# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5199999883770943*${_u_distance} variable latticeconst_converted equal 3.5199999883770943*1 lattice fcc ${latticeconst_converted} lattice fcc 3.51999998837709 Lattice spacing in x,y,z = 3.52 3.52 3.52 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2 35.2 35.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000452042 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim EAM_CubicNaturalSpline_AngeloMoody_1995_Ni__MO_800536961967_002 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2075679625 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*${_u_distance}) variable V0_metal equal 43614.2075679625/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2075679625*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2075679625 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.84 ghost atom cutoff = 6.84 binsize = 3.42, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.84 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 -17627.791 -17627.791 -17800 -17800 333.15 333.15 43614.208 43614.208 4217.4393 4217.4393 1000 9985.2699 9985.2699 -4836.7502 -4836.7502 28674.203 28674.203 408748.15 408748.15 82002.083 82002.083 Loop time of 9.22949 on 1 procs for 1000 steps with 4000 atoms Performance: 9.361 ns/day, 2.564 hours/ns, 108.348 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2439 | 7.2439 | 7.2439 | 0.0 | 78.49 Neigh | 1.5039 | 1.5039 | 1.5039 | 0.0 | 16.29 Comm | 0.057225 | 0.057225 | 0.057225 | 0.0 | 0.62 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.39437 | 0.39437 | 0.39437 | 0.0 | 4.27 Other | | 0.03002 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2634 ave 2634 max 2634 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: 51056 ave 51056 max 51056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51056 Ave neighs/atom = 12.764 Neighbor list builds = 99 Dangerous builds = 98 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.429 | 5.429 | 5.429 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 9985.2699 9985.2699 -4836.7502 -4836.7502 28674.203 28674.203 408748.15 408748.15 82002.083 82002.083 2000 -716.24281 -716.24281 -5109.806 -5109.806 8499.6459 8499.6459 566147.69 566147.69 2809.8838 2809.8838 Loop time of 4.29406 on 1 procs for 1000 steps with 4000 atoms Performance: 20.121 ns/day, 1.193 hours/ns, 232.880 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.287 | 3.287 | 3.287 | 0.0 | 76.55 Neigh | 0.55399 | 0.55399 | 0.55399 | 0.0 | 12.90 Comm | 0.087628 | 0.087628 | 0.087628 | 0.0 | 2.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.35634 | 0.35634 | 0.35634 | 0.0 | 8.30 Other | | 0.009081 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2322 ave 2322 max 2322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36970 ave 36970 max 36970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36970 Ave neighs/atom = 9.2425 Neighbor list builds = 100 Dangerous builds = 100 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.457 | 5.457 | 5.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -716.24281 -716.24281 -5109.806 -5109.806 8499.6459 8499.6459 566147.69 566147.69 2809.8838 2809.8838 3000 -3122.0674 -3122.0674 -5204.3251 -5204.3251 4028.2686 4028.2686 719146.52 719146.52 -795.62795 -795.62795 Loop time of 3.66549 on 1 procs for 1000 steps with 4000 atoms Performance: 23.571 ns/day, 1.018 hours/ns, 272.815 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7582 | 2.7582 | 2.7582 | 0.0 | 75.25 Neigh | 0.66321 | 0.66321 | 0.66321 | 0.0 | 18.09 Comm | 0.02486 | 0.02486 | 0.02486 | 0.0 | 0.68 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.21044 | 0.21044 | 0.21044 | 0.0 | 5.74 Other | | 0.008786 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2143 ave 2143 max 2143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29780 ave 29780 max 29780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29780 Ave neighs/atom = 7.445 Neighbor list builds = 100 Dangerous builds = 100 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.479 | 5.479 | 5.479 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3122.0674 -3122.0674 -5204.3251 -5204.3251 4028.2686 4028.2686 719146.52 719146.52 -795.62795 -795.62795 4000 -4328.3409 -4328.3409 -5252.9579 -5252.9579 1788.7342 1788.7342 894458.75 894458.75 -450.89946 -450.89946 Loop time of 4.03714 on 1 procs for 1000 steps with 4000 atoms Performance: 21.401 ns/day, 1.121 hours/ns, 247.700 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9574 | 2.9574 | 2.9574 | 0.0 | 73.25 Neigh | 0.60511 | 0.60511 | 0.60511 | 0.0 | 14.99 Comm | 0.063764 | 0.063764 | 0.063764 | 0.0 | 1.58 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.38196 | 0.38196 | 0.38196 | 0.0 | 9.46 Other | | 0.02889 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1966 ave 1966 max 1966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24802 ave 24802 max 24802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24802 Ave neighs/atom = 6.2005 Neighbor list builds = 99 Dangerous builds = 97 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.504 | 5.504 | 5.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -4328.416 -4328.416 -5253.033 -5253.033 1788.7342 1788.7342 894458.75 894458.75 -451.40871 -451.40871 5000 -3304.4503 -3304.4503 -5360.9466 -5360.9466 3978.4317 3978.4317 1105642.7 1105642.7 -1970.7258 -1970.7258 Loop time of 3.04746 on 1 procs for 1000 steps with 4000 atoms Performance: 28.351 ns/day, 0.847 hours/ns, 328.142 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1971 | 2.1971 | 2.1971 | 0.0 | 72.10 Neigh | 0.42559 | 0.42559 | 0.42559 | 0.0 | 13.97 Comm | 0.062459 | 0.062459 | 0.062459 | 0.0 | 2.05 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35344 | 0.35344 | 0.35344 | 0.0 | 11.60 Other | | 0.008784 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1850 ave 1850 max 1850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21060 ave 21060 max 21060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21060 Ave neighs/atom = 5.265 Neighbor list builds = 99 Dangerous builds = 98 if "${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 = ${P}" flag: Temp = 3671.9456126554, Press = 588.854824465118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.532 | 5.532 | 5.