.30174 | 0.30174 | 0.0 | 0.62 Other | | 0.01973 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428546 ave 428546 max 428546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428546 Ave neighs/atom = 107.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.948329747176, Press = 1.71333247156539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14869.99 -14869.99 -15031.198 -15031.198 311.86642 311.86642 68036.513 68036.513 1605.607 1605.607 34000 -14870.626 -14870.626 -15035.805 -15035.805 319.55047 319.55047 68103.558 68103.558 -717.90353 -717.90353 Loop time of 42.326 on 1 procs for 1000 steps with 4000 atoms Performance: 2.041 ns/day, 11.757 hours/ns, 23.626 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.024 | 42.024 | 42.024 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059516 | 0.059516 | 0.059516 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22264 | 0.22264 | 0.22264 | 0.0 | 0.53 Other | | 0.02002 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428534 ave 428534 max 428534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428534 Ave neighs/atom = 107.133 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.923977121368, Press = 0.250991893986012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14870.626 -14870.626 -15035.805 -15035.805 319.55047 319.55047 68103.558 68103.558 -717.90353 -717.90353 35000 -14869.617 -14869.617 -15031.185 -15031.185 312.56379 312.56379 68099.038 68099.038 133.98415 133.98415 Loop time of 42.5128 on 1 procs for 1000 steps with 4000 atoms Performance: 2.032 ns/day, 11.809 hours/ns, 23.522 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.171 | 42.171 | 42.171 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039013 | 0.039013 | 0.039013 | 0.0 | 0.09 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25302 | 0.25302 | 0.25302 | 0.0 | 0.60 Other | | 0.04995 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426762 ave 426762 max 426762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426762 Ave neighs/atom = 106.691 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926823558555, Press = -0.402243816054974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14869.617 -14869.617 -15031.185 -15031.185 312.56379 312.56379 68099.038 68099.038 133.98415 133.98415 36000 -14872.625 -14872.625 -15034.886 -15034.886 313.90431 313.90431 68043.588 68043.588 703.80379 703.80379 Loop time of 43.943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.966 ns/day, 12.206 hours/ns, 22.757 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.561 | 43.561 | 43.561 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079905 | 0.079905 | 0.079905 | 0.0 | 0.18 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28172 | 0.28172 | 0.28172 | 0.0 | 0.64 Other | | 0.02005 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426882 ave 426882 max 426882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426882 Ave neighs/atom = 106.721 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.888306173267, Press = 0.56931137681712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -14872.625 -14872.625 -15034.886 -15034.886 313.90431 313.90431 68043.588 68043.588 703.80379 703.80379 37000 -14871.312 -14871.312 -15032.166 -15032.166 311.18261 311.18261 68090.679 68090.679 138.25704 138.25704 Loop time of 44.0648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.240 hours/ns, 22.694 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.721 | 43.721 | 43.721 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059357 | 0.059357 | 0.059357 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26469 | 0.26469 | 0.26469 | 0.0 | 0.60 Other | | 0.01992 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428316 ave 428316 max 428316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428316 Ave neighs/atom = 107.079 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898875116375, Press = -0.655805943980269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -14871.312 -14871.312 -15032.166 -15032.166 311.18261 311.18261 68090.679 68090.679 138.25704 138.25704 38000 -14872.496 -14872.496 -15031.19 -15031.19 307.00321 307.00321 68080.371 68080.371 495.03144 495.03144 Loop time of 43.5866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.982 ns/day, 12.107 hours/ns, 22.943 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.246 | 43.246 | 43.246 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039699 | 0.039699 | 0.039699 | 0.0 | 0.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28102 | 0.28102 | 0.28102 | 0.0 | 0.64 Other | | 0.02002 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427550 ave 427550 max 427550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427550 Ave neighs/atom = 106.