# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8755435347557072*${_u_distance} variable latticeconst_converted equal 2.8755435347557072*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87554353475571 Lattice spacing in x,y,z = 2.87554 2.87554 2.87554 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7554 28.7554 28.7554) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000581026 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Cr__MO_859700307573_004 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23777.1523866401 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*${_u_distance}) variable V0_metal equal 23777.1523866401/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23777.1523866401*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23777.1523866401 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.0535 ghost atom cutoff = 11.0535 binsize = 5.52675, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.0535 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.422 | 7.422 | 7.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7662.7849 -7662.7849 -7748.8679 -7748.8679 333.15 333.15 23777.152 23777.152 3867.0664 3867.0664 1000 -7577.0421 -7577.0421 -7659.4788 -7659.4788 319.03854 319.03854 23989.758 23989.758 1696.2741 1696.2741 Loop time of 46.2844 on 1 procs for 1000 steps with 2000 atoms Performance: 1.867 ns/day, 12.857 hours/ns, 21.606 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.93 | 45.93 | 45.93 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16564 | 0.16564 | 0.16564 | 0.0 | 0.36 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14545 | 0.14545 | 0.14545 | 0.0 | 0.31 Other | | 0.04343 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 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: 1.06e+06 ave 1.06e+06 max 1.06e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1060000 Ave neighs/atom = 530 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7577.0421 -7577.0421 -7659.4788 -7659.4788 319.03854 319.03854 23989.758 23989.758 1696.2741 1696.2741 2000 -7573.7468 -7573.7468 -7660.3269 -7660.3269 335.07404 335.07404 24033.666 24033.666 -1863.5998 -1863.5998 Loop time of 40.5413 on 1 procs for 1000 steps with 2000 atoms Performance: 2.131 ns/day, 11.261 hours/ns, 24.666 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.266 | 40.266 | 40.266 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10832 | 0.10832 | 0.10832 | 0.0 | 0.27 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14922 | 0.14922 | 0.14922 | 0.0 | 0.37 Other | | 0.01757 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975348 ave 975348 max 975348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975348 Ave neighs/atom = 487.674 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7573.7468 -7573.7468 -7660.3269 -7660.3269 335.07404 335.07404 24033.666 24033.666 -1863.5998 -1863.5998 3000 -7579.2517 -7579.2517 -7662.3908 -7662.3908 321.75677 321.75677 24017.858 24017.858 -1043.9096 -1043.9096 Loop time of 51.1732 on 1 procs for 1000 steps with 2000 atoms Performance: 1.688 ns/day, 14.215 hours/ns, 19.541 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.743 | 50.743 | 50.743 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0955 | 0.0955 | 0.0955 | 0.0 | 0.19 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.28981 | 0.28981 | 0.28981 | 0.0 | 0.57 Other | | 0.04457 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972004 ave 972004 max 972004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972004 Ave neighs/atom = 486.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7579.2517 -7579.2517 -7662.3908 -7662.3908 321.75677 321.75677 24017.858 24017.858 -1043.9096 -1043.9096 4000 -7573.1548 -7573.1548 -7659.5424 -7659.5424 334.32881 334.32881 23996.657 23996.657 1241.5154 1241.5154 Loop time of 45.9705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.879 ns/day, 12.770 hours/ns, 21.753 timesteps/s 57.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.635 | 45.635 | 45.635 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13041 | 0.13041 | 0.13041 | 0.0 | 0.28 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.18808 | 0.18808 | 0.18808 | 0.0 | 0.41 Other | | 0.01742 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972958 ave 972958 max 972958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972958 Ave neighs/atom = 486.479 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7573.1548 -7573.1548 -7659.5424 -7659.5424 334.32881 334.32881 23996.657 23996.657 1241.5154 1241.5154 5000 -7578.1252 -7578.1252 -7663.9299 -7663.9299 332.07314 332.07314 23956.829 23956.829 3571.3307 3571.3307 Loop time of 46.6358 on 1 procs for 1000 steps with 2000 atoms Performance: 1.853 ns/day, 12.954 hours/ns, 21.443 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.311 | 46.311 | 46.311 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09186 | 0.09186 | 0.09186 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18386 | 0.18386 | 0.18386 | 0.0 | 0.39 Other | | 0.04865 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975344 ave 975344 max 975344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975344 Ave neighs/atom = 487.