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3304.4702 -3304.4702 -5360.9666 -5360.9666 3978.4317 3978.4317 1105642.7 1105642.7 -1971.2361 -1971.2361 6000 -1258.7463 -1258.7463 -5414.5249 -5414.5249 8039.6354 8039.6354 1357003.8 1357003.8 2550.4214 2550.4214 Loop time of 3.09129 on 1 procs for 1000 steps with 4000 atoms Performance: 27.949 ns/day, 0.859 hours/ns, 323.489 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1939 | 2.1939 | 2.1939 | 0.0 | 70.97 Neigh | 0.45914 | 0.45914 | 0.45914 | 0.0 | 14.85 Comm | 0.055068 | 0.055068 | 0.055068 | 0.0 | 1.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33458 | 0.33458 | 0.33458 | 0.0 | 10.82 Other | | 0.04861 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1722 ave 1722 max 1722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18398 ave 18398 max 18398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18398 Ave neighs/atom = 4.5995 Neighbor list builds = 99 Dangerous builds = 96 if "${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 = ${P}" flag: Temp = 3499.81150116392, Press = 943.576939225135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.563 | 5.563 | 5.563 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1258.7463 -1258.7463 -5414.5249 -5414.5249 8039.6354 8039.6354 1357003.8 1357003.8 2550.4214 2550.4214 7000 -5159.2486 -5159.2486 -5390.7485 -5390.7485 447.85218 447.85218 1691499.4 1691499.4 2371.4045 2371.4045 Loop time of 2.93872 on 1 procs for 1000 steps with 4000 atoms Performance: 29.401 ns/day, 0.816 hours/ns, 340.284 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0487 | 2.0487 | 2.0487 | 0.0 | 69.71 Neigh | 0.45456 | 0.45456 | 0.45456 | 0.0 | 15.47 Comm | 0.0502 | 0.0502 | 0.0502 | 0.0 | 1.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.37664 | 0.37664 | 0.37664 | 0.0 | 12.82 Other | | 0.008594 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1561 ave 1561 max 1561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16056 ave 16056 max 16056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16056 Ave neighs/atom = 4.014 Neighbor list builds = 98 Dangerous builds = 93 if "${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 = ${P}" flag: Temp = 3417.20619189901, Press = 1048.78195718828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.598 | 5.598 | 5.598 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -5159.2486 -5159.2486 -5390.7485 -5390.7485 447.85218 447.85218 1691499.4 1691499.4 2371.4045 2371.4045 8000 -5336.9303 -5336.9303 -5464.0277 -5464.0277 245.87849 245.87849 2017254.3 2017254.3 -178.72379 -178.72379 Loop time of 2.7868 on 1 procs for 1000 steps with 4000 atoms Performance: 31.003 ns/day, 0.774 hours/ns, 358.834 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9613 | 1.9613 | 1.9613 | 0.0 | 70.38 Neigh | 0.33718 | 0.33718 | 0.33718 | 0.0 | 12.10 Comm | 0.018997 | 0.018997 | 0.018997 | 0.0 | 0.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.44045 | 0.44045 | 0.44045 | 0.0 | 15.80 Other | | 0.02881 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1468 ave 1468 max 1468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14734 ave 14734 max 14734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14734 Ave neighs/atom = 3.6835 Neighbor list builds = 95 Dangerous builds = 88 if "${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 = ${P}" flag: Temp = 2955.24788401167, Press = 868.851103426047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.637 | 5.637 | 5.637 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -5336.9303 -5336.9303 -5464.0277 -5464.0277 245.87849 245.87849 2017254.3 2017254.3 -178.72379 -178.72379 9000 -4728.2505 -4728.2505 -5448.42 -5448.42 1393.2167 1393.2167 2360738.7 2360738.7 156.81022 156.81022 Loop time of 2.8443 on 1 procs for 1000 steps with 4000 atoms Performance: 30.377 ns/day, 0.790 hours/ns, 351.581 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9661 | 1.9661 | 1.9661 | 0.0 | 69.12 Neigh | 0.33791 | 0.33791 | 0.33791 | 0.0 | 11.88 Comm | 0.037976 | 0.037976 | 0.037976 | 0.0 | 1.34 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47335 | 0.47335 | 0.47335 | 0.0 | 16.64 Other | | 0.02897 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1370 ave 1370 max 1370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13728 ave 13728 max 13728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13728 Ave neighs/atom = 3.432 Neighbor list builds = 90 Dangerous builds = 76 if "${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 = ${P}" flag: Temp = 2673.58868876611, Press = 775.73090664992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.679 | 5.679 | 5.679 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -4728.2505 -4728.2505 -5448.42 -5448.42 1393.2167 1393.2167 2360738.7 2360738.7 156.81022 156.81022 10000 -5234.6433 -5234.6433 -5406.1388 -5406.1388 331.76965 331.76965 2709495.4 2709495.4 8.3758839 8.3758839 Loop time of 2.17371 on 1 procs for 1000 steps with 4000 atoms Performance: 39.748 ns/day, 0.604 hours/ns, 460.042 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3282 | 1.3282 | 1.3282 | 0.0 | 61.10 Neigh | 0.26781 | 0.26781 | 0.26781 | 0.0 | 12.32 Comm | 0.016495 | 0.016495 | 0.016495 | 0.0 | 0.76 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.55165 | 0.55165 | 0.55165 | 0.0 | 25.38 Other | | 0.009512 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1293 ave 1293 max 1293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13028 ave 13028 max 13028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13028 Ave neighs/atom = 3.257 Neighbor list builds = 84 Dangerous builds = 69 if "${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 = ${P}" flag: Temp = 2414.96642864464, Press = 684.448536554447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.725 | 5.725 | 5.725 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -5234.6433 -5234.6433 -5406.1388 -5406.1388 331.76965 331.76965 2709495.4 2709495.4 8.3758839 8.3758839 11000 -5323.0935 -5323.0935 -5459.1127 -5459.1127 263.13849 263.13849 3020702.5 3020702.5 11.733033 11.733033 Loop time of 2.694 on 1 procs for 1000 steps with 4000 atoms Performance: 32.071 ns/day, 0.748 hours/ns, 371.196 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7389 | 1.7389 | 1.7389 | 0.0 | 64.55 Neigh | 0.20639 | 0.20639 | 0.20639 | 0.0 | 7.66 Comm | 0.015564 | 0.015564 | 0.015564 | 0.0 | 0.58 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.72265 | 0.72265 | 0.72265 | 0.0 | 26.82 Other | | 0.01045 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12582 