# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.246869719028479*${_u_distance} variable latticeconst_converted equal 5.246869719028479*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24686971902848 Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4687 52.4687 52.4687) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000351906 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Truncated_Nguyen_2005_Ar__MO_398194508715_001 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144444.444190373 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(1*1*${_u_distance}) variable V0_metal equal 144444.444190373/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144444.444190373*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144444.444190373 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.4 | 15.4 | 15.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -187.30538 -187.30538 -349.17616 -349.17616 313.15 313.15 144444.44 144444.44 1196.9795 1196.9795 1000 -38.63707 -38.63707 -189.486 -189.486 291.82749 291.82749 202187.68 202187.68 2043.6337 2043.6337 Loop time of 98.1157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.881 ns/day, 27.254 hours/ns, 10.192 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.641 | 95.641 | 95.641 | 0.0 | 97.48 Neigh | 1.7629 | 1.7629 | 1.7629 | 0.0 | 1.80 Comm | 0.24468 | 0.24468 | 0.24468 | 0.0 | 0.25 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.42516 | 0.42516 | 0.42516 | 0.0 | 0.43 Other | | 0.04233 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12113 ave 12113 max 12113 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: 1.71658e+06 ave 1.71658e+06 max 1.71658e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1716582 Ave neighs/atom = 429.146 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -38.63707 -38.63707 -189.486 -189.486 291.82749 291.82749 202187.68 202187.68 2043.6337 2043.6337 2000 19.541003 19.541003 -143.27164 -143.27164 314.9721 314.9721 269000.69 269000.69 979.83335 979.83335 Loop time of 71.9443 on 1 procs for 1000 steps with 4000 atoms Performance: 1.201 ns/day, 19.985 hours/ns, 13.900 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.687 | 69.687 | 69.687 | 0.0 | 96.86 Neigh | 1.7377 | 1.7377 | 1.7377 | 0.0 | 2.42 Comm | 0.21985 | 0.21985 | 0.21985 | 0.0 | 0.31 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.27857 | 0.27857 | 0.27857 | 0.0 | 0.39 Other | | 0.02121 | | | 0.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10686 ave 10686 max 10686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.29807e+06 ave 1.29807e+06 max 1.29807e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1298068 Ave neighs/atom = 324.517 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 19.541003 19.541003 -143.27164 -143.27164 314.9721 314.9721 269000.69 269000.69 979.83335 979.83335 3000 44.922949 44.922949 -115.7135 -115.7135 310.76211 310.76211 332611.72 332611.72 634.38219 634.38219 Loop time of 54.3645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.589 ns/day, 15.101 hours/ns, 18.394 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.504 | 52.504 | 52.504 | 0.0 | 96.58 Neigh | 1.25 | 1.25 | 1.25 | 0.0 | 2.30 Comm | 0.16619 | 0.16619 | 0.16619 | 0.0 | 0.31 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.38404 | 0.38404 | 0.38404 | 0.0 | 0.71 Other | | 0.06042 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9651 ave 9651 max 9651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.04618e+06 ave 1.04618e+06 max 1.04618e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1046180 Ave neighs/atom = 261.545 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 44.922949 44.922949 -115.7135 -115.7135 310.76211 310.76211 332611.72 332611.72 634.38219 634.38219 4000 63.593509 63.593509 -96.427006 -96.427006 309.57054 309.57054 402662.12 402662.12 434.4842 434.4842 Loop time of 44.9638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.922 ns/day, 12.490 hours/ns, 22.240 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.372 | 43.372 | 43.372 | 0.0 | 96.46 Neigh | 0.9856 | 0.9856 | 0.9856 | 0.0 | 2.19 Comm | 0.18197 | 0.18197 | 0.18197 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36466 | 0.36466 | 0.36466 | 0.0 | 0.81 Other | | 0.05996 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8810 ave 8810 max 8810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 862906 ave 862906 max 862906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 862906 Ave neighs/atom = 215.726 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 63.593509 63.593509 -96.427006 -96.427006 309.57054 309.57054 402662.12 402662.12 434.4842 434.4842 5000 82.362998 82.362998 -81.37353 -81.37353 316.75942 316.75942 480617.34 480617.34 363.40743 363.40743 Loop time of 34.7319 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.648 hours/ns, 28.792 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.588 | 33.588 | 33.588 | 0.0 | 96.71 Neigh | 0.66368 | 0.66368 | 0.66368 | 0.0 | 1.91 Comm | 0.076433 | 0.076433 | 0.076433 | 0.0 | 0.22 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36404 | 0.36404 | 0.36404 | 0.0 | 1.05 Other | | 0.03936 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8154 ave 8154 max 8154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 728416 ave 728416 max 728416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 728416 Ave