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 329.249696351538, Press = 19.9624076427994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7578.1252 -7578.1252 -7663.9299 -7663.9299 332.07314 332.07314 23956.829 23956.829 3571.3307 3571.3307 6000 -7575.6807 -7575.6807 -7662.4807 -7662.4807 335.9251 335.9251 24005.623 24005.623 18.084419 18.084419 Loop time of 37.9369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.277 ns/day, 10.538 hours/ns, 26.360 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.686 | 37.686 | 37.686 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079337 | 0.079337 | 0.079337 | 0.0 | 0.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.14098 | 0.14098 | 0.14098 | 0.0 | 0.37 Other | | 0.03038 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977614 ave 977614 max 977614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977614 Ave neighs/atom = 488.807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736112471174, Press = 71.1224287585453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7575.6807 -7575.6807 -7662.4807 -7662.4807 335.9251 335.9251 24005.623 24005.623 18.084419 18.084419 7000 -7574.8798 -7574.8798 -7660.1127 -7660.1127 329.86032 329.86032 24032.867 24032.867 -1840.0343 -1840.0343 Loop time of 38.7606 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.767 hours/ns, 25.799 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.383 | 38.383 | 38.383 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11368 | 0.11368 | 0.11368 | 0.0 | 0.29 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.22993 | 0.22993 | 0.22993 | 0.0 | 0.59 Other | | 0.03366 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974276 ave 974276 max 974276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974276 Ave neighs/atom = 487.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.267558052101, Press = -2.5866753154828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7574.8798 -7574.8798 -7660.1127 -7660.1127 329.86032 329.86032 24032.867 24032.867 -1840.0343 -1840.0343 8000 -7576.8649 -7576.8649 -7662.4453 -7662.4453 331.20522 331.20522 24018.04 24018.04 -1034.1128 -1034.1128 Loop time of 36.7504 on 1 procs for 1000 steps with 2000 atoms Performance: 2.351 ns/day, 10.208 hours/ns, 27.211 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.431 | 36.431 | 36.431 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077186 | 0.077186 | 0.077186 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.20047 | 0.20047 | 0.20047 | 0.0 | 0.55 Other | | 0.04125 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972354 ave 972354 max 972354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972354 Ave neighs/atom = 486.177 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.042451754896, Press = -13.8254923956212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7576.8649 -7576.8649 -7662.4453 -7662.4453 331.20522 331.20522 24018.04 24018.04 -1034.1128 -1034.1128 9000 -7576.6305 -7576.6305 -7662.5605 -7662.5605 332.55809 332.55809 24012.995 24012.995 -596.86609 -596.86609 Loop time of 36.2174 on 1 procs for 1000 steps with 2000 atoms Performance: 2.386 ns/day, 10.060 hours/ns, 27.611 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.911 | 35.911 | 35.911 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11474 | 0.11474 | 0.11474 | 0.0 | 0.32 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.17425 | 0.17425 | 0.17425 | 0.0 | 0.48 Other | | 0.01765 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972756 ave 972756 max 972756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972756 Ave neighs/atom = 486.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896336727312, Press = -18.4129470614635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7576.6305 -7576.6305 -7662.5605 -7662.5605 332.55809 332.55809 24012.995 24012.995 -596.86609 -596.86609 10000 -7574.793 -7574.793 -7662.4952 -7662.4952 339.41686 339.41686 23993.606 23993.606 1043.1436 1043.1436 Loop time of 38.6739 on 1 procs for 1000 steps with 2000 atoms Performance: 2.234 ns/day, 10.743 hours/ns, 25.857 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.358 | 38.358 | 38.358 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14185 | 0.14185 | 0.14185 | 0.0 | 0.37 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.15614 | 0.15614 | 0.15614 | 0.0 | 0.40 Other | | 0.01754 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974050 ave 974050 max 974050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974050 Ave neighs/atom = 487.025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679546551809, Press = -13.5053974940112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7574.793 -7574.793 -7662.4952 -7662.4952 339.41686 339.41686 23993.606 23993.606 1043.1436 1043.1436 11000 -7578.9335 -7578.9335 -7662.995 -7662.995 325.3268 325.3268 23963.295 23963.295 3111.0798 3111.0798 Loop time of 43.3863 on 1 procs for 1000 steps with 2000 atoms Performance: 1.991 ns/day, 12.052 hours/ns, 23.049 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.064 | 43.064 | 43.064 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10759 | 0.10759 | 0.10759 | 0.0 | 0.25 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.19776 | 0.19776 | 0.19776 | 0.0 | 0.46 Other | | 0.01726 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975076 ave 975076 max 975076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975076 Ave neighs/atom = 487.