# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.253563612699509*${_u_distance} variable latticeconst_converted equal 5.253563612699509*1 lattice fcc ${latticeconst_converted} lattice fcc 5.25356361269951 Lattice spacing in x,y,z = 5.25356 5.25356 5.25356 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.5356 52.5356 52.5356) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000506878 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim Morse_Shifted_Jelinek_1972_Ar__MO_831902330215_003 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 144997.99128488 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*${_u_distance}) variable V0_metal equal 144997.99128488/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144997.99128488*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144997.99128488 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 10.15 ghost atom cutoff = 10.15 binsize = 5.075, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 10.15 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -230.01831 -230.01831 -371.21264 -371.21264 273.15 273.15 144997.99 144997.99 1040.0982 1040.0982 1000 -77.77121 -77.77121 -210.22408 -210.22408 256.23907 256.23907 194919.8 194919.8 1458.1399 1458.1399 Loop time of 12.3415 on 1 procs for 1000 steps with 4000 atoms Performance: 7.001 ns/day, 3.428 hours/ns, 81.027 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.776 | 11.776 | 11.776 | 0.0 | 95.42 Neigh | 0.28994 | 0.28994 | 0.28994 | 0.0 | 2.35 Comm | 0.040622 | 0.040622 | 0.040622 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.19664 | 0.19664 | 0.19664 | 0.0 | 1.59 Other | | 0.03841 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5849 ave 5849 max 5849 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 356956 ave 356956 max 356956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 356956 Ave neighs/atom = 89.239 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.372 | 5.372 | 5.372 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -77.77121 -77.77121 -210.22408 -210.22408 256.23907 256.23907 194919.8 194919.8 1458.1399 1458.1399 2000 -16.905068 -16.905068 -157.43547 -157.43547 271.86559 271.86559 253674.95 253674.95 776.01552 776.01552 Loop time of 11.8798 on 1 procs for 1000 steps with 4000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.176 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.202 | 11.202 | 11.202 | 0.0 | 94.30 Neigh | 0.26873 | 0.26873 | 0.26873 | 0.0 | 2.26 Comm | 0.099231 | 0.099231 | 0.099231 | 0.0 | 0.84 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25134 | 0.25134 | 0.25134 | 0.0 | 2.12 Other | | 0.05826 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5290 ave 5290 max 5290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 274992 ave 274992 max 274992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 274992 Ave neighs/atom = 68.748 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.376 | 5.376 | 5.376 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16.905068 -16.905068 -157.43547 -157.43547 271.86559 271.86559 253674.95 253674.95 776.01552 776.01552 3000 10.082965 10.082965 -130.59881 -130.59881 272.15843 272.15843 308822.64 308822.64 472.07928 472.07928 Loop time of 10.07 on 1 procs for 1000 steps with 4000 atoms Performance: 8.580 ns/day, 2.797 hours/ns, 99.304 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2922 | 9.2922 | 9.2922 | 0.0 | 92.28 Neigh | 0.32835 | 0.32835 | 0.32835 | 0.0 | 3.26 Comm | 0.095771 | 0.095771 | 0.095771 | 0.0 | 0.95 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29568 | 0.29568 | 0.29568 | 0.0 | 2.94 Other | | 0.05798 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4865 ave 4865 max 4865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 225120 ave 225120 max 225120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 225120 Ave neighs/atom = 56.28 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.38 | 5.38 | 5.38 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 10.082965 10.082965 -130.59881 -130.59881 272.15843 272.15843 308822.64 308822.64 472.07928 472.07928 4000 33.187777 33.187777 -108.12958 -108.12958 273.38802 273.38802 368784.67 368784.67 393.41436 393.41436 Loop time of 7.44008 on 1 procs for 1000 steps with 4000 atoms Performance: 11.613 ns/day, 2.067 hours/ns, 134.407 timesteps/s 55.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9162 | 6.9162 | 6.9162 | 0.0 | 92.96 Neigh | 0.20928 | 0.20928 | 0.20928 | 0.0 | 2.81 Comm | 0.053413 | 0.053413 | 0.053413 | 0.0 | 0.72 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24414 | 0.24414 | 0.24414 | 0.0 | 3.28 Other | | 0.01703 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 189068 ave 189068 max 189068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 189068 Ave neighs/atom = 47.267 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 33.187777 33.187777 -108.12958 -108.12958 273.38802 273.38802 368784.67 368784.67 393.41436 393.41436 5000 49.92065 49.92065 -92.916702 -92.916702 276.32854 276.32854 434581.79 434581.79 306.08824 306.08824 Loop time of 7.23476 on 1 procs for 1000 steps with 4000 atoms Performance: 11.942 ns/day, 2.010 hours/ns, 138.222 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6471 | 6.6471 | 6.6471 | 0.0 | 91.88 Neigh | 0.22896 | 0.22896 | 0.22896 | 0.0 | 3.16 Comm | 0.070911 | 0.070911 | 0.070911 | 0.0 | 0.98 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.25097 | 0.25097 | 0.25097 | 0.0 | 3.47 Other | | 0.0368 