neighs/atom = 182.104 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.633740576916, Press = 369.744089784011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 82.362998 82.362998 -81.37353 -81.37353 316.75942 316.75942 480617.34 480617.34 363.40743 363.40743 6000 95.831269 95.831269 -67.673089 -67.673089 316.31027 316.31027 571543.92 571543.92 305.80732 305.80732 Loop time of 27.0596 on 1 procs for 1000 steps with 4000 atoms Performance: 3.193 ns/day, 7.517 hours/ns, 36.955 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.12 | 26.12 | 26.12 | 0.0 | 96.53 Neigh | 0.56922 | 0.56922 | 0.56922 | 0.0 | 2.10 Comm | 0.073272 | 0.073272 | 0.073272 | 0.0 | 0.27 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25858 | 0.25858 | 0.25858 | 0.0 | 0.96 Other | | 0.03898 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7496 ave 7496 max 7496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 609552 ave 609552 max 609552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 609552 Ave neighs/atom = 152.388 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.230723090384, Press = 326.98327007172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 95.831269 95.831269 -67.673089 -67.673089 316.31027 316.31027 571543.92 571543.92 305.80732 305.80732 7000 105.72368 105.72368 -57.244758 -57.244758 315.27349 315.27349 676638.37 676638.37 249.36704 249.36704 Loop time of 23.1009 on 1 procs for 1000 steps with 4000 atoms Performance: 3.740 ns/day, 6.417 hours/ns, 43.288 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.042 | 22.042 | 22.042 | 0.0 | 95.41 Neigh | 0.61908 | 0.61908 | 0.61908 | 0.0 | 2.68 Comm | 0.10972 | 0.10972 | 0.10972 | 0.0 | 0.47 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3119 | 0.3119 | 0.3119 | 0.0 | 1.35 Other | | 0.01859 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6946 ave 6946 max 6946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 515642 ave 515642 max 515642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 515642 Ave neighs/atom = 128.911 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.273808558882, Press = 296.734944603727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 105.72368 105.72368 -57.244758 -57.244758 315.27349 315.27349 676638.37 676638.37 249.36704 249.36704 8000 114.1677 114.1677 -48.91766 -48.91766 315.49969 315.49969 799881.78 799881.78 204.68543 204.68543 Loop time of 18.6814 on 1 procs for 1000 steps with 4000 atoms Performance: 4.625 ns/day, 5.189 hours/ns, 53.529 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.701 | 17.701 | 17.701 | 0.0 | 94.75 Neigh | 0.46161 | 0.46161 | 0.46161 | 0.0 | 2.47 Comm | 0.10631 | 0.10631 | 0.10631 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35403 | 0.35403 | 0.35403 | 0.0 | 1.90 Other | | 0.05821 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6397 ave 6397 max 6397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 433802 ave 433802 max 433802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 433802 Ave neighs/atom = 108.451 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.082586504224, Press = 272.33730645426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 114.1677 114.1677 -48.91766 -48.91766 315.49969 315.49969 799881.78 799881.78 204.68543 204.68543 9000 122.44146 122.44146 -41.440235 -41.440235 317.04025 317.04025 944292.98 944292.98 178.56825 178.56825 Loop time of 16.1097 on 1 procs for 1000 steps with 4000 atoms Performance: 5.363 ns/day, 4.475 hours/ns, 62.074 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.174 | 15.174 | 15.174 | 0.0 | 94.19 Neigh | 0.50201 | 0.50201 | 0.50201 | 0.0 | 3.12 Comm | 0.10343 | 0.10343 | 0.10343 | 0.0 | 0.64 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29229 | 0.29229 | 0.29229 | 0.0 | 1.81 Other | | 0.03802 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5956 ave 5956 max 5956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 367474 ave 367474 max 367474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 367474 Ave neighs/atom = 91.8685 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.100939515878, Press = 251.411031731267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 122.44146 122.44146 -41.440235 -41.440235 317.04025 317.04025 944292.98 944292.98 178.56825 178.56825 10000 125.82724 125.82724 -36.747112 -36.747112 314.51111 314.51111 1114117.9 1114117.9 142.32076 142.32076 Loop time of 11.2233 on 1 procs for 1000 steps with 4000 atoms Performance: 7.698 ns/day, 3.118 hours/ns, 89.100 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.605 | 10.605 | 10.605 | 0.0 | 94.49 Neigh | 0.29937 | 0.29937 | 0.29937 | 0.0 | 2.67 Comm | 0.053612 | 0.053612 | 0.053612 | 0.0 | 0.48 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.24731 | 0.24731 | 0.24731 | 0.0 | 2.20 Other | | 0.0177 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5533 ave 5533 max 5533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314306 ave 314306 max 314306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314306 Ave neighs/atom = 78.5765 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.143850176269, Press = 233.106082483699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 125.82724 125.82724 -36.747112 -36.747112 314.51111 314.51111 1114117.9 1114117.9 142.32076 142.32076 11000 132.73817 132.73817 -30.507133 -30.507133 315.80911 315.80911 1313266.5 1313266.5 