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.3984043557, Press = -0.0388627323761949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7578.9335 -7578.9335 -7662.995 -7662.995 325.3268 325.3268 23963.295 23963.295 3111.0798 3111.0798 12000 -7573.9507 -7573.9507 -7661.1274 -7661.1274 337.3825 337.3825 23996.793 23996.793 982.34897 982.34897 Loop time of 36.5718 on 1 procs for 1000 steps with 2000 atoms Performance: 2.362 ns/day, 10.159 hours/ns, 27.343 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.325 | 36.325 | 36.325 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097908 | 0.097908 | 0.097908 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13117 | 0.13117 | 0.13117 | 0.0 | 0.36 Other | | 0.01741 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976884 ave 976884 max 976884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976884 Ave neighs/atom = 488.442 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.18333664225, Press = 7.1843809446087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7573.9507 -7573.9507 -7661.1274 -7661.1274 337.3825 337.3825 23996.793 23996.793 982.34897 982.34897 13000 -7576.0586 -7576.0586 -7664.3163 -7664.3163 341.56658 341.56658 24040.011 24040.011 -3038.4839 -3038.4839 Loop time of 35.5875 on 1 procs for 1000 steps with 2000 atoms Performance: 2.428 ns/day, 9.885 hours/ns, 28.100 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.309 | 35.309 | 35.309 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075157 | 0.075157 | 0.075157 | 0.0 | 0.21 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18542 | 0.18542 | 0.18542 | 0.0 | 0.52 Other | | 0.01775 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974922 ave 974922 max 974922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974922 Ave neighs/atom = 487.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.151415921581, Press = 1.00012148659887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7576.0586 -7576.0586 -7664.3163 -7664.3163 341.56658 341.56658 24040.011 24040.011 -3038.4839 -3038.4839 14000 -7575.1081 -7575.1081 -7661.8754 -7661.8754 335.79841 335.79841 24030.637 24030.637 -1936.8435 -1936.8435 Loop time of 35.9 on 1 procs for 1000 steps with 2000 atoms Performance: 2.407 ns/day, 9.972 hours/ns, 27.855 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.549 | 35.549 | 35.549 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10298 | 0.10298 | 0.10298 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21733 | 0.21733 | 0.21733 | 0.0 | 0.61 Other | | 0.03093 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971576 ave 971576 max 971576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971576 Ave neighs/atom = 485.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.361437329387, Press = -8.40710145922311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7575.1081 -7575.1081 -7661.8754 -7661.8754 335.79841 335.79841 24030.637 24030.637 -1936.8435 -1936.8435 15000 -7580.675 -7580.675 -7665.2077 -7665.2077 327.15021 327.15021 23993.527 23993.527 311.48624 311.48624 Loop time of 37.3983 on 1 procs for 1000 steps with 2000 atoms Performance: 2.310 ns/day, 10.388 hours/ns, 26.739 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.089 | 37.089 | 37.089 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08284 | 0.08284 | 0.08284 | 0.0 | 0.22 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1922 | 0.1922 | 0.1922 | 0.0 | 0.51 Other | | 0.03434 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971948 ave 971948 max 971948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971948 Ave neighs/atom = 485.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.36885974987, Press = -10.4455903585926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7580.675 -7580.675 -7665.2077 -7665.2077 327.15021 327.15021 23993.527 23993.527 311.48624 311.48624 16000 -7573.5242 -7573.5242 -7660.3378 -7660.3378 335.97729 335.97729 23976.705 23976.705 2657.1802 2657.1802 Loop time of 37.7664 on 1 procs for 1000 steps with 2000 atoms Performance: 2.288 ns/day, 10.491 hours/ns, 26.479 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.5 | 37.5 | 37.5 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097621 | 0.097621 | 0.097621 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15127 | 0.15127 | 0.15127 | 0.0 | 0.40 Other | | 0.01741 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975250 ave 975250 max 975250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975250 Ave neighs/atom = 487.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.23099470801, Press = -4.97000070705602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7573.5242 -7573.5242 -7660.3378 -7660.3378 335.97729 335.97729 23976.705 23976.705 2657.1802 2657.1802 17000 -7577.0428 -7577.0428 -7662.974 -7662.974 332.56245 332.56245 23985.663 23985.663 1376.5626 1376.5626 Loop time of 35.4659 on 1 procs for 1000 steps with 2000 atoms Performance: 2.436 ns/day, 9.852 hours/ns, 28.196 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.198 | 35.198 | 35.198 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069114 | 0.069114 | 0.069114 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.18114 | 0.18114 | 0.18114 | 0.0 | 0.51 Other | | 0.01745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976056 ave 976056 max 976056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976056 Ave neighs/atom = 488.028 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.30102709936, Press = -0.166138626646704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7577.0428 -7577.0428 -7662.974 -7662.974 332.56245 332.56245 23985.663 23985.663 1376.5626 1376.5626 18000 -7572.3808 -7572.3808 -7658.4024 -7658.4024 