ave 12582 max 12582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12582 Ave neighs/atom = 3.1455 Neighbor list builds = 73 Dangerous builds = 51 if "${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 = ${P}" flag: Temp = 2171.78268911451, Press = 592.107954509446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.776 | 5.776 | 5.776 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -5323.0935 -5323.0935 -5459.1127 -5459.1127 263.13849 263.13849 3020702.5 3020702.5 11.733033 11.733033 12000 -5402.7749 -5402.7749 -5460.042 -5460.042 110.78704 110.78704 3271269.6 3271269.6 11.781991 11.781991 Loop time of 2.81121 on 1 procs for 1000 steps with 4000 atoms Performance: 30.734 ns/day, 0.781 hours/ns, 355.718 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8135 | 1.8135 | 1.8135 | 0.0 | 64.51 Neigh | 0.16924 | 0.16924 | 0.16924 | 0.0 | 6.02 Comm | 0.014506 | 0.014506 | 0.014506 | 0.0 | 0.52 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.74265 | 0.74265 | 0.74265 | 0.0 | 26.42 Other | | 0.0713 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1216 ave 1216 max 1216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12264 ave 12264 max 12264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12264 Ave neighs/atom = 3.066 Neighbor list builds = 61 Dangerous builds = 38 if "${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 = ${P}" flag: Temp = 1965.99268940839, Press = 517.153950657368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.803 | 5.803 | 5.803 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -5402.7749 -5402.7749 -5460.042 -5460.042 110.78704 110.78704 3271269.6 3271269.6 11.781991 11.781991 13000 -5443.2784 -5443.2784 -5446.4315 -5446.4315 6.099858 6.099858 3510417.4 3510417.4 1.3404008 1.3404008 Loop time of 2.67379 on 1 procs for 1000 steps with 4000 atoms Performance: 32.314 ns/day, 0.743 hours/ns, 374.000 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6486 | 1.6486 | 1.6486 | 0.0 | 61.66 Neigh | 0.19379 | 0.19379 | 0.19379 | 0.0 | 7.25 Comm | 0.032733 | 0.032733 | 0.032733 | 0.0 | 1.22 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.76586 | 0.76586 | 0.76586 | 0.0 | 28.64 Other | | 0.03278 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1179 ave 1179 max 1179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12050 ave 12050 max 12050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12050 Ave neighs/atom = 3.0125 Neighbor list builds = 40 Dangerous builds = 23 if "${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 = ${P}" flag: Temp = 1800.98963989272, Press = 466.46790344396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.831 | 5.831 | 5.831 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -5443.2784 -5443.2784 -5446.4315 -5446.4315 6.099858 6.099858 3510417.4 3510417.4 1.3404008 1.3404008 14000 -5376.1458 -5376.1458 -5436.1739 -5436.1739 116.12855 116.12855 3658024.5 3658024.5 7.8117009 7.8117009 Loop time of 2.80603 on 1 procs for 1000 steps with 4000 atoms Performance: 30.791 ns/day, 0.779 hours/ns, 356.376 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5556 | 1.5556 | 1.5556 | 0.0 | 55.44 Neigh | 0.11516 | 0.11516 | 0.11516 | 0.0 | 4.10 Comm | 0.012585 | 0.012585 | 0.012585 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 1.11 | 1.11 | 1.11 | 0.0 | 39.56 Other | | 0.01263 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1165 ave 1165 max 1165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11936 ave 11936 max 11936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11936 Ave neighs/atom = 2.984 Neighbor list builds = 38 Dangerous builds = 25 if "${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 = ${P}" flag: Temp = 1633.13164800316, Press = 419.890092719842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -5376.1458 -5376.1458 -5436.1739 -5436.1739 116.12855 116.12855 3658024.5 3658024.5 7.8117009 7.8117009 15000 -5374.8169 -5374.8169 -5428.8898 -5428.8898 104.60785 104.60785 3897203.4 3897203.4 30.178587 30.178587 Loop time of 2.94518 on 1 procs for 1000 steps with 4000 atoms Performance: 29.336 ns/day, 0.818 hours/ns, 339.538 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8205 | 1.8205 | 1.8205 | 0.0 | 61.81 Neigh | 0.12873 | 0.12873 | 0.12873 | 0.0 | 4.37 Comm | 0.031631 | 0.031631 | 0.031631 | 0.0 | 1.07 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.93112 | 0.93112 | 0.93112 | 0.0 | 31.62 Other | | 0.03312 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1130 ave 1130 max 1130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11804 ave 11804 max 11804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11804 Ave neighs/atom = 2.951 Neighbor list builds = 28 Dangerous builds = 16 if "${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 = ${P}" flag: Temp = 1508.2201056769, Press = 384.665702177764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -5374.8169 -5374.8169 -5428.8898 -5428.8898 104.60785 104.60785 3897203.4 3897203.4 30.178587 30.178587 16000 -5408.9054 -5408.9054 -5417.2908 -5417.2908 16.222176 16.222176 4134228.2 4134228.2 4.6277 4.6277 Loop time of 2.67382 on 1 procs for 1000 steps with 4000 atoms Performance: 32.313 ns/day, 0.743 hours/ns, 373.997 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6289 | 1.6289 | 1.6289 | 0.0 | 60.92 Neigh | 0.077682 | 0.077682 | 0.077682 | 0.0 | 2.91 Comm | 0.028711 | 0.028711 | 0.028711 | 0.0 | 1.07 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.92521 | 0.92521 | 0.92521 | 0.0 | 34.60 Other | | 0.01326 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1094 ave 1094 max 1094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11732 ave 11732 max 11732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11732 Ave neighs/atom = 2.933 Neighbor list builds = 28 Dangerous builds = 20 if "${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 = ${P}" flag: Temp = 1405.83142299311, Press = 354.375521110139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -5408.9054 -5408.9054 -5417.2908 -5417.2908 16.222176 16.222176 4134228.2 4134228.2 4.6277 4.6277 17000 -5002.5383 -5002.5383 -5398.0169 -5398.0169 765.08018 765.08018 4325924.8 4325924.8 31.33544 31.33544 Loop time of 2.68634 on 1 procs for 1000 steps with 4000 atoms Performance: 32.163 ns/day, 0.746 hours/ns, 372.253 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4707 | 1.4707 | 1.4707 | 0.0 | 54.75 Neigh | 0.021308 | 0.021308 | 0.021308 | 0.0 | 0.79 Comm | 0.010282 | 0.010282 | 0.010282 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.1698 | 1.1698 | 1.1698 | 0.0 | 43.55 Other | | 0.01421 | | | 0.