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4233 ave 4233 max 4233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161616 ave 161616 max 161616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161616 Ave neighs/atom = 40.404 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.324244218755, Press = 306.975955746857 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.384 | 5.384 | 5.384 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 49.92065 49.92065 -92.916702 -92.916702 276.32854 276.32854 434581.79 434581.79 306.08824 306.08824 6000 62.994422 62.994422 -79.921527 -79.921527 276.48059 276.48059 510875.63 510875.63 252.44148 252.44148 Loop time of 6.06698 on 1 procs for 1000 steps with 4000 atoms Performance: 14.241 ns/day, 1.685 hours/ns, 164.827 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5754 | 5.5754 | 5.5754 | 0.0 | 91.90 Neigh | 0.14863 | 0.14863 | 0.14863 | 0.0 | 2.45 Comm | 0.049157 | 0.049157 | 0.049157 | 0.0 | 0.81 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2771 | 0.2771 | 0.2771 | 0.0 | 4.57 Other | | 0.01668 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3915 ave 3915 max 3915 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137028 ave 137028 max 137028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137028 Ave neighs/atom = 34.257 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.053208188365, Press = 267.868743345296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.389 | 5.389 | 5.389 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 62.994422 62.994422 -79.921527 -79.921527 276.48059 276.48059 510875.63 510875.63 252.44148 252.44148 7000 71.764148 71.764148 -68.69889 -68.69889 271.73527 271.73527 599055.41 599055.41 201.6327 201.6327 Loop time of 5.88175 on 1 procs for 1000 steps with 4000 atoms Performance: 14.689 ns/day, 1.634 hours/ns, 170.017 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.292 | 5.292 | 5.292 | 0.0 | 89.97 Neigh | 0.19784 | 0.19784 | 0.19784 | 0.0 | 3.36 Comm | 0.026957 | 0.026957 | 0.026957 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.30881 | 0.30881 | 0.30881 | 0.0 | 5.25 Other | | 0.05614 | | | 0.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3692 ave 3692 max 3692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118236 ave 118236 max 118236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118236 Ave neighs/atom = 29.559 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.272774576443, Press = 245.811913152732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.394 | 5.394 | 5.394 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 71.764148 71.764148 -68.69889 -68.69889 271.73527 271.73527 599055.41 599055.41 201.6327 201.6327 8000 78.979492 78.979492 -59.711609 -59.711609 268.30734 268.30734 703862.78 703862.78 172.45997 172.45997 Loop time of 4.94595 on 1 procs for 1000 steps with 4000 atoms Performance: 17.469 ns/day, 1.374 hours/ns, 202.186 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.265 | 4.265 | 4.265 | 0.0 | 86.23 Neigh | 0.21365 | 0.21365 | 0.21365 | 0.0 | 4.32 Comm | 0.045746 | 0.045746 | 0.045746 | 0.0 | 0.92 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36533 | 0.36533 | 0.36533 | 0.0 | 7.39 Other | | 0.0562 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3479 ave 3479 max 3479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100976 ave 100976 max 100976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100976 Ave neighs/atom = 25.244 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.144957331562, Press = 229.202922511405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.4 | 5.4 | 5.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 78.979492 78.979492 -59.711609 -59.711609 268.30734 268.30734 703862.78 703862.78 172.45997 172.45997 9000 88.788561 88.788561 -51.925997 -51.925997 272.22185 272.22185 824857.36 824857.36 151.32691 151.32691 Loop time of 4.0248 on 1 procs for 1000 steps with 4000 atoms Performance: 21.467 ns/day, 1.118 hours/ns, 248.460 timesteps/s 53.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5884 | 3.5884 | 3.5884 | 0.0 | 89.16 Neigh | 0.12843 | 0.12843 | 0.12843 | 0.0 | 3.19 Comm | 0.024717 | 0.024717 | 0.024717 | 0.0 | 0.61 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26738 | 0.26738 | 0.26738 | 0.0 | 6.64 Other | | 0.01581 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3237 ave 3237 max 3237 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 86142 ave 86142 max 86142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 86142 Ave neighs/atom = 21.5355 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.013283259714, Press = 213.199444999625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.406 | 5.406 | 5.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 88.788561 88.788561 -51.925997 -51.925997 272.22185 272.22185 824857.36 824857.36 151.32691 151.32691 10000 96.306998 96.306998 -44.537898 -44.537898 272.474 272.474 968842.23 968842.23 132.31289 132.31289 Loop time of 4.07754 on 1 procs for 1000 steps with 4000 atoms Performance: 21.189 ns/day, 1.133 hours/ns, 245.246 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5527 | 3.5527 | 3.5527 | 0.0 | 87.13 Neigh | 0.17302 | 0.17302 | 0.17302 | 0.0 | 4.24 Comm | 0.061534 | 0.061534 | 0.061534 | 0.0 | 1.