125.22995 125.22995 Loop time of 12.8542 on 1 procs for 1000 steps with 4000 atoms Performance: 6.722 ns/day, 3.571 hours/ns, 77.796 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.053 | 12.053 | 12.053 | 0.0 | 93.76 Neigh | 0.36645 | 0.36645 | 0.36645 | 0.0 | 2.85 Comm | 0.058083 | 0.058083 | 0.058083 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.35946 | 0.35946 | 0.35946 | 0.0 | 2.80 Other | | 0.01748 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5168 ave 5168 max 5168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 266660 ave 266660 max 266660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 266660 Ave neighs/atom = 66.665 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.327576468036, Press = 216.844037501934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 132.73817 132.73817 -30.507133 -30.507133 315.80911 315.80911 1313266.5 1313266.5 125.22995 125.22995 12000 136.39563 136.39563 -26.363091 -26.363091 314.86779 314.86779 1546771.7 1546771.7 107.25896 107.25896 Loop time of 11.8683 on 1 procs for 1000 steps with 4000 atoms Performance: 7.280 ns/day, 3.297 hours/ns, 84.258 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.037 | 11.037 | 11.037 | 0.0 | 93.00 Neigh | 0.36914 | 0.36914 | 0.36914 | 0.0 | 3.11 Comm | 0.11616 | 0.11616 | 0.11616 | 0.0 | 0.98 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28843 | 0.28843 | 0.28843 | 0.0 | 2.43 Other | | 0.05718 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4862 ave 4862 max 4862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225436 ave 225436 max 225436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225436 Ave neighs/atom = 56.359 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.283069363646, Press = 202.305890962838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 136.39563 136.39563 -26.363091 -26.363091 314.86779 314.86779 1546771.7 1546771.7 107.25896 107.25896 13000 140.51134 140.51134 -21.83654 -21.83654 314.07298 314.07298 1820940.9 1820940.9 92.976143 92.976143 Loop time of 10.1173 on 1 procs for 1000 steps with 4000 atoms Performance: 8.540 ns/day, 2.810 hours/ns, 98.840 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3191 | 9.3191 | 9.3191 | 0.0 | 92.11 Neigh | 0.41072 | 0.41072 | 0.41072 | 0.0 | 4.06 Comm | 0.053685 | 0.053685 | 0.053685 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29692 | 0.29692 | 0.29692 | 0.0 | 2.93 Other | | 0.03691 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4553 ave 4553 max 4553 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 192910 ave 192910 max 192910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 192910 Ave neighs/atom = 48.2275 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099482186969, Press = 189.295158266343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 140.51134 140.51134 -21.83654 -21.83654 314.07298 314.07298 1820940.9 1820940.9 92.976143 92.976143 14000 142.48755 142.48755 -19.071094 -19.071094 312.54614 312.54614 2145258.6 2145258.6 77.694522 77.694522 Loop time of 8.21523 on 1 procs for 1000 steps with 4000 atoms Performance: 10.517 ns/day, 2.282 hours/ns, 121.725 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4161 | 7.4161 | 7.4161 | 0.0 | 90.27 Neigh | 0.37338 | 0.37338 | 0.37338 | 0.0 | 4.55 Comm | 0.072296 | 0.072296 | 0.072296 | 0.0 | 0.88 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.33678 | 0.33678 | 0.33678 | 0.0 | 4.10 Other | | 0.01664 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4281 ave 4281 max 4281 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 163570 ave 163570 max 163570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 163570 Ave neighs/atom = 40.8925 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.072608907365, Press = 177.623683691146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 142.48755 142.48755 -19.071094 -19.071094 312.54614 312.54614 2145258.6 2145258.6 77.694522 77.694522 15000 147.85533 147.85533 -15.755481 -15.755481 316.5162 316.5162 2529641 2529641 66.167532 66.167532 Loop time of 7.963 on 1 procs for 1000 steps with 4000 atoms Performance: 10.850 ns/day, 2.212 hours/ns, 125.581 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1305 | 7.1305 | 7.1305 | 0.0 | 89.55 Neigh | 0.3193 | 0.3193 | 0.3193 | 0.0 | 4.01 Comm | 0.090384 | 0.090384 | 0.090384 | 0.0 | 1.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38666 | 0.38666 | 0.38666 | 0.0 | 4.86 Other | | 0.03612 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4004 ave 4004 max 4004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 138184 ave 138184 max 138184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 138184 Ave neighs/atom = 34.546 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.034239127194, Press = 167.140347883473 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 147.85533 147.85533 -15.755481 -15.755481 316.5162 316.5162 2529641 2529641 66.167532 66.167532 16000 150.32492 150.32492 -13.688829 -13.688829 317.29571 317.29571 2977089.9 2977089.9 56.377899 56.377899 Loop time of 6.75816 on 1 procs for 1000 steps with 4000 atoms Performance: 12.785 ns/day, 1.877 hours/ns, 147.969 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0642 | 6.0642 | 6.0642 | 0.0 | 89.73 Neigh | 0.21146 | 0.21146 | 0.21146 | 0.0 | 3.13 Comm | 0.088549 | 0.088549 | 0.088549 | 0.0 | 1.31 