332.91239 332.91239 24013.861 24013.861 -70.12205 -70.12205 Loop time of 34.7617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.485 ns/day, 9.656 hours/ns, 28.767 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.498 | 34.498 | 34.498 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10214 | 0.10214 | 0.10214 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14432 | 0.14432 | 0.14432 | 0.0 | 0.42 Other | | 0.01745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975692 ave 975692 max 975692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975692 Ave neighs/atom = 487.846 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.568117269471, Press = -0.891154013954769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7572.3808 -7572.3808 -7658.4024 -7658.4024 332.91239 332.91239 24013.861 24013.861 -70.12205 -70.12205 19000 -7577.7429 -7577.7429 -7663.8669 -7663.8669 333.30874 333.30874 24020.441 24020.441 -1467.9854 -1467.9854 Loop time of 32.7603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.637 ns/day, 9.100 hours/ns, 30.525 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.491 | 32.491 | 32.491 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10883 | 0.10883 | 0.10883 | 0.0 | 0.33 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.12502 | 0.12502 | 0.12502 | 0.0 | 0.38 Other | | 0.0353 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972922 ave 972922 max 972922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972922 Ave neighs/atom = 486.461 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769968601422, Press = -2.50923342732649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7577.7429 -7577.7429 -7663.8669 -7663.8669 333.30874 333.30874 24020.441 24020.441 -1467.9854 -1467.9854 20000 -7578.6779 -7578.6779 -7663.9818 -7663.9818 330.13491 330.13491 24014.382 24014.382 -984.02905 -984.02905 Loop time of 30.8893 on 1 procs for 1000 steps with 2000 atoms Performance: 2.797 ns/day, 8.580 hours/ns, 32.374 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.651 | 30.651 | 30.651 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089896 | 0.089896 | 0.089896 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13091 | 0.13091 | 0.13091 | 0.0 | 0.42 Other | | 0.01731 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972486 ave 972486 max 972486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972486 Ave neighs/atom = 486.243 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810913897607, Press = -6.21816804926294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7578.6779 -7578.6779 -7663.9818 -7663.9818 330.13491 330.13491 24014.382 24014.382 -984.02905 -984.02905 21000 -7575.3034 -7575.3034 -7661.4894 -7661.4894 333.54872 333.54872 23977.626 23977.626 2309.757 2309.757 Loop time of 32.9795 on 1 procs for 1000 steps with 2000 atoms Performance: 2.620 ns/day, 9.161 hours/ns, 30.322 timesteps/s 78.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.668 | 32.668 | 32.668 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094714 | 0.094714 | 0.094714 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19971 | 0.19971 | 0.19971 | 0.0 | 0.61 Other | | 0.01737 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973050 ave 973050 max 973050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973050 Ave neighs/atom = 486.525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.671724714387, Press = -8.79432825337849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7575.3034 -7575.3034 -7661.4894 -7661.4894 333.54872 333.54872 23977.626 23977.626 2309.757 2309.757 22000 -7578.1576 -7578.1576 -7666.248 -7666.248 340.91901 340.91901 23959.188 23959.188 3221.4878 3221.4878 Loop time of 37.7652 on 1 procs for 1000 steps with 2000 atoms Performance: 2.288 ns/day, 10.490 hours/ns, 26.479 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.505 | 37.505 | 37.505 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068024 | 0.068024 | 0.068024 | 0.0 | 0.18 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.1756 | 0.1756 | 0.1756 | 0.0 | 0.46 Other | | 0.01702 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975854 ave 975854 max 975854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975854 Ave neighs/atom = 487.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.585685986947, Press = -1.46956751956553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7578.1576 -7578.1576 -7666.248 -7666.248 340.91901 340.91901 23959.188 23959.188 3221.4878 3221.4878 23000 -7574.4153 -7574.4153 -7659.5244 -7659.5244 329.381 329.381 23993.095 23993.095 1400.3644 1400.3644 Loop time of 33.4687 on 1 procs for 1000 steps with 2000 atoms Performance: 2.582 ns/day, 9.297 hours/ns, 29.879 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.229 | 33.229 | 33.229 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080559 | 0.080559 | 0.080559 | 0.0 | 0.24 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.40 Other | | 0.02508 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 977400 ave 977400 max 977400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 977400 Ave neighs/atom = 488.7 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.433117005692, Press = 1.7489856962598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7574.4153 -7574.4153 -7659.5244 -7659.5244 329.381 329.381 23993.095 23993.095 1400.3644 1400.3644 24000 -7576.3527 -7576.3527 -7663.7193 -7663.7193 338.11795 338.11795 24024.194 24024.194 -1667.3023 -1667.3023 Loop time of 35.6103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.426 ns/day, 9.892 hours/ns, 28.082 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.335 | 35.335 | 35.335 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089671 | 0.089671 | 0.089671 | 0.0 | 0.25 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.16852 | 0.16852 | 0.16852 | 0.0 | 0.47 Other | | 0.01723 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974744 ave 974744 max 974744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974744 Ave neighs/atom = 487.