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1080 ave 1080 max 1080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11666 ave 11666 max 11666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11666 Ave neighs/atom = 2.9165 Neighbor list builds = 15 Dangerous builds = 10 if "${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 = ${P}" flag: Temp = 1322.33766596082, Press = 327.656822156761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.922 | 5.922 | 5.922 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -5002.5383 -5002.5383 -5398.0169 -5398.0169 765.08018 765.08018 4325924.8 4325924.8 31.33544 31.33544 18000 -5290.2059 -5290.2059 -5394.6448 -5394.6448 202.04414 202.04414 4467219.1 4467219.1 24.171683 24.171683 Loop time of 2.70414 on 1 procs for 1000 steps with 4000 atoms Performance: 31.951 ns/day, 0.751 hours/ns, 369.804 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4167 | 1.4167 | 1.4167 | 0.0 | 52.39 Neigh | 0.09008 | 0.09008 | 0.09008 | 0.0 | 3.33 Comm | 0.051904 | 0.051904 | 0.051904 | 0.0 | 1.92 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 1.1126 | 1.1126 | 1.1126 | 0.0 | 41.14 Other | | 0.03288 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1068 ave 1068 max 1068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11592 ave 11592 max 11592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11592 Ave neighs/atom = 2.898 Neighbor list builds = 36 Dangerous builds = 14 if "${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 = ${P}" flag: Temp = 1236.11801788181, Press = 304.853820149502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.955 | 5.955 | 5.955 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -5290.2059 -5290.2059 -5394.6448 -5394.6448 202.04414 202.04414 4467219.1 4467219.1 24.171683 24.171683 19000 -5388.8903 -5388.8903 -5389.6206 -5389.6206 1.4128136 1.4128136 4758628.4 4758628.4 0.07127139 0.07127139 Loop time of 2.52868 on 1 procs for 1000 steps with 4000 atoms Performance: 34.168 ns/day, 0.702 hours/ns, 395.463 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5094 | 1.5094 | 1.5094 | 0.0 | 59.69 Neigh | 0.11907 | 0.11907 | 0.11907 | 0.0 | 4.71 Comm | 0.031629 | 0.031629 | 0.031629 | 0.0 | 1.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.83685 | 0.83685 | 0.83685 | 0.0 | 33.09 Other | | 0.03167 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1040 ave 1040 max 1040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11532 ave 11532 max 11532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11532 Ave neighs/atom = 2.883 Neighbor list builds = 45 Dangerous builds = 24 if "${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 = ${P}" flag: Temp = 1178.63246609393, Press = 287.534827762154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.989 | 5.989 | 5.989 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -5388.8903 -5388.8903 -5389.6206 -5389.6206 1.4128136 1.4128136 4758628.4 4758628.4 0.07127139 0.07127139 20000 -5337.6351 -5337.6351 -5337.909 -5337.909 0.52970929 0.52970929 4999422.8 4999422.8 -0.034104681 -0.034104681 Loop time of 2.66899 on 1 procs for 1000 steps with 4000 atoms Performance: 32.372 ns/day, 0.741 hours/ns, 374.673 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4642 | 1.4642 | 1.4642 | 0.0 | 54.86 Neigh | 0.08528 | 0.08528 | 0.08528 | 0.0 | 3.20 Comm | 0.050201 | 0.050201 | 0.050201 | 0.0 | 1.88 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.99519 | 0.99519 | 0.99519 | 0.0 | 37.29 Other | | 0.0741 | | | 2.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11368 ave 11368 max 11368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11368 Ave neighs/atom = 2.842 Neighbor list builds = 19 Dangerous builds = 13 if "${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 = ${P}" flag: Temp = 1125.55771512624, Press = 271.023053409575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.989 | 5.989 | 5.989 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -5337.6351 -5337.6351 -5337.909 -5337.909 0.52970929 0.52970929 4999422.8 4999422.8 -0.034104681 -0.034104681 21000 -5320.7993 -5320.7993 -5327.8374 -5327.8374 13.615652 13.615652 5280822.6 5280822.6 -0.62613749 -0.62613749 Loop time of 2.94331 on 1 procs for 1000 steps with 4000 atoms Performance: 29.355 ns/day, 0.818 hours/ns, 339.753 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8189 | 1.8189 | 1.8189 | 0.0 | 61.80 Neigh | 0.099962 | 0.099962 | 0.099962 | 0.0 | 3.40 Comm | 0.031659 | 0.031659 | 0.031659 | 0.0 | 1.08 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.96043 | 0.96043 | 0.96043 | 0.0 | 32.63 Other | | 0.03227 | | | 1.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 998 ave 998 max 998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11326 ave 11326 max 11326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11326 Ave neighs/atom = 2.8315 Neighbor list builds = 43 Dangerous builds = 28 if "${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 = ${P}" flag: Temp = 1078.69948408921, Press = 257.252515379351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.024 | 6.024 | 6.024 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -5320.7993 -5320.7993 -5327.8374 -5327.8374 13.615652 13.615652 5280822.6 5280822.6 -0.62613749 -0.62613749 22000 -5131.2274 -5131.2274 -5328.7009 -5328.7009 382.02585 382.02585 5488345.1 5488345.1 38.65359 38.65359 Loop time of 2.632 on 1 procs for 1000 steps with 4000 atoms Performance: 32.827 ns/day, 0.731 hours/ns, 379.939 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3372 | 1.3372 | 1.3372 | 0.0 | 50.80 Neigh | 0.10537 | 0.10537 | 0.10537 | 0.0 | 4.00 Comm | 0.031436 | 0.031436 | 0.031436 | 0.0 | 1.19 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.1057 | 1.1057 | 1.1057 | 0.0 | 42.01 Other | | 0.05233 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 992 ave 992 max 992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11308 ave 11308 max 11308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11308 Ave neighs/atom = 2.827 Neighbor list builds = 42 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 1028.20773350281, Press = 243.476570221967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.06 | 6.06 | 6.