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.35773 | 0.35773 | 0.35773 | 0.0 | 5.29 Other | | 0.03615 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3731 ave 3731 max 3731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118118 ave 118118 max 118118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118118 Ave neighs/atom = 29.5295 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965445056683, Press = 157.497395413039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 150.32492 150.32492 -13.688829 -13.688829 317.29571 317.29571 2977089.9 2977089.9 56.377899 56.377899 17000 150.76844 150.76844 -11.977552 -11.977552 314.84316 314.84316 3508475.3 3508475.3 47.590467 47.590467 Loop time of 5.95207 on 1 procs for 1000 steps with 4000 atoms Performance: 14.516 ns/day, 1.653 hours/ns, 168.009 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1026 | 5.1026 | 5.1026 | 0.0 | 85.73 Neigh | 0.31868 | 0.31868 | 0.31868 | 0.0 | 5.35 Comm | 0.047178 | 0.047178 | 0.047178 | 0.0 | 0.79 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.46763 | 0.46763 | 0.46763 | 0.0 | 7.86 Other | | 0.01594 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3460 ave 3460 max 3460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99716 ave 99716 max 99716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99716 Ave neighs/atom = 24.929 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.979721956291, Press = 148.772920260348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.45 | 15.45 | 15.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 150.76844 150.76844 -11.977552 -11.977552 314.84316 314.84316 3508475.3 3508475.3 47.590467 47.590467 18000 150.87501 150.87501 -10.377167 -10.377167 311.95326 311.95326 4132435.5 4132435.5 39.479199 39.479199 Loop time of 5.93797 on 1 procs for 1000 steps with 4000 atoms Performance: 14.550 ns/day, 1.649 hours/ns, 168.408 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1506 | 5.1506 | 5.1506 | 0.0 | 86.74 Neigh | 0.26033 | 0.26033 | 0.26033 | 0.0 | 4.38 Comm | 0.04565 | 0.04565 | 0.04565 | 0.0 | 0.77 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.40589 | 0.40589 | 0.40589 | 0.0 | 6.84 Other | | 0.07544 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3215 ave 3215 max 3215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 84856 ave 84856 max 84856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 84856 Ave neighs/atom = 21.214 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.990297869293, Press = 140.790648596216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 150.87501 150.87501 -10.377167 -10.377167 311.95326 311.95326 4132435.5 4132435.5 39.479199 39.479199 19000 152.0231 152.0231 -8.2934784 -8.2934784 310.1433 310.1433 4867616.5 4867616.5 34.238676 34.238676 Loop time of 4.8463 on 1 procs for 1000 steps with 4000 atoms Performance: 17.828 ns/day, 1.346 hours/ns, 206.343 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.2569 | 4.2569 | 4.2569 | 0.0 | 87.84 Neigh | 0.23385 | 0.23385 | 0.23385 | 0.0 | 4.83 Comm | 0.024297 | 0.024297 | 0.024297 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.3158 | 0.3158 | 0.3158 | 0.0 | 6.52 Other | | 0.01541 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3031 ave 3031 max 3031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72540 ave 72540 max 72540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72540 Ave neighs/atom = 18.135 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021189554789, Press = 133.483302033136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.48 | 15.48 | 15.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 152.0231 152.0231 -8.2934784 -8.2934784 310.1433 310.1433 4867616.5 4867616.5 34.238676 34.238676 20000 153.96951 153.96951 -6.8514838 -6.8514838 311.11912 311.11912 5726517.1 5726517.1 29.848667 29.848667 Loop time of 4.0675 on 1 procs for 1000 steps with 4000 atoms Performance: 21.242 ns/day, 1.130 hours/ns, 245.851 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4448 | 3.4448 | 3.4448 | 0.0 | 84.69 Neigh | 0.18862 | 0.18862 | 0.18862 | 0.0 | 4.64 Comm | 0.043045 | 0.043045 | 0.043045 | 0.0 | 1.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37586 | 0.37586 | 0.37586 | 0.0 | 9.24 Other | | 0.01515 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2821 ave 2821 max 2821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 61316 ave 61316 max 61316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 61316 Ave neighs/atom = 15.329 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.91410878957, Press = 126.75445622873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.48 | 15.48 | 15.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 153.96951 153.96951 -6.8514838 -6.8514838 311.11912 311.11912 5726517.1 5726517.1 29.848667 29.848667 21000 155.35804 155.35804 -6.0271352 -6.0271352 312.21057 312.21057 6737999.8 6737999.8 25.227979 25.227979 Loop time of 3.7461 on 1 procs for 1000 steps with 4000 atoms Performance: 23.064 ns/day, 1.041 hours/ns, 266.944 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.0473 | 3.0473 | 3.0473 | 0.0 | 81.35 Neigh | 0.16811 | 0.16811 | 0.16811 | 0.0 | 4.49 Comm | 0.04198 | 0.04198 | 0.04198 | 0.0 | 1.