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.92752942123, Press = 0.18490916765061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -14872.496 -14872.496 -15031.19 -15031.19 307.00321 307.00321 68080.371 68080.371 495.03144 495.03144 39000 -14866.929 -14866.929 -15029.102 -15029.102 313.73411 313.73411 68119.942 68119.942 33.453428 33.453428 Loop time of 43.16 on 1 procs for 1000 steps with 4000 atoms Performance: 2.002 ns/day, 11.989 hours/ns, 23.170 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.818 | 42.818 | 42.818 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039454 | 0.039454 | 0.039454 | 0.0 | 0.09 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.28223 | 0.28223 | 0.28223 | 0.0 | 0.65 Other | | 0.01984 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427676 ave 427676 max 427676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427676 Ave neighs/atom = 106.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.946158682284, Press = -0.243627460611012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -14866.929 -14866.929 -15029.102 -15029.102 313.73411 313.73411 68119.942 68119.942 33.453428 33.453428 40000 -14872.618 -14872.618 -15035.157 -15035.157 314.44283 314.44283 68079.118 68079.118 -254.92834 -254.92834 Loop time of 44.7559 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.432 hours/ns, 22.343 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.397 | 44.397 | 44.397 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05917 | 0.05917 | 0.05917 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26006 | 0.26006 | 0.26006 | 0.0 | 0.58 Other | | 0.03974 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426550 ave 426550 max 426550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426550 Ave neighs/atom = 106.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936034539308, Press = 1.81479054753203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -14872.618 -14872.618 -15035.157 -15035.157 314.44283 314.44283 68079.118 68079.118 -254.92834 -254.92834 41000 -14868.018 -14868.018 -15029.349 -15029.349 312.10593 312.10593 68165.185 68165.185 -1317.7398 -1317.7398 Loop time of 54.2468 on 1 procs for 1000 steps with 4000 atoms Performance: 1.593 ns/day, 15.069 hours/ns, 18.434 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.76 | 53.76 | 53.76 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10519 | 0.10519 | 0.10519 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.36146 | 0.36146 | 0.36146 | 0.0 | 0.67 Other | | 0.01982 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427822 ave 427822 max 427822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427822 Ave neighs/atom = 106.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.891774431491, Press = -1.05995372889245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -14868.018 -14868.018 -15029.349 -15029.349 312.10593 312.10593 68165.185 68165.185 -1317.7398 -1317.7398 42000 -14869.74 -14869.74 -15030.167 -15030.167 310.35719 310.35719 68095.6 68095.6 232.39815 232.39815 Loop time of 53.5898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.612 ns/day, 14.886 hours/ns, 18.660 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.169 | 53.169 | 53.169 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13925 | 0.13925 | 0.13925 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24137 | 0.24137 | 0.24137 | 0.0 | 0.45 Other | | 0.03976 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425936 ave 425936 max 425936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425936 Ave neighs/atom = 106.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882788933502, Press = -0.139758909261947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -14869.74 -14869.74 -15030.167 -15030.167 310.35719 310.35719 68095.6 68095.6 232.39815 232.39815 43000 -14873.505 -14873.505 -15033.496 -15033.496 309.51284 309.51284 68063.605 68063.605 407.20034 407.20034 Loop time of 52.583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.643 ns/day, 14.606 hours/ns, 19.018 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.183 | 52.183 | 52.183 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039525 | 0.039525 | 0.039525 | 0.0 | 0.08 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32102 | 0.32102 | 0.32102 | 0.0 | 0.61 Other | | 0.03974 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427094 ave 427094 max 427094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427094 Ave neighs/atom = 106.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.921386337373, Press = 0.17798795560475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -14873.505 -14873.505 -15033.496 -15033.496 309.51284 309.51284 68063.605 68063.605 407.20034 407.20034 44000 -14875.124 -14875.124 -15035.139 -15035.139 309.55871 309.55871 68090.16 68090.16 -512.7101 -512.7101 Loop time of 49.3872 on 1 procs for 1000 steps with 4000 atoms Performance: 1.749 ns/day, 13.719 hours/ns, 20.248 timesteps/s 55.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.906 | 48.906 | 48.906 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079148 | 0.079148 | 0.079148 | 0.0 | 0.16 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.3819 | 0.3819 | 0.3819 | 0.0 | 0.77 Other | | 0.01994 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427932 ave 427932 max 427932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427932 Ave neighs/atom = 106.