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.424079382854, Press = 1.65334612409167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7576.3527 -7576.3527 -7663.7193 -7663.7193 338.11795 338.11795 24024.194 24024.194 -1667.3023 -1667.3023 25000 -7576.0345 -7576.0345 -7661.0219 -7661.0219 328.91007 328.91007 24040.579 24040.579 -2697.3421 -2697.3421 Loop time of 34.0485 on 1 procs for 1000 steps with 2000 atoms Performance: 2.538 ns/day, 9.458 hours/ns, 29.370 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.755 | 33.755 | 33.755 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12696 | 0.12696 | 0.12696 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14875 | 0.14875 | 0.14875 | 0.0 | 0.44 Other | | 0.01744 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971638 ave 971638 max 971638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971638 Ave neighs/atom = 485.819 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.591075194761, Press = -1.74756715223751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7576.0345 -7576.0345 -7661.0219 -7661.0219 328.91007 328.91007 24040.579 24040.579 -2697.3421 -2697.3421 26000 -7571.2801 -7571.2801 -7659.639 -7659.639 341.95815 341.95815 24023.381 24023.381 -906.54763 -906.54763 Loop time of 37.5028 on 1 procs for 1000 steps with 2000 atoms Performance: 2.304 ns/day, 10.417 hours/ns, 26.665 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.203 | 37.203 | 37.203 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13828 | 0.13828 | 0.13828 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14388 | 0.14388 | 0.14388 | 0.0 | 0.38 Other | | 0.0181 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971118 ave 971118 max 971118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971118 Ave neighs/atom = 485.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.67382337006, Press = -4.11544575265888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7571.2801 -7571.2801 -7659.639 -7659.639 341.95815 341.95815 24023.381 24023.381 -906.54763 -906.54763 27000 -7575.553 -7575.553 -7662.8903 -7662.8903 338.00424 338.00424 23988.504 23988.504 1318.445 1318.445 Loop time of 32.6618 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.073 hours/ns, 30.617 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.429 | 32.429 | 32.429 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070637 | 0.070637 | 0.070637 | 0.0 | 0.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14493 | 0.14493 | 0.14493 | 0.0 | 0.44 Other | | 0.01738 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972662 ave 972662 max 972662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972662 Ave neighs/atom = 486.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.822424394211, Press = -3.47278572181309 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7575.553 -7575.553 -7662.8903 -7662.8903 338.00424 338.00424 23988.504 23988.504 1318.445 1318.445 28000 -7575.4033 -7575.4033 -7661.9518 -7661.9518 334.95175 334.95175 23984.59 23984.59 1691.6901 1691.6901 Loop time of 36.8325 on 1 procs for 1000 steps with 2000 atoms Performance: 2.346 ns/day, 10.231 hours/ns, 27.150 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.534 | 36.534 | 36.534 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069172 | 0.069172 | 0.069172 | 0.0 | 0.19 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.21182 | 0.21182 | 0.21182 | 0.0 | 0.58 Other | | 0.01707 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974974 ave 974974 max 974974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974974 Ave neighs/atom = 487.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856914649755, Press = -0.571074848326842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7575.4033 -7575.4033 -7661.9518 -7661.9518 334.95175 334.95175 23984.59 23984.59 1691.6901 1691.6901 29000 -7578.4665 -7578.4665 -7662.7843 -7662.7843 326.31867 326.31867 24003.315 24003.315 79.406633 79.406633 Loop time of 38.2103 on 1 procs for 1000 steps with 2000 atoms Performance: 2.261 ns/day, 10.614 hours/ns, 26.171 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.828 | 37.828 | 37.828 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12701 | 0.12701 | 0.12701 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22458 | 0.22458 | 0.22458 | 0.0 | 0.59 Other | | 0.03052 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975344 ave 975344 max 975344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975344 Ave neighs/atom = 487.672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.861525191883, Press = 0.0419204286782999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7578.4665 -7578.4665 -7662.7843 -7662.7843 326.31867 326.31867 24003.315 24003.315 79.406633 79.406633 30000 -7575.887 -7575.887 -7659.5812 -7659.5812 323.90517 323.90517 24025.941 24025.941 -1280.6167 -1280.6167 Loop time of 35.4803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.435 ns/day, 9.856 hours/ns, 28.185 timesteps/s 73.