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27449 | 0.27449 | 0.27449 | 0.0 | 6.73 Other | | 0.01573 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3090 ave 3090 max 3090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 74112 ave 74112 max 74112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 74112 Ave neighs/atom = 18.528 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.05849757856, Press = 199.595224010463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.413 | 5.413 | 5.413 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 96.306998 96.306998 -44.537898 -44.537898 272.474 272.474 968842.23 968842.23 132.31289 132.31289 11000 103.60002 103.60002 -38.740678 -38.740678 275.36773 275.36773 1140049.8 1140049.8 117.01412 117.01412 Loop time of 3.7584 on 1 procs for 1000 steps with 4000 atoms Performance: 22.988 ns/day, 1.044 hours/ns, 266.070 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2034 | 3.2034 | 3.2034 | 0.0 | 85.23 Neigh | 0.14135 | 0.14135 | 0.14135 | 0.0 | 3.76 Comm | 0.042706 | 0.042706 | 0.042706 | 0.0 | 1.14 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31538 | 0.31538 | 0.31538 | 0.0 | 8.39 Other | | 0.05553 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2863 ave 2863 max 2863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63728 ave 63728 max 63728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63728 Ave neighs/atom = 15.932 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.168884135826, Press = 187.486346933112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.421 | 5.421 | 5.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 103.60002 103.60002 -38.740678 -38.740678 275.36773 275.36773 1140049.8 1140049.8 117.01412 117.01412 12000 110.41642 110.41642 -33.881056 -33.881056 279.15325 279.15325 1338999.1 1338999.1 101.37631 101.37631 Loop time of 3.15416 on 1 procs for 1000 steps with 4000 atoms Performance: 27.392 ns/day, 0.876 hours/ns, 317.041 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.563 | 2.563 | 2.563 | 0.0 | 81.26 Neigh | 0.14903 | 0.14903 | 0.14903 | 0.0 | 4.72 Comm | 0.020808 | 0.020808 | 0.020808 | 0.0 | 0.66 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36647 | 0.36647 | 0.36647 | 0.0 | 11.62 Other | | 0.05478 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2718 ave 2718 max 2718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54398 ave 54398 max 54398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54398 Ave neighs/atom = 13.5995 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.035049503904, Press = 175.996157213094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 110.41642 110.41642 -33.881056 -33.881056 279.15325 279.15325 1338999.1 1338999.1 101.37631 101.37631 13000 115.12553 115.12553 -29.091917 -29.091917 278.99844 278.99844 1572638.8 1572638.8 87.895635 87.895635 Loop time of 2.84912 on 1 procs for 1000 steps with 4000 atoms Performance: 30.325 ns/day, 0.791 hours/ns, 350.986 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2792 | 2.2792 | 2.2792 | 0.0 | 80.00 Neigh | 0.14297 | 0.14297 | 0.14297 | 0.0 | 5.02 Comm | 0.070116 | 0.070116 | 0.070116 | 0.0 | 2.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34212 | 0.34212 | 0.34212 | 0.0 | 12.01 Other | | 0.0147 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46598 ave 46598 max 46598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46598 Ave neighs/atom = 11.6495 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.032987214602, Press = 165.518522352172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.437 | 5.437 | 5.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 115.12553 115.12553 -29.091917 -29.091917 278.99844 278.99844 1572638.8 1572638.8 87.895635 87.895635 14000 119.14526 119.14526 -25.482349 -25.482349 279.79192 279.79192 1850257.4 1850257.4 75.337251 75.337251 Loop time of 2.24356 on 1 procs for 1000 steps with 4000 atoms Performance: 38.510 ns/day, 0.623 hours/ns, 445.721 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7641 | 1.7641 | 1.7641 | 0.0 | 78.63 Neigh | 0.10193 | 0.10193 | 0.10193 | 0.0 | 4.54 Comm | 0.019235 | 0.019235 | 0.019235 | 0.0 | 0.86 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34339 | 0.34339 | 0.34339 | 0.0 | 15.31 Other | | 0.01491 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2350 ave 2350 max 2350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39244 ave 39244 max 39244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39244 Ave neighs/atom = 9.811 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.175757889139, Press = 156.047814891037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 119.14526 119.14526 -25.482349 -25.482349 279.79192 279.79192 1850257.4 1850257.4 75.337251 75.337251 15000 118.75211 118.75211 -20.844697 -20.844697 270.05949 270.05949 2177127.2 2177127.2 65.844863 65.844863 Loop time of 2.25891 on 1 procs for 1000 steps with 4000 atoms Performance: 38.249 ns/day, 0.627 hours/ns, 442.692 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.696 | 1.696 | 1.696 | 0.0 | 75.08 Neigh | 0.11803 | 0.11803 | 0.11803 | 0.0 | 5.23 Comm | 0.058214 | 0.058214 | 0.058214 | 0.0 | 2.