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.920856111861, Press = -0.0284709135212948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -14875.124 -14875.124 -15035.139 -15035.139 309.55871 309.55871 68090.16 68090.16 -512.7101 -512.7101 45000 -14869.519 -14869.519 -15033.893 -15033.893 317.99274 317.99274 68012.257 68012.257 1701.2499 1701.2499 Loop time of 44.9023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.924 ns/day, 12.473 hours/ns, 22.271 timesteps/s 61.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.481 | 44.481 | 44.481 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059678 | 0.059678 | 0.059678 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.34204 | 0.34204 | 0.34204 | 0.0 | 0.76 Other | | 0.01996 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427140 ave 427140 max 427140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427140 Ave neighs/atom = 106.785 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884441186056, Press = 0.249038406548692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -14869.519 -14869.519 -15033.893 -15033.893 317.99274 317.99274 68012.257 68012.257 1701.2499 1701.2499 46000 -14868.128 -14868.128 -15030.349 -15030.349 313.82907 313.82907 68138.052 68138.052 -583.98558 -583.98558 Loop time of 61.6213 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.117 hours/ns, 16.228 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.166 | 61.166 | 61.166 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079513 | 0.079513 | 0.079513 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31584 | 0.31584 | 0.31584 | 0.0 | 0.51 Other | | 0.05982 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 429110 ave 429110 max 429110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 429110 Ave neighs/atom = 107.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.93361648385, Press = 0.750687720111992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -14868.128 -14868.128 -15030.349 -15030.349 313.82907 313.82907 68138.052 68138.052 -583.98558 -583.98558 47000 -14872.106 -14872.106 -15031.959 -15031.959 309.24532 309.24532 68177.773 68177.773 -2062.3434 -2062.3434 Loop time of 61.6859 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.135 hours/ns, 16.211 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.061 | 61.061 | 61.061 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083325 | 0.083325 | 0.083325 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46183 | 0.46183 | 0.46183 | 0.0 | 0.75 Other | | 0.07993 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426616 ave 426616 max 426616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426616 Ave neighs/atom = 106.654 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909516143062, Press = 0.447441659327819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -14872.106 -14872.106 -15031.959 -15031.959 309.24532 309.24532 68177.773 68177.773 -2062.3434 -2062.3434 48000 -14873.985 -14873.985 -15032.605 -15032.605 306.86116 306.86116 68063.273 68063.273 593.48106 593.48106 Loop time of 56.0507 on 1 procs for 1000 steps with 4000 atoms Performance: 1.541 ns/day, 15.570 hours/ns, 17.841 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.523 | 55.523 | 55.523 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079383 | 0.079383 | 0.079383 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38054 | 0.38054 | 0.38054 | 0.0 | 0.68 Other | | 0.06826 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425626 ave 425626 max 425626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425626 Ave neighs/atom = 106.406 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922001214057, Press = -0.644892231386975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -14873.985 -14873.985 -15032.605 -15032.605 306.86116 306.86116 68063.273 68063.273 593.48106 593.48106 49000 -14864.931 -14864.931 -15027.486 -15027.486 314.47331 314.47331 68122.339 68122.339 289.85969 289.85969 Loop time of 60.3776 on 1 procs for 1000 steps with 4000 atoms Performance: 1.431 ns/day, 16.772 hours/ns, 16.562 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.834 | 59.834 | 59.834 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039597 | 0.039597 | 0.039597 | 0.0 | 0.07 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44393 | 0.44393 | 0.44393 | 0.0 | 0.74 Other | | 0.05986 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428042 ave 428042 max 428042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428042 Ave neighs/atom = 107.01 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922790349237, Press = 0.0403242890266165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -14864.931 -14864.931 -15027.486 -15027.486 314.47331 314.47331 68122.339 68122.339 289.85969 289.85969 50000 -14874.004 -14874.004 -15034.333 -15034.333 310.1661 310.1661 68120.538 68120.538 -1149.2268 -1149.2268 Loop time of 58.7003 on 1 procs for 1000 steps with 4000 atoms Performance: 1.472 ns/day, 16.306 hours/ns, 17.036 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.19 | 58.19 | 