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -5131.2274 -5131.2274 -5328.7009 -5328.7009 382.02585 382.02585 5488345.1 5488345.1 38.65359 38.65359 23000 -4403.545 -4403.545 -5311.7113 -5311.7113 1756.9093 1756.9093 5954837 5954837 101.21735 101.21735 Loop time of 2.75974 on 1 procs for 1000 steps with 4000 atoms Performance: 31.307 ns/day, 0.767 hours/ns, 362.353 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5105 | 1.5105 | 1.5105 | 0.0 | 54.73 Neigh | 0.098968 | 0.098968 | 0.098968 | 0.0 | 3.59 Comm | 0.043896 | 0.043896 | 0.043896 | 0.0 | 1.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.0532 | 1.0532 | 1.0532 | 0.0 | 38.16 Other | | 0.05319 | | | 1.93 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 972 ave 972 max 972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11240 ave 11240 max 11240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11240 Ave neighs/atom = 2.81 Neighbor list builds = 29 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 1009.53177824274, Press = 233.45821084472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.098 | 6.098 | 6.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -4403.545 -4403.545 -5311.7113 -5311.7113 1756.9093 1756.9093 5954837 5954837 101.21735 101.21735 24000 -5301.1394 -5301.1394 -5301.2021 -5301.2021 0.12130542 0.12130542 6109277 6109277 0.071420854 0.071420854 Loop time of 2.71024 on 1 procs for 1000 steps with 4000 atoms Performance: 31.879 ns/day, 0.753 hours/ns, 368.971 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4613 | 1.4613 | 1.4613 | 0.0 | 53.92 Neigh | 0.12793 | 0.12793 | 0.12793 | 0.0 | 4.72 Comm | 0.029729 | 0.029729 | 0.029729 | 0.0 | 1.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.0472 | 1.0472 | 1.0472 | 0.0 | 38.64 Other | | 0.04398 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 962 ave 962 max 962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11186 ave 11186 max 11186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11186 Ave neighs/atom = 2.7965 Neighbor list builds = 20 Dangerous builds = 13 if "${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 = ${P}" flag: Temp = 964.309570692665, Press = 221.906865423991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.137 | 6.137 | 6.137 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -5301.1394 -5301.1394 -5301.2021 -5301.2021 0.12130542 0.12130542 6109277 6109277 0.071420854 0.071420854 25000 -5224.1576 -5224.1576 -5299.3543 -5299.3543 145.47324 145.47324 6377639 6377639 11.675006 11.675006 Loop time of 2.6185 on 1 procs for 1000 steps with 4000 atoms Performance: 32.996 ns/day, 0.727 hours/ns, 381.898 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6547 | 1.6547 | 1.6547 | 0.0 | 63.19 Neigh | 0.094047 | 0.094047 | 0.094047 | 0.0 | 3.59 Comm | 0.0099099 | 0.0099099 | 0.0099099 | 0.0 | 0.38 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.84582 | 0.84582 | 0.84582 | 0.0 | 32.30 Other | | 0.01402 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 949 ave 949 max 949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11164 ave 11164 max 11164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11164 Ave neighs/atom = 2.791 Neighbor list builds = 22 Dangerous builds = 14 if "${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 = ${P}" flag: Temp = 930.31100544371, Press = 212.052748929283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.178 | 6.178 | 6.178 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -5224.1576 -5224.1576 -5299.3543 -5299.3543 145.47324 145.47324 6377639 6377639 11.675006 11.675006 26000 -5261.127 -5261.127 -5270.985 -5270.985 19.071069 19.071069 6897803.3 6897803.3 0.7400753 0.7400753 Loop time of 2.85855 on 1 procs for 1000 steps with 4000 atoms Performance: 30.225 ns/day, 0.794 hours/ns, 349.828 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6083 | 1.6083 | 1.6083 | 0.0 | 56.26 Neigh | 0.13169 | 0.13169 | 0.13169 | 0.0 | 4.61 Comm | 0.050817 | 0.050817 | 0.050817 | 0.0 | 1.78 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.0549 | 1.0549 | 1.0549 | 0.0 | 36.90 Other | | 0.01282 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 924 ave 924 max 924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11100 ave 11100 max 11100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11100 Ave neighs/atom = 2.775 Neighbor list builds = 37 Dangerous builds = 31 if "${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 = ${P}" flag: Temp = 916.005282944093, Press = 204.589048429546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.22 | 6.22 | 6.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -5261.127 -5261.127 -5270.985 -5270.985 19.071069 19.071069 6897803.3 6897803.3 0.7400753 0.7400753 27000 -5261.1274 -5261.1274 -5261.5695 -5261.5695 0.85539429 0.85539429 7138478.1 7138478.1 0.30558389 0.30558389 Loop time of 2.68364 on 1 procs for 1000 steps with 4000 atoms Performance: 32.195 ns/day, 0.745 hours/ns, 372.629 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3418 | 1.3418 | 1.3418 | 0.0 | 50.00 Neigh | 0.093614 | 0.093614 | 0.093614 | 0.0 | 3.49 Comm | 0.0095508 | 0.0095508 | 0.0095508 | 0.0 | 0.36 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 1.2255 | 1.2255 | 1.2255 | 0.0 | 45.67 Other | | 0.01305 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 907 ave 907 max 907 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11024 ave 11024 max 11024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11024 Ave neighs/atom = 2.756 Neighbor list builds = 27 Dangerous builds = 19 if "${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 = ${P}" flag: Temp = 882.731491954179, Press = 195.612894738436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.263 | 6.263 | 6.263 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -5261.1274 -5261.1274 -5261.5695 -5261.5695 0.85539429 0.85539429 7138478.1 7138478.1 0.30558389 0.30558389 28000 -5243.6116 -5243.6116 -5243.8934 -5243.8934 0.54511473 0.54511473 7588281.4 7588281.4 0.090673162 0.090673162 Loop time of 2.97935 on 1 procs for 1000 steps with 4000 atoms Performance: 29.000 ns/day, 0.828 hours/ns, 335.644 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7871 | 1.7871 | 1.7871 | 0.0 | 59.98 Neigh | 0.052633 | 0.052633 | 0.052633 | 0.0 | 1.77 Comm | 0.0091224 | 0.0091224 | 0.0091224 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.0972 | 1.0972 | 1.0972 | 0.0 | 