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35237 | 0.35237 | 0.35237 | 0.0 | 15.60 Other | | 0.03426 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2193 ave 2193 max 2193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 33702 ave 33702 max 33702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 33702 Ave neighs/atom = 8.4255 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.042074381135, Press = 147.350596547201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.467 | 5.467 | 5.467 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 118.75211 118.75211 -20.844697 -20.844697 270.05949 270.05949 2177127.2 2177127.2 65.844863 65.844863 16000 122.32618 122.32618 -17.781367 -17.781367 271.04755 271.04755 2563027 2563027 54.429587 54.429587 Loop time of 2.05396 on 1 procs for 1000 steps with 4000 atoms Performance: 42.065 ns/day, 0.571 hours/ns, 486.865 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6394 | 1.6394 | 1.6394 | 0.0 | 79.82 Neigh | 0.084982 | 0.084982 | 0.084982 | 0.0 | 4.14 Comm | 0.078063 | 0.078063 | 0.078063 | 0.0 | 3.80 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.21616 | 0.21616 | 0.21616 | 0.0 | 10.52 Other | | 0.03527 | | | 1.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2046 ave 2046 max 2046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 28552 ave 28552 max 28552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 28552 Ave neighs/atom = 7.138 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.000264688195, Press = 139.352054235204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 122.32618 122.32618 -17.781367 -17.781367 271.04755 271.04755 2563027 2563027 54.429587 54.429587 17000 122.1275 122.1275 -15.992807 -15.992807 267.2031 267.2031 3022231.1 3022231.1 45.366215 45.366215 Loop time of 2.05016 on 1 procs for 1000 steps with 4000 atoms Performance: 42.143 ns/day, 0.569 hours/ns, 487.766 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4934 | 1.4934 | 1.4934 | 0.0 | 72.84 Neigh | 0.11107 | 0.11107 | 0.11107 | 0.0 | 5.42 Comm | 0.036783 | 0.036783 | 0.036783 | 0.0 | 1.79 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37449 | 0.37449 | 0.37449 | 0.0 | 18.27 Other | | 0.03436 | | | 1.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1912 ave 1912 max 1912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24100 ave 24100 max 24100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24100 Ave neighs/atom = 6.025 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.027373445674, Press = 132.038271234023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 122.1275 122.1275 -15.992807 -15.992807 267.2031 267.2031 3022231.1 3022231.1 45.366215 45.366215 18000 124.34881 124.34881 -13.059784 -13.059784 265.82624 265.82624 3561220.5 3561220.5 38.871038 38.871038 Loop time of 1.86841 on 1 procs for 1000 steps with 4000 atoms Performance: 46.242 ns/day, 0.519 hours/ns, 535.213 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3113 | 1.3113 | 1.3113 | 0.0 | 70.18 Neigh | 0.085981 | 0.085981 | 0.085981 | 0.0 | 4.60 Comm | 0.015707 | 0.015707 | 0.015707 | 0.0 | 0.84 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.4015 | 0.4015 | 0.4015 | 0.0 | 21.49 Other | | 0.05391 | | | 2.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1766 ave 1766 max 1766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20368 ave 20368 max 20368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20368 Ave neighs/atom = 5.092 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.007191416554, Press = 125.265716846347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 124.34881 124.34881 -13.059784 -13.059784 265.82624 265.82624 3561220.5 3561220.5 38.871038 38.871038 19000 131.00403 131.00403 -10.619964 -10.619964 273.98122 273.98122 4197365.9 4197365.9 34.571691 34.571691 Loop time of 1.58863 on 1 procs for 1000 steps with 4000 atoms Performance: 54.386 ns/day, 0.441 hours/ns, 629.472 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1757 | 1.1757 | 1.1757 | 0.0 | 74.01 Neigh | 0.073236 | 0.073236 | 0.073236 | 0.0 | 4.61 Comm | 0.054613 | 0.054613 | 0.054613 | 0.0 | 3.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 14.58 Other | | 0.05345 | | | 3.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17332 ave 17332 max 17332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17332 Ave neighs/atom = 4.333 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.987730887612, Press = 119.013626038497 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.547 | 5.547 | 5.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 131.00403 131.00403 -10.619964 -10.619964 273.98122 273.98122 4197365.9 4197365.9 34.571691 34.571691 20000 130.64966 130.64966 -9.4944279 -9.4944279 271.11823 271.11823 4947331.2 4947331.2 29.240195 29.240195 Loop time of 1.48587 on 1 procs for 1000 steps with 4000 atoms Performance: 58.148 ns/day, 0.413 hours/ns, 673.008 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94727 | 0.94727 | 0.94727 | 0.0 | 63.75 Neigh | 0.10005 | 0.10005 | 0.10005 | 0.0 | 6.73 Comm | 0.07369 | 0.07369 | 0.07369 | 0.0 | 4.96 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.35139 | 0.35139 | 0.35139 | 0.0 | 23.65 Other | | 0.01341 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1521 ave 1521 max 1521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14560 ave 14560 max 14560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14560 Ave neighs/atom = 3.64 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991761822513, Press = 113.22824765967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.58 | 5.58 | 5.