58.19 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.24 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3312 | 0.3312 | 0.3312 | 0.0 | 0.56 Other | | 0.04008 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426950 ave 426950 max 426950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426950 Ave neighs/atom = 106.737 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.928293318618, Press = 0.681176063804682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -14874.004 -14874.004 -15034.333 -15034.333 310.1661 310.1661 68120.538 68120.538 -1149.2268 -1149.2268 51000 -14866.636 -14866.636 -15029.328 -15029.328 314.7385 314.7385 68096.604 68096.604 485.76663 485.76663 Loop time of 55.8064 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.502 hours/ns, 17.919 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.425 | 55.425 | 55.425 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059478 | 0.059478 | 0.059478 | 0.0 | 0.11 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.30186 | 0.30186 | 0.30186 | 0.0 | 0.54 Other | | 0.01992 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426932 ave 426932 max 426932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426932 Ave neighs/atom = 106.733 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.924595294356, Press = -0.591114567848381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -14866.636 -14866.636 -15029.328 -15029.328 314.7385 314.7385 68096.604 68096.604 485.76663 485.76663 52000 -14869.951 -14869.951 -15029.957 -15029.957 309.54184 309.54184 68159.793 68159.793 -1142.7301 -1142.7301 Loop time of 54.9318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.573 ns/day, 15.259 hours/ns, 18.204 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.318 | 54.318 | 54.318 | 0.0 | 98.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13415 | 0.13415 | 0.13415 | 0.0 | 0.24 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42213 | 0.42213 | 0.42213 | 0.0 | 0.77 Other | | 0.0576 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427560 ave 427560 max 427560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427560 Ave neighs/atom = 106.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.904786158228, Press = -0.13765876801612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -14869.951 -14869.951 -15029.957 -15029.957 309.54184 309.54184 68159.793 68159.793 -1142.7301 -1142.7301 53000 -14869.304 -14869.304 -15032.52 -15032.52 315.75165 315.75165 68099.925 68099.925 -213.62591 -213.62591 Loop time of 54.7032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.195 hours/ns, 18.280 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.203 | 54.203 | 54.203 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059582 | 0.059582 | 0.059582 | 0.0 | 0.11 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4011 | 0.4011 | 0.4011 | 0.0 | 0.73 Other | | 0.03986 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426266 ave 426266 max 426266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426266 Ave neighs/atom = 106.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909347140361, Press = -0.513246265934108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -14869.304 -14869.304 -15032.52 -15032.52 315.75165 315.75165 68099.925 68099.925 -213.62591 -213.62591 54000 -14868.985 -14868.985 -15033.719 -15033.719 318.68853 318.68853 68101.807 68101.807 -354.0143 -354.0143 Loop time of 54.8671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.575 ns/day, 15.241 hours/ns, 18.226 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.428 | 54.428 | 54.428 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080808 | 0.080808 | 0.080808 | 0.0 | 0.15 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33882 | 0.33882 | 0.33882 | 0.0 | 0.62 Other | | 0.0198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426738 ave 426738 max 426738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426738 Ave neighs/atom = 106.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906158814711, Press = -0.518093371336731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -14868.985 -14868.985 -15033.719 -15033.719 318.68853 318.68853 68101.807 68101.807 -354.0143 -354.0143 55000 -14871.65 -14871.65 -15032.707 -15032.707 311.57428 311.57428 68047.77 68047.77 1039.2117 1039.2117 Loop time of 55.1581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.566 ns/day, 15.322 hours/ns, 18.130 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.687 | 54.687 | 54.687 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15972 | 0.15972 | 0.15972 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27111 | 0.27111 | 0.27111 | 0.0 | 0.49 Other | | 0.03977 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426846 ave 426846 max 426846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426846 Ave neighs/atom = 106.712 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.895586320915, Press = -0.094709014579019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -14871.65 -14871.65 -15032.707 -15032.707 311.57428 311.57428 68047.77 68047.77 1039.2117 1039.2117 56000 -14871.702 -14871.702 -15033.094 -15033.094 312.22348 312.22348 68068.752 68068.752 453.20685 453.20685 Loop time of 54.998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.571 ns/day, 15.277 hours/ns, 18.182 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.568 | 54.568 | 54.568 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11924 | 0.11924 | 0.11924 | 0.0 | 0.22 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.29106 | 0.29106 | 0.29106 | 0.0 | 0.53 Other | | 0.0198 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428232 ave 428232 max 428232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428232 Ave neighs/atom = 107.