36.83 Other | | 0.03321 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 878 ave 878 max 878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10974 ave 10974 max 10974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10974 Ave neighs/atom = 2.7435 Neighbor list builds = 26 Dangerous builds = 18 if "${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 = ${P}" flag: Temp = 863.268526701073, Press = 188.513240027262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.308 | 6.308 | 6.308 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -5243.6116 -5243.6116 -5243.8934 -5243.8934 0.54511473 0.54511473 7588281.4 7588281.4 0.090673162 0.090673162 29000 -4961.398 -4961.398 -5238.1 -5238.1 535.29872 535.29872 8104546.5 8104546.5 34.114223 34.114223 Loop time of 2.73847 on 1 procs for 1000 steps with 4000 atoms Performance: 31.550 ns/day, 0.761 hours/ns, 365.167 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4376 | 1.4376 | 1.4376 | 0.0 | 52.50 Neigh | 0.14261 | 0.14261 | 0.14261 | 0.0 | 5.21 Comm | 0.0097156 | 0.0097156 | 0.0097156 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.0892 | 1.0892 | 1.0892 | 0.0 | 39.77 Other | | 0.05928 | | | 2.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 855 ave 855 max 855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10956 ave 10956 max 10956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10956 Ave neighs/atom = 2.739 Neighbor list builds = 33 Dangerous builds = 23 if "${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 = ${P}" flag: Temp = 846.311933290202, Press = 181.96306135733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.354 | 6.354 | 6.354 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -4961.398 -4961.398 -5238.1 -5238.1 535.29872 535.29872 8104546.5 8104546.5 34.114223 34.114223 30000 -5236.9097 -5236.9097 -5236.9241 -5236.9241 0.027884101 0.027884101 8488481.8 8488481.8 -0.021864878 -0.021864878 Loop time of 3.09339 on 1 procs for 1000 steps with 4000 atoms Performance: 27.931 ns/day, 0.859 hours/ns, 323.270 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7722 | 1.7722 | 1.7722 | 0.0 | 57.29 Neigh | 0.077002 | 0.077002 | 0.077002 | 0.0 | 2.49 Comm | 0.0092757 | 0.0092757 | 0.0092757 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.1882 | 1.1882 | 1.1882 | 0.0 | 38.41 Other | | 0.04663 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 838 ave 838 max 838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10946 ave 10946 max 10946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10946 Ave neighs/atom = 2.7365 Neighbor list builds = 27 Dangerous builds = 17 if "${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 = ${P}" flag: Temp = 824.716482684708, Press = 175.477557711837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.402 | 6.402 | 6.402 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -5236.9097 -5236.9097 -5236.9241 -5236.9241 0.027884101 0.027884101 8488481.8 8488481.8 -0.021864878 -0.021864878 31000 -5081.7327 -5081.7327 -5231.9319 -5231.9319 290.5704 290.5704 8800768.7 8800768.7 19.360061 19.360061 Loop time of 2.79949 on 1 procs for 1000 steps with 4000 atoms Performance: 30.863 ns/day, 0.778 hours/ns, 357.208 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.52 | 1.52 | 1.52 | 0.0 | 54.29 Neigh | 0.14813 | 0.14813 | 0.14813 | 0.0 | 5.29 Comm | 0.0097077 | 0.0097077 | 0.0097077 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.1091 | 1.1091 | 1.1091 | 0.0 | 39.62 Other | | 0.01256 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 829 ave 829 max 829 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10940 ave 10940 max 10940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10940 Ave neighs/atom = 2.735 Neighbor list builds = 35 Dangerous builds = 19 if "${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 = ${P}" flag: Temp = 801.441613078697, Press = 169.278220654985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.451 | 6.451 | 6.451 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -5081.7327 -5081.7327 -5231.9319 -5231.9319 290.5704 290.5704 8800768.7 8800768.7 19.360061 19.360061 32000 -5227.6857 -5227.6857 -5229.0955 -5229.0955 2.7273253 2.7273253 9442703.7 9442703.7 0.52885302 0.52885302 Loop time of 2.70974 on 1 procs for 1000 steps with 4000 atoms Performance: 31.885 ns/day, 0.753 hours/ns, 369.039 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3501 | 1.3501 | 1.3501 | 0.0 | 49.82 Neigh | 0.23029 | 0.23029 | 0.23029 | 0.0 | 8.50 Comm | 0.010551 | 0.010551 | 0.010551 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.1074 | 1.1074 | 1.1074 | 0.0 | 40.87 Other | | 0.01141 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 805 ave 805 max 805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10916 ave 10916 max 10916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10916 Ave neighs/atom = 2.729 Neighbor list builds = 52 Dangerous builds = 34 if "${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 = ${P}" flag: Temp = 786.459249073587, Press = 163.89507037042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.501 | 6.501 | 6.501 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -5227.6857 -5227.6857 -5229.0955 -5229.0955 2.7273253 2.7273253 9442703.7 9442703.7 0.52885302 0.52885302 33000 -5209.3332 -5209.3332 -5219.5252 -5219.5252 19.71713 19.71713 10078154 10078154 0.70370263 0.70370263 Loop time of 2.74551 on 1 procs for 1000 steps with 4000 atoms Performance: 31.470 ns/day, 0.763 hours/ns, 364.231 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3099 | 1.3099 | 1.3099 | 0.0 | 47.71 Neigh | 0.22168 | 0.22168 | 0.22168 | 0.0 | 8.07 Comm | 0.03189 | 0.03189 | 0.03189 | 0.0 | 1.16 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.152 | 1.152 | 1.152 | 0.0 | 41.96 Other | | 0.03002 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10878 ave 10878 max 10878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10878 Ave neighs/atom = 2.7195 Neighbor list builds = 73 Dangerous builds = 49 if "${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 = ${P}" flag: Temp = 770.749205182824, Press = 158.7507549813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -5209.3332 -5209.3332 -5219.5252 -5219.5252 19.71713 19.71713 10078154 10078154 0.70370263 0.70370263 34000 -5214.3073 -5214.3073 -5214.3079 -5214.3079 0.0011730593 0.0011730593 10692484 10692484 0.0018320452 0.0018320452 Loop time of 3.00133 on 1 procs for 1000 steps with 4000 atoms Performance: 28.787 ns/day, 0.834 hours/ns, 333.186 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7033 | 1.7033 | 1.7033 | 0.0 | 56.75 Neigh | 0.13788 | 0.13788 | 0.13788 | 0.0 | 4.59 Comm | 0.010734 | 0.010734 | 0.010734 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.118 | 1.118 | 1.118 | 0.0 | 37.25 Other | | 0.03144 | | | 1.