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.43331 | 0.43331 | 0.43331 | 0.0 | 11.57 Other | | 0.05533 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2683 ave 2683 max 2683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 52034 ave 52034 max 52034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 52034 Ave neighs/atom = 13.0085 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.852471723968, Press = 120.57113312548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.48 | 15.48 | 15.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 155.35804 155.35804 -6.0271352 -6.0271352 312.21057 312.21057 6737999.8 6737999.8 25.227979 25.227979 22000 159.57523 159.57523 -5.085226 -5.085226 318.54682 318.54682 7935178.9 7935178.9 22.047625 22.047625 Loop time of 3.64998 on 1 procs for 1000 steps with 4000 atoms Performance: 23.671 ns/day, 1.014 hours/ns, 273.974 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.013 | 3.013 | 3.013 | 0.0 | 82.55 Neigh | 0.22818 | 0.22818 | 0.22818 | 0.0 | 6.25 Comm | 0.080831 | 0.080831 | 0.080831 | 0.0 | 2.21 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31342 | 0.31342 | 0.31342 | 0.0 | 8.59 Other | | 0.01451 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2504 ave 2504 max 2504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 43940 ave 43940 max 43940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 43940 Ave neighs/atom = 10.985 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.935830140889, Press = 114.893299485404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.5 | 15.5 | 15.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 159.57523 159.57523 -5.085226 -5.085226 318.54682 318.54682 7935178.9 7935178.9 22.047625 22.047625 23000 152.0553 152.0553 -4.2660585 -4.2660585 302.41427 302.41427 9336050.4 9336050.4 17.662318 17.662318 Loop time of 2.85125 on 1 procs for 1000 steps with 4000 atoms Performance: 30.302 ns/day, 0.792 hours/ns, 350.723 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3201 | 2.3201 | 2.3201 | 0.0 | 81.37 Neigh | 0.12129 | 0.12129 | 0.12129 | 0.0 | 4.25 Comm | 0.019831 | 0.019831 | 0.019831 | 0.0 | 0.70 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33534 | 0.33534 | 0.33534 | 0.0 | 11.76 Other | | 0.05463 | | | 1.92 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2335 ave 2335 max 2335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 37258 ave 37258 max 37258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 37258 Ave neighs/atom = 9.3145 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905920544512, Press = 109.639563515966 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.51 | 15.51 | 15.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 152.0553 152.0553 -4.2660585 -4.2660585 302.41427 302.41427 9336050.4 9336050.4 17.662318 17.662318 24000 157.07579 157.07579 -3.9818375 -3.9818375 311.5769 311.5769 10972909 10972909 15.243888 15.243888 Loop time of 2.74432 on 1 procs for 1000 steps with 4000 atoms Performance: 31.483 ns/day, 0.762 hours/ns, 364.389 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1666 | 2.1666 | 2.1666 | 0.0 | 78.95 Neigh | 0.17073 | 0.17073 | 0.17073 | 0.0 | 6.22 Comm | 0.047094 | 0.047094 | 0.047094 | 0.0 | 1.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.34408 | 0.34408 | 0.34408 | 0.0 | 12.54 Other | | 0.01581 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2228 ave 2228 max 2228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31630 ave 31630 max 31630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31630 Ave neighs/atom = 7.9075 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.866829575279, Press = 104.778409553963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.52 | 15.52 | 15.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 157.07579 157.07579 -3.9818375 -3.9818375 311.5769 311.5769 10972909 10972909 15.243888 15.243888 25000 159.14086 159.14086 -3.2829837 -3.2829837 314.21995 314.21995 12901954 12901954 13.422542 13.422542 Loop time of 2.59716 on 1 procs for 1000 steps with 4000 atoms Performance: 33.267 ns/day, 0.721 hours/ns, 385.035 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9249 | 1.9249 | 1.9249 | 0.0 | 74.12 Neigh | 0.28197 | 0.28197 | 0.28197 | 0.0 | 10.86 Comm | 0.038783 | 0.038783 | 0.038783 | 0.0 | 1.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33708 | 0.33708 | 0.33708 | 0.0 | 12.98 Other | | 0.01438 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2096 ave 2096 max 2096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26656 ave 26656 max 26656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26656 Ave neighs/atom = 6.664 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.835638074339, Press = 100.281792979625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 159.14086 159.14086 -3.2829837 -3.2829837 314.21995 314.21995 12901954 12901954 13.422542 13.422542 26000 159.83222 159.83222 -2.6952815 -2.6952815 314.42047 314.42047 15164026 15164026 11.321542 11.321542 Loop time of 2.62294 on 1 procs for 1000 steps with 4000 atoms Performance: 32.940 ns/day, 0.729 hours/ns, 381.252 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9492 | 1.9492 | 1.9492 | 0.0 | 74.31 Neigh | 0.16825 | 0.16825 | 0.16825 | 0.0 | 6.41 Comm | 0.05751 | 0.05751 | 0.05751 | 0.0 | 2.