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900319967263, Press = 0.467900786058148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -14871.702 -14871.702 -15033.094 -15033.094 312.22348 312.22348 68068.752 68068.752 453.20685 453.20685 57000 -14867.073 -14867.073 -15031.387 -15031.387 317.877 317.877 68065.453 68065.453 900.96685 900.96685 Loop time of 54.72 on 1 procs for 1000 steps with 4000 atoms Performance: 1.579 ns/day, 15.200 hours/ns, 18.275 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.371 | 54.371 | 54.371 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058912 | 0.058912 | 0.058912 | 0.0 | 0.11 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23001 | 0.23001 | 0.23001 | 0.0 | 0.42 Other | | 0.05968 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427858 ave 427858 max 427858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427858 Ave neighs/atom = 106.965 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903714208967, Press = -0.632165839496445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -14867.073 -14867.073 -15031.387 -15031.387 317.877 317.877 68065.453 68065.453 900.96685 900.96685 58000 -14873.974 -14873.974 -15031.689 -15031.689 305.10934 305.10934 68053.866 68053.866 979.75806 979.75806 Loop time of 54.8041 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.223 hours/ns, 18.247 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.365 | 54.365 | 54.365 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11962 | 0.11962 | 0.11962 | 0.0 | 0.22 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.30025 | 0.30025 | 0.30025 | 0.0 | 0.55 Other | | 0.01967 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427920 ave 427920 max 427920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427920 Ave neighs/atom = 106.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866419500717, Press = 0.128170212100831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -14873.974 -14873.974 -15031.689 -15031.689 305.10934 305.10934 68053.866 68053.866 979.75806 979.75806 59000 -14864.643 -14864.643 -15029.412 -15029.412 318.75569 318.75569 68140.287 68140.287 -662.84956 -662.84956 Loop time of 54.7899 on 1 procs for 1000 steps with 4000 atoms Performance: 1.577 ns/day, 15.219 hours/ns, 18.252 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.369 | 54.369 | 54.369 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11951 | 0.11951 | 0.11951 | 0.0 | 0.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.26195 | 0.26195 | 0.26195 | 0.0 | 0.48 Other | | 0.03984 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428332 ave 428332 max 428332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428332 Ave neighs/atom = 107.083 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.878212594494, Press = 0.211208926977142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -14864.643 -14864.643 -15029.412 -15029.412 318.75569 318.75569 68140.287 68140.287 -662.84956 -662.84956 60000 -14871.809 -14871.809 -15032.273 -15032.273 310.42791 310.42791 68070.629 68070.629 562.6785 562.6785 Loop time of 63.4943 on 1 procs for 1000 steps with 4000 atoms Performance: 1.361 ns/day, 17.637 hours/ns, 15.749 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.007 | 63.007 | 63.007 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088641 | 0.088641 | 0.088641 | 0.0 | 0.14 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33932 | 0.33932 | 0.33932 | 0.0 | 0.53 Other | | 0.05957 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426124 ave 426124 max 426124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426124 Ave neighs/atom = 106.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.895898148193, Press = 0.0648886255914388 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -14871.809 -14871.809 -15032.273 -15032.273 310.42791 310.42791 68070.629 68070.629 562.6785 562.6785 61000 -14867.341 -14867.341 -15028.973 -15028.973 312.68823 312.68823 68152.832 68152.832 -877.74997 -877.74997 Loop time of 64.6926 on 1 procs for 1000 steps with 4000 atoms Performance: 1.336 ns/day, 17.970 hours/ns, 15.458 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.131 | 64.131 | 64.131 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14272 | 0.14272 | 0.14272 | 0.0 | 0.