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 130.64966 130.64966 -9.4944279 -9.4944279 271.11823 271.11823 4947331.2 4947331.2 29.240195 29.240195 21000 131.98583 131.98583 -8.0511149 -8.0511149 270.91096 270.91096 5832131.3 5832131.3 25.066638 25.066638 Loop time of 1.02922 on 1 procs for 1000 steps with 4000 atoms Performance: 83.947 ns/day, 0.286 hours/ns, 971.610 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63022 | 0.63022 | 0.63022 | 0.0 | 61.23 Neigh | 0.06037 | 0.06037 | 0.06037 | 0.0 | 5.87 Comm | 0.013244 | 0.013244 | 0.013244 | 0.0 | 1.29 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31071 | 0.31071 | 0.31071 | 0.0 | 30.19 Other | | 0.01464 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1447 ave 1447 max 1447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12498 ave 12498 max 12498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12498 Ave neighs/atom = 3.1245 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.008492102858, Press = 107.877738186798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.617 | 5.617 | 5.617 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 131.98583 131.98583 -8.0511149 -8.0511149 270.91096 270.91096 5832131.3 5832131.3 25.066638 25.066638 22000 137.29581 137.29581 -7.1338377 -7.1338377 279.40895 279.40895 6873006.5 6873006.5 21.554568 21.554568 Loop time of 1.27246 on 1 procs for 1000 steps with 4000 atoms Performance: 67.900 ns/day, 0.353 hours/ns, 785.879 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.73009 | 0.73009 | 0.73009 | 0.0 | 57.38 Neigh | 0.16249 | 0.16249 | 0.16249 | 0.0 | 12.77 Comm | 0.012577 | 0.012577 | 0.012577 | 0.0 | 0.99 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.35399 | 0.35399 | 0.35399 | 0.0 | 27.82 Other | | 0.0133 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1338 ave 1338 max 1338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10802 ave 10802 max 10802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10802 Ave neighs/atom = 2.7005 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.990687405072, Press = 102.91663594558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.657 | 5.657 | 5.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 137.29581 137.29581 -7.1338377 -7.1338377 279.40895 279.40895 6873006.5 6873006.5 21.554568 21.554568 23000 137.2315 137.2315 -5.8734493 -5.8734493 276.84622 276.84622 8104113.9 8104113.9 18.413858 18.413858 Loop time of 1.5745 on 1 procs for 1000 steps with 4000 atoms Performance: 54.874 ns/day, 0.437 hours/ns, 635.121 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.96824 | 0.96824 | 0.96824 | 0.0 | 61.50 Neigh | 0.17098 | 0.17098 | 0.17098 | 0.0 | 10.86 Comm | 0.012187 | 0.012187 | 0.012187 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3901 | 0.3901 | 0.3901 | 0.0 | 24.78 Other | | 0.03296 | | | 2.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1294 ave 1294 max 1294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9072 ave 9072 max 9072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9072 Ave neighs/atom = 2.268 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044070545147, Press = 98.3227776113604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.701 | 5.701 | 5.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 137.2315 137.2315 -5.8734493 -5.8734493 276.84622 276.84622 8104113.9 8104113.9 18.413858 18.413858 24000 131.0748 131.0748 -5.0482233 -5.0482233 263.33922 263.33922 9542596.7 9542596.7 14.715109 14.715109 Loop time of 1.17651 on 1 procs for 1000 steps with 4000 atoms Performance: 73.438 ns/day, 0.327 hours/ns, 849.973 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.71501 | 0.71501 | 0.71501 | 0.0 | 60.77 Neigh | 0.041892 | 0.041892 | 0.041892 | 0.0 | 3.56 Comm | 0.032106 | 0.032106 | 0.032106 | 0.0 | 2.73 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3742 | 0.3742 | 0.3742 | 0.0 | 31.81 Other | | 0.01326 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1219 ave 1219 max 1219 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7678 ave 7678 max 7678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7678 Ave neighs/atom = 1.9195 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.985197603284, Press = 94.0459264494273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.75 | 5.75 | 5.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 131.0748 131.0748 -5.0482233 -5.0482233 263.33922 263.33922 9542596.7 9542596.7 14.715109 14.715109 25000 134.47195 134.47195 -4.2838663 -4.2838663 268.43254 268.43254 11241181 11241181 13.103319 13.103319 Loop time of 1.2818 on 1 procs for 1000 steps with 4000 atoms Performance: 67.405 ns/day, 0.356 hours/ns, 780.151 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.84153 | 0.84153 | 0.84153 | 0.0 | 65.65 Neigh | 0.062949 | 0.062949 | 0.062949 | 0.0 | 4.91 Comm | 0.031682 | 0.031682 | 0.031682 | 0.0 | 2.47 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.31258 | 0.31258 | 0.31258 | 0.0 | 24.39 Other | | 0.03302 | | | 2.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1129 ave 1129 max 1129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6374 ave 6374 max 6374 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6374 Ave neighs/atom = 1.5935 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.93684886496, Press = 90.0786164599564 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.83 | 5.83 | 5.