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.158 | 35.158 | 35.158 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11373 | 0.11373 | 0.11373 | 0.0 | 0.32 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.19089 | 0.19089 | 0.19089 | 0.0 | 0.54 Other | | 0.01735 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974838 ave 974838 max 974838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974838 Ave neighs/atom = 487.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804348780201, Press = -0.947272782841227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7575.887 -7575.887 -7659.5812 -7659.5812 323.90517 323.90517 24025.941 24025.941 -1280.6167 -1280.6167 31000 -7575.8111 -7575.8111 -7661.9985 -7661.9985 333.55417 333.55417 24034.12 24034.12 -2287.2993 -2287.2993 Loop time of 32.9454 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.151 hours/ns, 30.353 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.689 | 32.689 | 32.689 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096118 | 0.096118 | 0.096118 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14249 | 0.14249 | 0.14249 | 0.0 | 0.43 Other | | 0.01726 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 972226 ave 972226 max 972226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 972226 Ave neighs/atom = 486.113 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.790857171767, Press = -3.23472778066293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7575.8111 -7575.8111 -7661.9985 -7661.9985 333.55417 333.55417 24034.12 24034.12 -2287.2993 -2287.2993 32000 -7578.31 -7578.31 -7664.1306 -7664.1306 332.13456 332.13456 24004.061 24004.061 -126.85856 -126.85856 Loop time of 42.7496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.021 ns/day, 11.875 hours/ns, 23.392 timesteps/s 60.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.428 | 42.428 | 42.428 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12315 | 0.12315 | 0.12315 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16044 | 0.16044 | 0.16044 | 0.0 | 0.38 Other | | 0.03842 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971938 ave 971938 max 971938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971938 Ave neighs/atom = 485.969 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.896031952838, Press = -6.00933049405123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7578.31 -7578.31 -7664.1306 -7664.1306 332.13456 332.13456 24004.061 24004.061 -126.85856 -126.85856 33000 -7573.7303 -7573.7303 -7660.1315 -7660.1315 334.38147 334.38147 23970.544 23970.544 3254.3407 3254.3407 Loop time of 38.7699 on 1 procs for 1000 steps with 2000 atoms Performance: 2.229 ns/day, 10.769 hours/ns, 25.793 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.51 | 38.51 | 38.51 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069357 | 0.069357 | 0.069357 | 0.0 | 0.18 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.17324 | 0.17324 | 0.17324 | 0.0 | 0.45 Other | | 0.01749 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974376 ave 974376 max 974376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974376 Ave neighs/atom = 487.188 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.883180763448, Press = -2.26047512131523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7573.7303 -7573.7303 -7660.1315 -7660.1315 334.38147 334.38147 23970.544 23970.544 3254.3407 3254.3407 34000 -7581.9722 -7581.9722 -7664.2161 -7664.2161 318.29238 318.29238 23973.175 23973.175 2139.4094 2139.4094 Loop time of 35.8534 on 1 procs for 1000 steps with 2000 atoms Performance: 2.410 ns/day, 9.959 hours/ns, 27.891 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.532 | 35.532 | 35.532 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085874 | 0.085874 | 0.085874 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21816 | 0.21816 | 0.21816 | 0.0 | 0.61 Other | | 0.01745 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 976320 ave 976320 max 976320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976320 Ave neighs/atom = 488.16 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816167881521, Press = 0.481844146720074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7581.9722 -7581.9722 -7664.2161 -7664.2161 318.29238 318.29238 23973.175 23973.175 2139.4094 2139.4094 35000 -7573.8707 -7573.8707 -7659.209 -7659.209 330.26782 330.26782 24016.322 24016.322 -313.32369 -313.32369 Loop time of 30.4855 on 1 procs for 1000 steps with 2000 atoms Performance: 2.834 ns/day, 8.468 hours/ns, 32.802 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.255 | 30.255 | 30.255 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096247 | 0.096247 | 0.096247 | 0.0 | 0.32 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1169 | 0.1169 | 0.1169 | 0.0 | 0.38 Other | | 0.01733 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975974 ave 975974 max 975974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975974 Ave neighs/atom = 487.