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 766 ave 766 max 766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10864 ave 10864 max 10864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10864 Ave neighs/atom = 2.716 Neighbor list builds = 55 Dangerous builds = 42 if "${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 = ${P}" flag: Temp = 758.291290807159, Press = 153.931222083056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -5214.3073 -5214.3073 -5214.3079 -5214.3079 0.0011730593 0.0011730593 10692484 10692484 0.0018320452 0.0018320452 35000 -5199.146 -5199.146 -5199.1804 -5199.1804 0.066640246 0.066640246 11284792 11284792 -0.060534863 -0.060534863 Loop time of 2.69738 on 1 procs for 1000 steps with 4000 atoms Performance: 32.031 ns/day, 0.749 hours/ns, 370.731 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3595 | 1.3595 | 1.3595 | 0.0 | 50.40 Neigh | 0.041089 | 0.041089 | 0.041089 | 0.0 | 1.52 Comm | 0.027997 | 0.027997 | 0.027997 | 0.0 | 1.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.2345 | 1.2345 | 1.2345 | 0.0 | 45.77 Other | | 0.0342 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 749 ave 749 max 749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10810 ave 10810 max 10810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10810 Ave neighs/atom = 2.7025 Neighbor list builds = 15 Dangerous builds = 9 if "${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 = ${P}" flag: Temp = 747.023840033515, Press = 149.922180528512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.719 | 6.719 | 6.719 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -5199.146 -5199.146 -5199.1804 -5199.1804 0.066640246 0.066640246 11284792 11284792 -0.060534863 -0.060534863 36000 -5186.8734 -5186.8734 -5187.1544 -5187.1544 0.54361759 0.54361759 11750959 11750959 0.10003903 0.10003903 Loop time of 2.66168 on 1 procs for 1000 steps with 4000 atoms Performance: 32.461 ns/day, 0.739 hours/ns, 375.703 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5164 | 1.5164 | 1.5164 | 0.0 | 56.97 Neigh | 0.035821 | 0.035821 | 0.035821 | 0.0 | 1.35 Comm | 0.0076215 | 0.0076215 | 0.0076215 | 0.0 | 0.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.0874 | 1.0874 | 1.0874 | 0.0 | 40.85 Other | | 0.01433 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 738 ave 738 max 738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10764 ave 10764 max 10764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10764 Ave neighs/atom = 2.691 Neighbor list builds = 11 Dangerous builds = 6 if "${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 = ${P}" flag: Temp = 733.105612270218, Press = 145.539473370129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.778 | 6.778 | 6.778 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -5186.8734 -5186.8734 -5187.1544 -5187.1544 0.54361759 0.54361759 11750959 11750959 0.10003903 0.10003903 37000 -5178.3336 -5178.3336 -5178.4977 -5178.4977 0.31745162 0.31745162 12217943 12217943 -0.12867604 -0.12867604 Loop time of 2.63758 on 1 procs for 1000 steps with 4000 atoms Performance: 32.757 ns/day, 0.733 hours/ns, 379.136 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2487 | 1.2487 | 1.2487 | 0.0 | 47.34 Neigh | 0.08162 | 0.08162 | 0.08162 | 0.0 | 3.09 Comm | 0.047976 | 0.047976 | 0.047976 | 0.0 | 1.82 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.1851 | 1.1851 | 1.1851 | 0.0 | 44.93 Other | | 0.07422 | | | 2.81 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 732 ave 732 max 732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10756 ave 10756 max 10756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10756 Ave neighs/atom = 2.689 Neighbor list builds = 15 Dangerous builds = 10 if "${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 = ${P}" flag: Temp = 719.900536760602, Press = 141.407699298932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.838 | 6.838 | 6.838 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -5178.3336 -5178.3336 -5178.4977 -5178.4977 0.31745162 0.31745162 12217943 12217943 -0.12867604 -0.12867604 38000 -5036.3391 -5036.3391 -5173.6838 -5173.6838 265.70273 265.70273 13024107 13024107 14.028618 14.028618 Loop time of 2.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 31.709 ns/day, 0.757 hours/ns, 366.999 timesteps/s 45.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4121 | 1.4121 | 1.4121 | 0.0 | 51.82 Neigh | 0.11104 | 0.11104 | 0.11104 | 0.0 | 4.08 Comm | 0.0097899 | 0.0097899 | 0.0097899 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.1405 | 1.1405 | 1.1405 | 0.0 | 41.85 Other | | 0.05143 | | | 1.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 716 ave 716 max 716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10738 ave 10738 max 10738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10738 Ave neighs/atom = 2.6845 Neighbor list builds = 51 Dangerous builds = 34 if "${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 = ${P}" flag: Temp = 710.216046858267, Press = 137.649479692527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.9 | 6.9 | 6.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -5036.3391 -5036.3391 -5173.6838 -5173.6838 265.70273 265.70273 13024107 13024107 14.028618 14.028618 39000 -5160.0203 -5160.0203 -5162.3949 -5162.3949 4.5938485 4.5938485 13703734 13703734 0.038534555 0.038534555 Loop time of 2.60286 on 1 procs for 1000 steps with 4000 atoms Performance: 33.194 ns/day, 0.723 hours/ns, 384.192 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4053 | 1.4053 | 1.4053 | 0.0 | 53.99 Neigh | 0.059003 | 0.059003 | 0.059003 | 0.0 | 2.27 Comm | 0.028362 | 0.028362 | 0.028362 | 0.0 | 1.09 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.097 | 1.097 | 1.097 | 0.0 | 42.15 Other | | 0.01313 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10716 ave 10716 max 10716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10716 Ave neighs/atom = 2.679 Neighbor list builds = 27 Dangerous builds = 16 if "${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 = ${P}" flag: Temp = 699.50964341584, Press = 133.99016220828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.963 | 6.963 | 6.