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 134.47195 134.47195 -4.2838663 -4.2838663 268.43254 268.43254 11241181 11241181 13.103319 13.103319 26000 138.16725 138.16725 -3.8511189 -3.8511189 274.74416 274.74416 13237265 13237265 11.15924 11.15924 Loop time of 1.38316 on 1 procs for 1000 steps with 4000 atoms Performance: 62.466 ns/day, 0.384 hours/ns, 722.983 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.98112 | 0.98112 | 0.98112 | 0.0 | 70.93 Neigh | 0.04056 | 0.04056 | 0.04056 | 0.0 | 2.93 Comm | 0.051261 | 0.051261 | 0.051261 | 0.0 | 3.71 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29694 | 0.29694 | 0.29694 | 0.0 | 21.47 Other | | 0.01325 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1064 ave 1064 max 1064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5468 ave 5468 max 5468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5468 Ave neighs/atom = 1.367 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.978061055324, Press = 86.385298029155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.954 | 5.954 | 5.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 138.16725 138.16725 -3.8511189 -3.8511189 274.74416 274.74416 13237265 13237265 11.15924 11.15924 27000 140.03959 140.03959 -3.1416918 -3.1416918 276.99391 276.99391 15592405 15592405 9.7726799 9.7726799 Loop time of 1.05596 on 1 procs for 1000 steps with 4000 atoms Performance: 81.821 ns/day, 0.293 hours/ns, 947.004 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58356 | 0.58356 | 0.58356 | 0.0 | 55.26 Neigh | 0.059262 | 0.059262 | 0.059262 | 0.0 | 5.61 Comm | 0.01061 | 0.01061 | 0.01061 | 0.0 | 1.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.35018 | 0.35018 | 0.35018 | 0.0 | 33.16 Other | | 0.05232 | | | 4.95 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1018 ave 1018 max 1018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4632 ave 4632 max 4632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4632 Ave neighs/atom = 1.158 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.970220751201, Press = 82.9471892612331 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.988 | 5.988 | 5.988 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 140.03959 140.03959 -3.1416918 -3.1416918 276.99391 276.99391 15592405 15592405 9.7726799 9.7726799 28000 137.62056 137.62056 -2.9960302 -2.9960302 272.03232 272.03232 18349875 18349875 8.0534628 8.0534628 Loop time of 1.04211 on 1 procs for 1000 steps with 4000 atoms Performance: 82.909 ns/day, 0.289 hours/ns, 959.595 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52597 | 0.52597 | 0.52597 | 0.0 | 50.47 Neigh | 0.059003 | 0.059003 | 0.059003 | 0.0 | 5.66 Comm | 0.050467 | 0.050467 | 0.050467 | 0.0 | 4.84 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.35386 | 0.35386 | 0.35386 | 0.0 | 33.96 Other | | 0.05278 | | | 5.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 999 ave 999 max 999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3934 ave 3934 max 3934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3934 Ave neighs/atom = 0.9835 Neighbor list builds = 28 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.971847434054, Press = 79.7366855676412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 137.62056 137.62056 -2.9960302 -2.9960302 272.03232 272.03232 18349875 18349875 8.0534628 8.0534628 29000 139.01869 139.01869 -2.1952552 -2.1952552 273.18795 273.18795 21589773 21589773 7.0118663 7.0118663 Loop time of 1.04463 on 1 procs for 1000 steps with 4000 atoms Performance: 82.709 ns/day, 0.290 hours/ns, 957.277 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60705 | 0.60705 | 0.60705 | 0.0 | 58.11 Neigh | 0.040466 | 0.040466 | 0.040466 | 0.0 | 3.87 Comm | 0.03041 | 0.03041 | 0.03041 | 0.0 | 2.91 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35388 | 0.35388 | 0.35388 | 0.0 | 33.88 Other | | 0.01278 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 958 ave 958 max 958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3400 ave 3400 max 3400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3400 Ave neighs/atom = 0.85 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.965363336141, Press = 76.7393504263178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 139.01869 139.01869 -2.1952552 -2.1952552 273.18795 273.18795 21589773 21589773 7.0118663 7.0118663 30000 138.16944 138.16944 -2.0651171 -2.0651171 271.29326 271.29326 25412450 25412450 5.8216523 5.8216523 Loop time of 0.617338 on 1 procs for 1000 steps with 4000 atoms Performance: 139.956 ns/day, 0.171 hours/ns, 1619.858 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35695 | 0.35695 | 0.35695 | 0.0 | 57.82 Neigh | 0.042626 | 0.042626 | 0.042626 | 0.0 | 6.90 Comm | 0.010155 | 0.010155 | 0.010155 | 0.0 | 1.64 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.01 Modify | 0.19491 | 0.19491 | 0.19491 | 0.0 | 31.57 Other | | 0.01266 | | | 2.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 887 ave 887 max 887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2936 ave 2936 max 2936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2936 Ave neighs/atom = 0.734 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.992065093284, Press = 73.937225544279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 138.16944 138.16944 -2.0651171 -2.0651171 271.29326 271.29326 25412450 25412450 5.8216523 5.8216523 31000 138.67524 138.67524 -1.6021759 -1.6021759 271.37617 271.37617 29849730 29849730 5.0049441 5.0049441 Loop time of 0.923195 on 1 procs for 1000 steps with 4000 atoms Performance: 93.588 ns/day, 0.256 hours/ns, 1083.195 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.52803 | 0.52803 | 0.52803 | 0.0 | 57.20 Neigh | 0.10224 | 0.10224 | 0.10224 | 0.0 | 11.07 Comm | 0.029295 | 0.029295 | 0.029295 | 0.0 | 3.17 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25138 | 0.25138 | 0.25138 | 0.0 | 27.23 Other | | 0.01223 | | | 1.