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.783366955063, Press = 0.182309326320044 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7573.8707 -7573.8707 -7659.209 -7659.209 330.26782 330.26782 24016.322 24016.322 -313.32369 -313.32369 36000 -7575.5454 -7575.5454 -7662.9284 -7662.9284 338.18133 338.18133 24036.562 24036.562 -2492.6378 -2492.6378 Loop time of 32.86 on 1 procs for 1000 steps with 2000 atoms Performance: 2.629 ns/day, 9.128 hours/ns, 30.432 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.59 | 32.59 | 32.59 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095329 | 0.095329 | 0.095329 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15693 | 0.15693 | 0.15693 | 0.0 | 0.48 Other | | 0.01734 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973004 ave 973004 max 973004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973004 Ave neighs/atom = 486.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.772381448066, Press = -0.482685896312932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7575.5454 -7575.5454 -7662.9284 -7662.9284 338.18133 338.18133 24036.562 24036.562 -2492.6378 -2492.6378 37000 -7572.4825 -7572.4825 -7660.2505 -7660.2505 339.67093 339.67093 24044.382 24044.382 -2780.9986 -2780.9986 Loop time of 30.859 on 1 procs for 1000 steps with 2000 atoms Performance: 2.800 ns/day, 8.572 hours/ns, 32.405 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.595 | 30.595 | 30.595 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082296 | 0.082296 | 0.082296 | 0.0 | 0.27 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16409 | 0.16409 | 0.16409 | 0.0 | 0.53 Other | | 0.01766 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971742 ave 971742 max 971742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971742 Ave neighs/atom = 485.871 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.958382447115, Press = -3.91602778468175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7572.4825 -7572.4825 -7660.2505 -7660.2505 339.67093 339.67093 24044.382 24044.382 -2780.9986 -2780.9986 38000 -7574.9699 -7574.9699 -7661.0832 -7661.0832 333.26759 333.26759 23990.585 23990.585 1437.7058 1437.7058 Loop time of 38.5246 on 1 procs for 1000 steps with 2000 atoms Performance: 2.243 ns/day, 10.701 hours/ns, 25.957 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.276 | 38.276 | 38.276 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10433 | 0.10433 | 0.10433 | 0.0 | 0.27 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12611 | 0.12611 | 0.12611 | 0.0 | 0.33 Other | | 0.01827 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 970468 ave 970468 max 970468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 970468 Ave neighs/atom = 485.234 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.94743384498, Press = -3.60722078196528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7574.9699 -7574.9699 -7661.0832 -7661.0832 333.26759 333.26759 23990.585 23990.585 1437.7058 1437.7058 39000 -7575.27 -7575.27 -7662.6406 -7662.6406 338.13334 338.13334 23992.873 23992.873 1066.9462 1066.9462 Loop time of 31.7752 on 1 procs for 1000 steps with 2000 atoms Performance: 2.719 ns/day, 8.826 hours/ns, 31.471 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.464 | 31.464 | 31.464 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1097 | 0.1097 | 0.1097 | 0.0 | 0.35 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.17039 | 0.17039 | 0.17039 | 0.0 | 0.54 Other | | 0.03059 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975494 ave 975494 max 975494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975494 Ave neighs/atom = 487.747 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.927040118772, Press = -0.87671421239135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7575.27 -7575.27 -7662.6406 -7662.6406 338.13334 338.13334 23992.873 23992.873 1066.9462 1066.9462 40000 -7576.6088 -7576.6088 -7663.926 -7663.926 337.92676 337.92676 23993.046 23993.046 789.38303 789.38303 Loop time of 28.8934 on 1 procs for 1000 steps with 2000 atoms Performance: 2.990 ns/day, 8.026 hours/ns, 34.610 timesteps/s 89.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.667 | 28.667 | 28.667 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068615 | 0.068615 | 0.068615 | 0.0 | 0.24 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.14123 | 0.14123 | 0.14123 | 0.0 | 0.49 Other | | 0.01697 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975246 ave 975246 max 975246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975246 Ave neighs/atom = 487.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838987536224, Press = -0.00393040647509321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7576.6088 -7576.6088 -7663.926 -7663.926 337.92676 337.92676 23993.046 23993.046 789.38303 789.38303 41000 -7578.4207 -7578.4207 -7663.9334 -7663.9334 330.94301 330.94301 24009.271 24009.271 -691.11784 -691.11784 Loop time of 32.5134 on 1 procs for 1000 steps with 2000 atoms Performance: 2.657 ns/day, 9.032 hours/ns, 30.757 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.252 | 32.252 | 32.252 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082582 | 0.082582 | 0.082582 | 0.0 | 0.25 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.16131 | 0.16131 | 0.16131 | 0.0 | 0.50 Other | | 0.01755 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 974580 ave 974580 max 974580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 974580 Ave neighs/atom = 487.29 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.815295423447, Press = 0.108404657930697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7578.4207 -7578.4207 -7663.9334 -7663.9334 330.94301 330.94301 24009.271 24009.271 -691.11784 -691.11784 42000 -7575.4611 -7575.4611 -7660.4528 -7660.4528 328.92664 328.92664 24046.11 24046.11 -3001.162 -3001.162 Loop time of 35.1288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.460 ns/day, 9.758 hours/ns, 28.467 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.811 | 34.811 | 34.811 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096252 | 0.096252 | 0.096252 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.20387 | 0.20387 | 0.20387 | 0.0 | 0.58 Other | | 0.01763 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973592 ave 973592 max 973592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973592 Ave neighs/atom = 486.796 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.771643577742, Press = -0.921479423906286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7575.4611 -7575.4611 -7660.4528 -7660.4528 328.92664 328.92664 24046.11 24046.11 -3001.162 -3001.162 43000 -7574.6984 -7574.6984 -7658.2193 -7658.2193 323.23461 323.23461 24036.665 24036.665 -1930.1005 -1930.1005 Loop time of 33.9141 on 1 procs for 1000 steps with 2000 atoms Performance: 2.548 ns/day, 9.421 hours/ns, 29.486 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.624 | 33.624 | 33.624 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12917 | 0.12917 | 0.12917 | 0.0 | 0.38 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.14382 | 0.14382 | 0.14382 | 0.0 | 0.42 Other | | 0.01727 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971378 ave 971378 max 971378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971378 Ave neighs/atom = 485.689 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.871737733402, Press = -3.33216827431242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7574.6984 -7574.6984 -7658.2193 -7658.2193 323.23461 323.23461 24036.665 24036.665 -1930.1005 -1930.1005 44000 -7577.5312 -7577.5312 -7663.3392 -7663.3392 332.08567 332.08567 23978.229 23978.229 2011.3454 2011.3454 Loop time of 34.0937 on 1 procs for 1000 steps with 2000 atoms Performance: 2.534 ns/day, 9.470 hours/ns, 29.331 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.791 | 33.791 | 33.791 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092507 | 0.092507 | 0.092507 | 0.0 | 0.27 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.19216 | 0.19216 | 0.19216 | 0.0 | 0.56 Other | | 0.01754 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 971348 ave 971348 max 971348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 971348 Ave neighs/atom = 485.674 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.894170245425, Press = -2.48558441189218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7577.5312 -7577.5312 -7663.3392 -7663.3392 332.08567 332.08567 23978.229 23978.229 2011.3454 2011.3454 45000 -7575.1004 -7575.1004 -7663.2671 -7663.2671 341.21422 341.21422 23983.452 23983.452 1664.6811 1664.6811 Loop time of 33.5059 on 1 procs for 1000 steps with 2000 atoms Performance: 2.579 ns/day, 9.307 hours/ns, 29.845 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.258 | 33.258 | 33.258 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083747 | 0.083747 | 0.083747 | 0.0 | 0.25 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.14619 | 0.14619 | 0.14619 | 0.0 | 0.44 Other | | 0.01769 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975960 ave 975960 max 975960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975960 Ave neighs/atom = 487.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897557809293, Press = -0.490942677198284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7575.1004 -7575.1004 -7663.2671 -7663.2671 341.21422 341.21422 23983.452 23983.452 1664.6811 1664.6811 46000 -7571.6498 -7571.6498 -7659.2245 -7659.2245 338.92298 338.92298 24011.18 24011.18 84.291687 84.291687 Loop time of 37.2394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.320 ns/day, 10.344 hours/ns, 26.853 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.948 | 36.948 | 36.948 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10793 | 0.10793 | 0.10793 | 0.0 | 0.29 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.15412 | 0.15412 | 0.15412 | 0.0 | 0.41 Other | | 0.0295 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 975504 ave 975504 max 975504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 975504 Ave neighs/atom = 487.752 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933072129648, Press = 0.497494370426921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.427 | 7.427 | 7.427 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7571.6498 -7571.6498 -7659.2245 -7659.2245 338.92298 338.92298 24011.18 24011.18 84.291687 84.291687 47000 -7577.1185 -7577.1185 -7661.2452 -7661.2452 325.57895 325.57895 24023.807 24023.807 -1401.7886 -1401.7886 Loop time of 32.2847 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.968 hours/ns, 30.974 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.001 | 32.001 | 32.001 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094328 | 0.094328 | 0.094328 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17256 | 0.17256 | 0.17256 | 0.0 | 0.53 Other | | 0.01727 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8745 ave 8745 max 8745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 973420 ave 973420 max 973420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 973420 Ave neighs/atom = 486.71 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 24006.0273900879 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0