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35993 | 0.35993 | 0.35993 | 0.0 | 0.56 Other | | 0.05866 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427980 ave 427980 max 427980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427980 Ave neighs/atom = 106.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.927453205192, Press = 0.0734993921663957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -14867.341 -14867.341 -15028.973 -15028.973 312.68823 312.68823 68152.832 68152.832 -877.74997 -877.74997 62000 -14873.733 -14873.733 -15034.338 -15034.338 310.69985 310.69985 68087.908 68087.908 -233.29007 -233.29007 Loop time of 61.6905 on 1 procs for 1000 steps with 4000 atoms Performance: 1.401 ns/day, 17.136 hours/ns, 16.210 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.174 | 61.174 | 61.174 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1009 | 0.1009 | 0.1009 | 0.0 | 0.16 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.39571 | 0.39571 | 0.39571 | 0.0 | 0.64 Other | | 0.01947 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425906 ave 425906 max 425906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425906 Ave neighs/atom = 106.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.911308855794, Press = 0.232160424960966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -14873.733 -14873.733 -15034.338 -15034.338 310.69985 310.69985 68087.908 68087.908 -233.29007 -233.29007 63000 -14867.803 -14867.803 -15031.102 -15031.102 315.91184 315.91184 68161.953 68161.953 -1351.0211 -1351.0211 Loop time of 64.136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.816 hours/ns, 15.592 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.568 | 63.568 | 63.568 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038594 | 0.038594 | 0.038594 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.44924 | 0.44924 | 0.44924 | 0.0 | 0.70 Other | | 0.07975 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427796 ave 427796 max 427796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427796 Ave neighs/atom = 106.949 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.900437277975, Press = -0.499383538693835 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -14867.803 -14867.803 -15031.102 -15031.102 315.91184 315.91184 68161.953 68161.953 -1351.0211 -1351.0211 64000 -14864.094 -14864.094 -15028.822 -15028.822 318.67804 318.67804 68051.745 68051.745 1788.6258 1788.6258 Loop time of 62.401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.334 hours/ns, 16.025 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.951 | 61.951 | 61.951 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24855 | 0.24855 | 0.24855 | 0.0 | 0.40 Other | | 0.03967 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 425648 ave 425648 max 425648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 425648 Ave neighs/atom = 106.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.917720376388, Press = -0.00946792168643435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -14864.094 -14864.094 -15028.822 -15028.822 318.67804 318.67804 68051.745 68051.745 1788.6258 1788.6258 65000 -14871.365 -14871.365 -15033.334 -15033.334 313.33998 313.33998 68141.334 68141.334 -1348.4933 -1348.4933 Loop time of 62.8675 on 1 procs for 1000 steps with 4000 atoms Performance: 1.374 ns/day, 17.463 hours/ns, 15.906 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.36 | 62.36 | 62.36 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078742 | 0.078742 | 0.078742 | 0.0 | 0.13 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38912 | 0.38912 | 0.38912 | 0.0 | 0.62 Other | | 0.03965 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428478 ave 428478 max 428478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428478 Ave neighs/atom = 107.12 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911138996885, Press = -0.184924020416183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -14871.365 -14871.365 -15033.334 -15033.334 313.33998 313.33998 68141.334 68141.334 -1348.4933 -1348.4933 66000 -14873.883 -14873.883 -15036.599 -15036.599 314.78496 314.78496 68018.423 68018.423 1098.3539 1098.3539 Loop time of 64.3505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.875 hours/ns, 15.540 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.912 | 63.912 | 63.912 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13943 | 0.13943 | 0.13943 | 0.0 | 0.22 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25944 | 0.25944 | 0.25944 | 0.0 | 0.40 Other | | 0.04004 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426112 ave 426112 max 426112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426112 Ave neighs/atom = 106.