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43434 | 0.43434 | 0.43434 | 0.0 | 16.56 Other | | 0.01359 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1972 ave 1972 max 1972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22822 ave 22822 max 22822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22822 Ave neighs/atom = 5.7055 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.831050432377, Press = 96.1091575295327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.55 | 15.55 | 15.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 159.83222 159.83222 -2.6952815 -2.6952815 314.42047 314.42047 15164026 15164026 11.321542 11.321542 27000 160.54282 160.54282 -2.3469118 -2.3469118 315.12123 315.12123 17819169 17819169 9.6457633 9.6457633 Loop time of 2.15914 on 1 procs for 1000 steps with 4000 atoms Performance: 40.016 ns/day, 0.600 hours/ns, 463.148 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6839 | 1.6839 | 1.6839 | 0.0 | 77.99 Neigh | 0.12997 | 0.12997 | 0.12997 | 0.0 | 6.02 Comm | 0.037313 | 0.037313 | 0.037313 | 0.0 | 1.73 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2744 | 0.2744 | 0.2744 | 0.0 | 12.71 Other | | 0.0335 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1856 ave 1856 max 1856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19294 ave 19294 max 19294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19294 Ave neighs/atom = 4.8235 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827893035331, Press = 92.2326420350832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.58 | 15.58 | 15.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 160.54282 160.54282 -2.3469118 -2.3469118 315.12123 315.12123 17819169 17819169 9.6457633 9.6457633 28000 160.54185 160.54185 -2.1191997 -2.1191997 314.67882 314.67882 20935608 20935608 8.2348128 8.2348128 Loop time of 2.05765 on 1 procs for 1000 steps with 4000 atoms Performance: 41.990 ns/day, 0.572 hours/ns, 485.991 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4785 | 1.4785 | 1.4785 | 0.0 | 71.85 Neigh | 0.16431 | 0.16431 | 0.16431 | 0.0 | 7.99 Comm | 0.036467 | 0.036467 | 0.036467 | 0.0 | 1.77 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36495 | 0.36495 | 0.36495 | 0.0 | 17.74 Other | | 0.01341 | | | 0.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1761 ave 1761 max 1761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16338 ave 16338 max 16338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16338 Ave neighs/atom = 4.0845 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.867998749007, Press = 88.6253552131394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.6 | 15.6 | 15.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 160.54185 160.54185 -2.1191997 -2.1191997 314.67882 314.67882 20935608 20935608 8.2348128 8.2348128 29000 156.55615 156.55615 -1.7285221 -1.7285221 306.21243 306.21243 24580344 24580344 6.8141322 6.8141322 Loop time of 1.70647 on 1 procs for 1000 steps with 4000 atoms Performance: 50.631 ns/day, 0.474 hours/ns, 586.007 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2842 | 1.2842 | 1.2842 | 0.0 | 75.26 Neigh | 0.079687 | 0.079687 | 0.079687 | 0.0 | 4.67 Comm | 0.076174 | 0.076174 | 0.076174 | 0.0 | 4.46 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25312 | 0.25312 | 0.25312 | 0.0 | 14.83 Other | | 0.01324 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13832 ave 13832 max 13832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13832 Ave neighs/atom = 3.458 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.821725081787, Press = 85.261261386333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.63 | 15.63 | 15.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 156.55615 156.55615 -1.7285221 -1.7285221 306.21243 306.21243 24580344 24580344 6.8141322 6.8141322 30000 156.47697 156.47697 -1.5588129 -1.5588129 305.73094 305.73094 28851819 28851819 5.8148958 5.8148958 Loop time of 1.57781 on 1 procs for 1000 steps with 4000 atoms Performance: 54.760 ns/day, 0.438 hours/ns, 633.792 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.079 | 1.079 | 1.079 | 0.0 | 68.39 Neigh | 0.15742 | 0.15742 | 0.15742 | 0.0 | 9.98 Comm | 0.015302 | 0.015302 | 0.015302 | 0.0 | 0.97 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31292 | 0.31292 | 0.31292 | 0.0 | 19.83 Other | | 0.01312 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1611 ave 1611 max 1611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11918 ave 11918 max 11918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11918 Ave neighs/atom = 2.9795 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.787886150517, Press = 82.1212666805572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.67 | 15.67 | 15.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 156.47697 156.47697 -1.5588129 -1.5588129 305.73094 305.73094 28851819 28851819 5.8148958 5.8148958 31000 160.75192 160.75192 -1.1461069 -1.1461069 313.20271 313.20271 33843276 33843276 5.0969865 5.0969865 Loop time of 1.53517 on 1 procs for 1000 steps with 4000 atoms Performance: 56.280 ns/day, 0.426 hours/ns, 651.394 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0696 | 1.0696 | 1.0696 | 0.0 | 69.67 Neigh | 0.15932 | 0.15932 | 0.15932 | 0.0 | 10.38 Comm | 0.037129 | 0.037129 | 0.037129 | 0.0 | 2.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25611 | 0.25611 | 0.25611 | 0.0 | 16.68 Other | | 0.01296 | | | 0.84 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1495 ave 1495 max 1495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10122 ave 10122 max 10122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10122 Ave neighs/atom = 2.5305 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.767538723059, Press = 79.1851169513462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.71 | 15.71 | 15.