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2458 ave 2458 max 2458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2458 Ave neighs/atom = 0.6145 Neighbor list builds = 31 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.922837251682, Press = 71.3108371726391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 138.67524 138.67524 -1.6021759 -1.6021759 271.37617 271.37617 29849730 29849730 5.0049441 5.0049441 32000 140.02984 140.02984 -1.3005418 -1.3005418 273.41321 273.41321 35077475 35077475 4.3060225 4.3060225 Loop time of 0.884745 on 1 procs for 1000 steps with 4000 atoms Performance: 97.655 ns/day, 0.246 hours/ns, 1130.269 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45957 | 0.45957 | 0.45957 | 0.0 | 51.94 Neigh | 0.064954 | 0.064954 | 0.064954 | 0.0 | 7.34 Comm | 0.0089729 | 0.0089729 | 0.0089729 | 0.0 | 1.01 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.33924 | 0.33924 | 0.33924 | 0.0 | 38.34 Other | | 0.01197 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 795 ave 795 max 795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2114 ave 2114 max 2114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2114 Ave neighs/atom = 0.5285 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.901664314516, Press = 68.8495749186554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.662 | 6.662 | 6.662 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 140.02984 140.02984 -1.3005418 -1.3005418 273.41321 273.41321 35077475 35077475 4.3060225 4.3060225 33000 139.62288 139.62288 -1.2093498 -1.2093498 272.44951 272.44951 41232350 41232350 3.6262597 3.6262597 Loop time of 0.98253 on 1 procs for 1000 steps with 4000 atoms Performance: 87.936 ns/day, 0.273 hours/ns, 1017.781 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48605 | 0.48605 | 0.48605 | 0.0 | 49.47 Neigh | 0.066778 | 0.066778 | 0.066778 | 0.0 | 6.80 Comm | 0.0091047 | 0.0091047 | 0.0091047 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40875 | 0.40875 | 0.40875 | 0.0 | 41.60 Other | | 0.01181 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 735 ave 735 max 735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1798 ave 1798 max 1798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1798 Ave neighs/atom = 0.4495 Neighbor list builds = 34 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.912036729763, Press = 66.5399109283266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.899 | 6.899 | 6.899 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 139.62288 139.62288 -1.2093498 -1.2093498 272.44951 272.44951 41232350 41232350 3.6262597 3.6262597 34000 141.4929 141.4929 -1.1126581 -1.1126581 275.88012 275.88012 48423862 48423862 3.1129248 3.1129248 Loop time of 1.02185 on 1 procs for 1000 steps with 4000 atoms Performance: 84.553 ns/day, 0.284 hours/ns, 978.620 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4277 | 0.4277 | 0.4277 | 0.0 | 41.86 Neigh | 0.15361 | 0.15361 | 0.15361 | 0.0 | 15.03 Comm | 0.048568 | 0.048568 | 0.048568 | 0.0 | 4.75 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.36011 | 0.36011 | 0.36011 | 0.0 | 35.24 Other | | 0.03183 | | | 3.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 669 ave 669 max 669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1524 ave 1524 max 1524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1524 Ave neighs/atom = 0.381 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893860334405, Press = 64.3683160185352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.095 | 7.095 | 7.095 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 141.4929 141.4929 -1.1126581 -1.1126581 275.88012 275.88012 48423862 48423862 3.1129248 3.1129248 35000 141.14302 141.14302 -0.87215088 -0.87215088 274.73798 274.73798 56871796 56871796 2.6425556 2.6425556 Loop time of 0.936021 on 1 procs for 1000 steps with 4000 atoms Performance: 92.306 ns/day, 0.260 hours/ns, 1068.352 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43667 | 0.43667 | 0.43667 | 0.0 | 46.65 Neigh | 0.17854 | 0.17854 | 0.17854 | 0.0 | 19.07 Comm | 0.0082154 | 0.0082154 | 0.0082154 | 0.0 | 0.88 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.30105 | 0.30105 | 0.30105 | 0.0 | 32.16 Other | | 0.01152 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1366 ave 1366 max 1366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1366 Ave neighs/atom = 0.3415 Neighbor list builds = 38 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.908265787444, Press = 62.3248791705435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.381 | 7.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 141.14302 141.14302 -0.87215088 -0.87215088 274.73798 274.73798 56871796 56871796 2.6425556 2.6425556 36000 141.94737 141.94737 -0.87614142 -0.87614142 276.30177 276.30177 66782393 66782393 2.2754179 2.2754179 Loop time of 0.881139 on 1 procs for 1000 steps with 4000 atoms Performance: 98.055 ns/day, 0.245 hours/ns, 1134.895 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47253 | 0.47253 | 0.47253 | 0.0 | 53.63 Neigh | 0.095581 | 0.095581 | 0.095581 | 0.0 | 10.85 Comm | 0.0081694 | 0.0081694 | 0.0081694 | 0.0 | 0.93 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29313 | 0.29313 | 0.29313 | 0.0 | 33.27 Other | | 0.0117 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 583 ave 583 max 583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1080 Ave neighs/atom = 0.27 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912489843154, Press = 60.3994411207885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.696 | 7.696 | 7.696 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 141.94737 141.94737 -0.87614142 -0.87614142 276.30177 276.30177 66782393 66782393 2.2754179 2.2754179 37000 139.05952 139.05952 -0.5933288 -0.5933288 270.16791 270.16791 78400882 78400882 1.8986905 1.8986905 Loop time of 0.983873 on 1 procs for 1000 steps with 4000 atoms Performance: 87.816 ns/day, 0.273 hours/ns, 1016.391 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41622 | 0.41622 | 0.41622 | 0.0 | 42.30 Neigh | 0.11433 | 0.11433 | 0.11433 | 0.0 | 11.62 Comm | 0.0079167 | 0.0079167 | 0.0079167 | 0.0 | 0.80 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39366 | 0.39366 | 0.39366 | 0.0 | 40.01 Other | | 0.05171 | | | 5.