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902765505549, Press = -0.485874946689564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -14873.883 -14873.883 -15036.599 -15036.599 314.78496 314.78496 68018.423 68018.423 1098.3539 1098.3539 67000 -14875.753 -14875.753 -15035.711 -15035.711 309.44921 309.44921 68039.483 68039.483 605.43053 605.43053 Loop time of 63.5579 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.655 hours/ns, 15.734 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.199 | 63.199 | 63.199 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03897 | 0.03897 | 0.03897 | 0.0 | 0.06 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29988 | 0.29988 | 0.29988 | 0.0 | 0.47 Other | | 0.01955 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428752 ave 428752 max 428752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428752 Ave neighs/atom = 107.188 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.903465719897, Press = 0.200567987232422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -14875.753 -14875.753 -15035.711 -15035.711 309.44921 309.44921 68039.483 68039.483 605.43053 605.43053 68000 -14867.498 -14867.498 -15029.744 -15029.744 313.87617 313.87617 68136.82 68136.82 -562.27724 -562.27724 Loop time of 62.4981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.361 hours/ns, 16.000 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.042 | 62.042 | 62.042 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078877 | 0.078877 | 0.078877 | 0.0 | 0.13 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31828 | 0.31828 | 0.31828 | 0.0 | 0.51 Other | | 0.05934 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428370 ave 428370 max 428370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428370 Ave neighs/atom = 107.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902043207412, Press = -0.0545660073428333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -14867.498 -14867.498 -15029.744 -15029.744 313.87617 313.87617 68136.82 68136.82 -562.27724 -562.27724 69000 -14871.422 -14871.422 -15030.78 -15030.78 308.28814 308.28814 68116.757 68116.757 -266.50747 -266.50747 Loop time of 56.657 on 1 procs for 1000 steps with 4000 atoms Performance: 1.525 ns/day, 15.738 hours/ns, 17.650 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.132 | 56.132 | 56.132 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078963 | 0.078963 | 0.078963 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42643 | 0.42643 | 0.42643 | 0.0 | 0.75 Other | | 0.01963 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426620 ave 426620 max 426620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426620 Ave neighs/atom = 106.655 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922627302971, Press = -0.317845778253722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -14871.422 -14871.422 -15030.78 -15030.78 308.28814 308.28814 68116.757 68116.757 -266.50747 -266.50747 70000 -14872.11 -14872.11 -15032.747 -15032.747 310.76464 310.76464 68078.227 68078.227 242.52325 242.52325 Loop time of 52.4021 on 1 procs for 1000 steps with 4000 atoms Performance: 1.649 ns/day, 14.556 hours/ns, 19.083 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.99 | 51.99 | 51.99 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098761 | 0.098761 | 0.098761 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27374 | 0.27374 | 0.27374 | 0.0 | 0.52 Other | | 0.03962 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427032 ave 427032 max 427032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427032 Ave neighs/atom = 106.758 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.922714888596, Press = 0.308807361037822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -14872.11 -14872.11 -15032.747 -15032.747 310.76464 310.76464 68078.227 68078.227 242.52325 242.52325 71000 -14866.675 -14866.675 -15032.16 -15032.16 320.14234 320.14234 68081.996 68081.996 500.00855 500.00855 Loop time of 47.6656 on 1 procs for 1000 steps with 4000 atoms Performance: 1.813 ns/day, 13.240 hours/ns, 20.980 timesteps/s 57.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.379 | 47.379 | 47.379 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038664 | 0.038664 | 0.038664 | 0.0 | 0.08 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.22787 | 0.22787 | 0.22787 | 0.0 | 0.48 Other | | 0.01953 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427616 ave 427616 max 427616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427616 Ave neighs/atom = 106.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.941217130017, Press = 0.0377676910153521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -14866.675 -14866.675 -15032.16 -15032.16 320.14234 320.14234 68081.996 68081.996 500.00855 500.00855 72000 -14866.222 -14866.222 -15029.126 -15029.126 315.14796 315.14796 68113.396 68113.396 201.50664 201.50664 Loop time of 50.4093 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.003 hours/ns, 19.838 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.992 | 49.992 | 49.992 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038726 | 0.038726 | 0.038726 | 0.0 | 0.08 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33932 | 0.33932 | 0.33932 | 0.0 | 0.67 Other | | 0.03946 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 427610 ave 427610 max 427610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 427610 Ave neighs/atom = 106.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 68098.5350332807 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0