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 160.75192 160.75192 -1.1461069 -1.1461069 313.20271 313.20271 33843276 33843276 5.0969865 5.0969865 32000 161.54765 161.54765 -1.0364697 -1.0364697 314.53001 314.53001 39723690 39723690 4.3838476 4.3838476 Loop time of 1.39877 on 1 procs for 1000 steps with 4000 atoms Performance: 61.768 ns/day, 0.389 hours/ns, 714.912 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.786 | 0.786 | 0.786 | 0.0 | 56.19 Neigh | 0.21512 | 0.21512 | 0.21512 | 0.0 | 15.38 Comm | 0.033905 | 0.033905 | 0.033905 | 0.0 | 2.42 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31142 | 0.31142 | 0.31142 | 0.0 | 22.26 Other | | 0.0523 | | | 3.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8892 ave 8892 max 8892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8892 Ave neighs/atom = 2.223 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.779359879896, Press = 76.4369783541654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.75 | 15.75 | 15.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 161.54765 161.54765 -1.0364697 -1.0364697 314.53001 314.53001 39723690 39723690 4.3838476 4.3838476 33000 163.30013 163.30013 -0.93324736 -0.93324736 317.7206 317.7206 46602381 46602381 3.7571574 3.7571574 Loop time of 1.36997 on 1 procs for 1000 steps with 4000 atoms Performance: 63.067 ns/day, 0.381 hours/ns, 729.944 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87367 | 0.87367 | 0.87367 | 0.0 | 63.77 Neigh | 0.15408 | 0.15408 | 0.15408 | 0.0 | 11.25 Comm | 0.013791 | 0.013791 | 0.013791 | 0.0 | 1.01 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29552 | 0.29552 | 0.29552 | 0.0 | 21.57 Other | | 0.03287 | | | 2.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1306 ave 1306 max 1306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7446 ave 7446 max 7446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7446 Ave neighs/atom = 1.8615 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.808165767832, Press = 73.8595116248384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.8 | 15.8 | 15.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 163.30013 163.30013 -0.93324736 -0.93324736 317.7206 317.7206 46602381 46602381 3.7571574 3.7571574 34000 157.43605 157.43605 -0.71932257 -0.71932257 305.9623 305.9623 54657540 54657540 3.0856779 3.0856779 Loop time of 1.31326 on 1 procs for 1000 steps with 4000 atoms Performance: 65.791 ns/day, 0.365 hours/ns, 761.466 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.8565 | 0.8565 | 0.8565 | 0.0 | 65.22 Neigh | 0.076745 | 0.076745 | 0.076745 | 0.0 | 5.84 Comm | 0.013409 | 0.013409 | 0.013409 | 0.0 | 1.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35418 | 0.35418 | 0.35418 | 0.0 | 26.97 Other | | 0.01239 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1236 ave 1236 max 1236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6326 ave 6326 max 6326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6326 Ave neighs/atom = 1.5815 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.801219973704, Press = 71.438876895729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.85 | 15.85 | 15.85 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 157.43605 157.43605 -0.71932257 -0.71932257 305.9623 305.9623 54657540 54657540 3.0856779 3.0856779 35000 161.27247 161.27247 -0.58222785 -0.58222785 313.1189 313.1189 64021683 64021683 2.7024683 2.7024683 Loop time of 1.21179 on 1 procs for 1000 steps with 4000 atoms Performance: 71.300 ns/day, 0.337 hours/ns, 825.229 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71986 | 0.71986 | 0.71986 | 0.0 | 59.40 Neigh | 0.094512 | 0.094512 | 0.094512 | 0.0 | 7.80 Comm | 0.012507 | 0.012507 | 0.012507 | 0.0 | 1.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37294 | 0.37294 | 0.37294 | 0.0 | 30.78 Other | | 0.01194 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1151 ave 1151 max 1151 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5440 ave 5440 max 5440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5440 Ave neighs/atom = 1.36 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.739263532993, Press = 69.1617465341612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 161.27247 161.27247 -0.58222785 -0.58222785 313.1189 313.1189 64021683 64021683 2.7024683 2.7024683 36000 161.75619 161.75619 -0.45765651 -0.45765651 313.81369 313.81369 75034736 75034736 2.329117 2.329117 Loop time of 1.20578 on 1 procs for 1000 steps with 4000 atoms Performance: 71.655 ns/day, 0.335 hours/ns, 829.337 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68716 | 0.68716 | 0.68716 | 0.0 | 56.99 Neigh | 0.11766 | 0.11766 | 0.11766 | 0.0 | 9.76 Comm | 0.032743 | 0.032743 | 0.032743 | 0.0 | 2.72 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33578 | 0.33578 | 0.33578 | 0.0 | 27.85 Other | | 0.03242 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1102 ave 1102 max 1102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4580 ave 4580 max 4580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4580 Ave neighs/atom = 1.145 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.724824836438, Press = 67.0178922398898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.01 | 16.01 | 16.