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 556 ave 556 max 556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1012 ave 1012 max 1012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012 Ave neighs/atom = 0.253 Neighbor list builds = 42 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.92081157696, Press = 58.582660974788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.228 | 8.228 | 8.228 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 139.05952 139.05952 -0.5933288 -0.5933288 270.16791 270.16791 78400882 78400882 1.8986905 1.8986905 38000 140.544 140.544 -0.53411998 -0.53411998 272.92519 272.92519 91991714 91991714 1.6393506 1.6393506 Loop time of 0.89351 on 1 procs for 1000 steps with 4000 atoms Performance: 96.697 ns/day, 0.248 hours/ns, 1119.182 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39621 | 0.39621 | 0.39621 | 0.0 | 44.34 Neigh | 0.10135 | 0.10135 | 0.10135 | 0.0 | 11.34 Comm | 0.0079916 | 0.0079916 | 0.0079916 | 0.0 | 0.89 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.01 Modify | 0.37603 | 0.37603 | 0.37603 | 0.0 | 42.08 Other | | 0.01187 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 521 ave 521 max 521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 822 ave 822 max 822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 822 Ave neighs/atom = 0.2055 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.929348297733, Press = 56.8663234037852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 140.544 140.544 -0.53411998 -0.53411998 272.92519 272.92519 91991714 91991714 1.6393506 1.6393506 39000 142.7197 142.7197 -0.52318508 -0.52318508 277.11308 277.11308 1.0794832e+08 1.0794832e+08 1.4083038 1.4083038 Loop time of 0.867348 on 1 procs for 1000 steps with 4000 atoms Performance: 99.614 ns/day, 0.241 hours/ns, 1152.940 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.33337 | 0.33337 | 0.33337 | 0.0 | 38.44 Neigh | 0.16333 | 0.16333 | 0.16333 | 0.0 | 18.83 Comm | 0.007699 | 0.007699 | 0.007699 | 0.0 | 0.89 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35187 | 0.35187 | 0.35187 | 0.0 | 40.57 Other | | 0.01104 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 494 ave 494 max 494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 640 ave 640 max 640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 640 Ave neighs/atom = 0.16 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.94562367422, Press = 55.2431426778124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.284 | 9.284 | 9.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 142.7197 142.7197 -0.52318508 -0.52318508 277.11308 277.11308 1.0794832e+08 1.0794832e+08 1.4083038 1.4083038 40000 134.92455 134.92455 -0.3869831 -0.3869831 261.76934 261.76934 1.2657692e+08 1.2657692e+08 1.1387127 1.1387127 Loop time of 0.891934 on 1 procs for 1000 steps with 4000 atoms Performance: 96.868 ns/day, 0.248 hours/ns, 1121.159 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3115 | 0.3115 | 0.3115 | 0.0 | 34.92 Neigh | 0.17755 | 0.17755 | 0.17755 | 0.0 | 19.91 Comm | 0.0077384 | 0.0077384 | 0.0077384 | 0.0 | 0.87 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33382 | 0.33382 | 0.33382 | 0.0 | 37.43 Other | | 0.0613 | | | 6.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 468 ave 468 max 468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 524 ave 524 max 524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 524 Ave neighs/atom = 0.131 Neighbor list builds = 46 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.934023760489, Press = 53.705873739699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.645 | 9.645 | 9.645 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 134.92455 134.92455 -0.3869831 -0.3869831 261.76934 261.76934 1.2657692e+08 1.2657692e+08 1.1387127 1.1387127 41000 137.45902 137.45902 -0.32222186 -0.32222186 266.54715 266.54715 1.4831014e+08 1.4831014e+08 0.99108143 0.99108143 Loop time of 0.895952 on 1 procs for 1000 steps with 4000 atoms Performance: 96.434 ns/day, 0.249 hours/ns, 1116.131 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.28744 | 0.28744 | 0.28744 | 0.0 | 32.08 Neigh | 0.23685 | 0.23685 | 0.23685 | 0.0 | 26.44 Comm | 0.0075817 | 0.0075817 | 0.0075817 | 0.0 | 0.85 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.33291 | 0.33291 | 0.33291 | 0.0 | 37.16 Other | | 0.03113 | | | 3.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 440 ave 440 max 440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 434 ave 434 max 434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 434 Ave neighs/atom = 0.1085 Neighbor list builds = 49 Dangerous builds = 0 if "${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 148310140.808846 A^3 has become larger than 144997991.28488 A^3. Aborting calculation. Total wall time: 0:01:59