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 161.75619 161.75619 -0.45765651 -0.45765651 313.81369 313.81369 75034736 75034736 2.329117 2.329117 37000 161.18069 161.18069 -0.51116944 -0.51116944 312.80386 312.80386 87928185 87928185 1.9564535 1.9564535 Loop time of 1.16218 on 1 procs for 1000 steps with 4000 atoms Performance: 74.343 ns/day, 0.323 hours/ns, 860.455 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58462 | 0.58462 | 0.58462 | 0.0 | 50.30 Neigh | 0.12 | 0.12 | 0.12 | 0.0 | 10.33 Comm | 0.052167 | 0.052167 | 0.052167 | 0.0 | 4.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39328 | 0.39328 | 0.39328 | 0.0 | 33.84 Other | | 0.01207 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3998 ave 3998 max 3998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3998 Ave neighs/atom = 0.9995 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.737968536928, Press = 64.9963261873107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.11 | 16.11 | 16.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 161.18069 161.18069 -0.51116944 -0.51116944 312.80386 312.80386 87928185 87928185 1.9564535 1.9564535 38000 162.56255 162.56255 -0.443649 -0.443649 315.34654 315.34654 1.0295016e+08 1.0295016e+08 1.6956569 1.6956569 Loop time of 1.14373 on 1 procs for 1000 steps with 4000 atoms Performance: 75.542 ns/day, 0.318 hours/ns, 874.332 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62609 | 0.62609 | 0.62609 | 0.0 | 54.74 Neigh | 0.14044 | 0.14044 | 0.14044 | 0.0 | 12.28 Comm | 0.011817 | 0.011817 | 0.011817 | 0.0 | 1.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31343 | 0.31343 | 0.31343 | 0.0 | 27.40 Other | | 0.05193 | | | 4.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3454 ave 3454 max 3454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3454 Ave neighs/atom = 0.8635 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.706637392231, Press = 63.087246461465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.23 | 16.23 | 16.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 162.56255 162.56255 -0.443649 -0.443649 315.34654 315.34654 1.0295016e+08 1.0295016e+08 1.6956569 1.6956569 39000 163.79874 163.79874 -0.40915052 -0.40915052 317.6713 317.6713 1.2056608e+08 1.2056608e+08 1.4529257 1.4529257 Loop time of 1.08321 on 1 procs for 1000 steps with 4000 atoms Performance: 79.763 ns/day, 0.301 hours/ns, 923.185 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58715 | 0.58715 | 0.58715 | 0.0 | 54.20 Neigh | 0.12207 | 0.12207 | 0.12207 | 0.0 | 11.27 Comm | 0.011288 | 0.011288 | 0.011288 | 0.0 | 1.04 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.33131 | 0.33131 | 0.33131 | 0.0 | 30.59 Other | | 0.03135 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 946 ave 946 max 946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2958 ave 2958 max 2958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2958 Ave neighs/atom = 0.7395 Neighbor list builds = 46 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.70865838469, Press = 61.2826366652313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.36 | 16.36 | 16.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 163.79874 163.79874 -0.40915052 -0.40915052 317.6713 317.6713 1.2056608e+08 1.2056608e+08 1.4529257 1.4529257 40000 156.47448 156.47448 -0.40036567 -0.40036567 303.48503 303.48503 1.4113408e+08 1.4113408e+08 1.1851283 1.1851283 Loop time of 1.1187 on 1 procs for 1000 steps with 4000 atoms Performance: 77.233 ns/day, 0.311 hours/ns, 893.898 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51798 | 0.51798 | 0.51798 | 0.0 | 46.30 Neigh | 0.12867 | 0.12867 | 0.12867 | 0.0 | 11.50 Comm | 0.032387 | 0.032387 | 0.032387 | 0.0 | 2.90 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.42769 | 0.42769 | 0.42769 | 0.0 | 38.23 Other | | 0.01194 | | | 1.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 880 ave 880 max 880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2508 ave 2508 max 2508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2508 Ave neighs/atom = 0.627 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694441233005, Press = 59.5743166217702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.5 | 16.5 | 16.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 156.47448 156.47448 -0.40036567 -0.40036567 303.48503 303.48503 1.4113408e+08 1.4113408e+08 1.1851283 1.1851283 41000 161.33138 161.33138 -0.35749771 -0.35749771 312.79809 312.79809 1.6513758e+08 1.6513758e+08 1.0437221 1.0437221 Loop time of 1.05052 on 1 procs for 1000 steps with 4000 atoms Performance: 82.245 ns/day, 0.292 hours/ns, 951.909 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58429 | 0.58429 | 0.58429 | 0.0 | 55.62 Neigh | 0.11023 | 0.11023 | 0.11023 | 0.0 | 10.49 Comm | 0.010958 | 0.010958 | 0.010958 | 0.0 | 1.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33352 | 0.33352 | 0.33352 | 0.0 | 31.75 Other | | 0.01149 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 834 ave 834 max 834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2160 ave 2160 max 2160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2160 Ave neighs/atom = 0.54 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 165137584.589332 A^3 has become larger than 144444444.190373 A^3. Aborting calculation. Total wall time: 0:08:39