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -5160.0203 -5160.0203 -5162.3949 -5162.3949 4.5938485 4.5938485 13703734 13703734 0.038534555 0.038534555 40000 -5155.2836 -5155.2836 -5155.2839 -5155.2839 0.0004985169 0.0004985169 14205648 14205648 -0.014704684 -0.014704684 Loop time of 2.7841 on 1 procs for 1000 steps with 4000 atoms Performance: 31.033 ns/day, 0.773 hours/ns, 359.183 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6029 | 1.6029 | 1.6029 | 0.0 | 57.57 Neigh | 0.031108 | 0.031108 | 0.031108 | 0.0 | 1.12 Comm | 0.0079722 | 0.0079722 | 0.0079722 | 0.0 | 0.29 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 1.1085 | 1.1085 | 1.1085 | 0.0 | 39.81 Other | | 0.03364 | | | 1.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 695 ave 695 max 695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10694 ave 10694 max 10694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10694 Ave neighs/atom = 2.6735 Neighbor list builds = 21 Dangerous builds = 17 if "${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 = ${P}" flag: Temp = 687.913221765201, Press = 130.482325121199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.028 | 7.028 | 7.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -5155.2836 -5155.2836 -5155.2839 -5155.2839 0.0004985169 0.0004985169 14205648 14205648 -0.014704684 -0.014704684 41000 -5122.5938 -5122.5938 -5122.8014 -5122.8014 0.40164733 0.40164733 15029883 15029883 -0.0470358 -0.0470358 Loop time of 2.6769 on 1 procs for 1000 steps with 4000 atoms Performance: 32.276 ns/day, 0.744 hours/ns, 373.566 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4612 | 1.4612 | 1.4612 | 0.0 | 54.59 Neigh | 0.049192 | 0.049192 | 0.049192 | 0.0 | 1.84 Comm | 0.0077279 | 0.0077279 | 0.0077279 | 0.0 | 0.29 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 1.1252 | 1.1252 | 1.1252 | 0.0 | 42.04 Other | | 0.03352 | | | 1.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 684 ave 684 max 684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10580 ave 10580 max 10580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10580 Ave neighs/atom = 2.645 Neighbor list builds = 19 Dangerous builds = 11 if "${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 = ${P}" flag: Temp = 686.277531711013, Press = 127.397236656708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.164 | 7.164 | 7.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -5122.5938 -5122.5938 -5122.8014 -5122.8014 0.40164733 0.40164733 15029883 15029883 -0.0470358 -0.0470358 42000 -5059.85 -5059.85 -5104.0334 -5104.0334 85.475766 85.475766 15606054 15606054 3.0487846 3.0487846 Loop time of 2.79137 on 1 procs for 1000 steps with 4000 atoms Performance: 30.952 ns/day, 0.775 hours/ns, 358.247 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5128 | 1.5128 | 1.5128 | 0.0 | 54.20 Neigh | 0.12456 | 0.12456 | 0.12456 | 0.0 | 4.46 Comm | 0.0084233 | 0.0084233 | 0.0084233 | 0.0 | 0.30 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.1122 | 1.1122 | 1.1122 | 0.0 | 39.85 Other | | 0.03326 | | | 1.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 669 ave 669 max 669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10538 ave 10538 max 10538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10538 Ave neighs/atom = 2.6345 Neighbor list builds = 30 Dangerous builds = 14 if "${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 = ${P}" flag: Temp = 674.21853690027, Press = 124.187977559688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.235 | 7.235 | 7.235 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -5059.85 -5059.85 -5104.0334 -5104.0334 85.475766 85.475766 15606054 15606054 3.0487846 3.0487846 43000 -4475.849 -4475.849 -5098.4807 -5098.4807 1204.5233 1204.5233 16550571 16550571 39.184747 39.184747 Loop time of 2.99569 on 1 procs for 1000 steps with 4000 atoms Performance: 28.841 ns/day, 0.832 hours/ns, 333.813 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.509 | 1.509 | 1.509 | 0.0 | 50.37 Neigh | 0.22179 | 0.22179 | 0.22179 | 0.0 | 7.40 Comm | 0.031292 | 0.031292 | 0.031292 | 0.0 | 1.04 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.2038 | 1.2038 | 1.2038 | 0.0 | 40.19 Other | | 0.02974 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 654 ave 654 max 654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10506 ave 10506 max 10506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10506 Ave neighs/atom = 2.6265 Neighbor list builds = 79 Dangerous builds = 50 if "${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 = ${P}" flag: Temp = 665.186986166975, Press = 121.220387864841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.307 | 7.307 | 7.307 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -4475.849 -4475.849 -5098.4807 -5098.4807 1204.5233 1204.5233 16550571 16550571 39.184747 39.184747 44000 -4484.1675 -4484.1675 -5089.9363 -5089.9363 1171.9008 1171.9008 17584449 17584449 37.234857 37.234857 Loop time of 2.87147 on 1 procs for 1000 steps with 4000 atoms Performance: 30.089 ns/day, 0.798 hours/ns, 348.253 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5203 | 1.5203 | 1.5203 | 0.0 | 52.94 Neigh | 0.21817 | 0.21817 | 0.21817 | 0.0 | 7.60 Comm | 0.030101 | 0.030101 | 0.030101 | 0.0 | 1.05 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 1.0921 | 1.0921 | 1.0921 | 0.0 | 38.03 Other | | 0.01078 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10498 ave 10498 max 10498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10498 Ave neighs/atom = 2.6245 Neighbor list builds = 62 Dangerous builds = 32 if "${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 = ${P}" flag: Temp = 656.737763053058, Press = 118.387083806352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.457 | 7.457 | 7.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -4484.1675 -4484.1675 -5089.9363 -5089.9363 1171.9008 1171.9008 17584449 17584449 37.234857 37.234857 45000 -5089.2948 -5089.2948 -5089.2988 -5089.2988 0.0078577236 0.0078577236 18723923 18723923 0.12855617 0.12855617 Loop time of 2.64366 on 1 procs for 1000 steps with 4000 atoms Performance: 32.682 ns/day, 0.734 hours/ns, 378.263 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3859 | 1.3859 | 1.3859 | 0.0 | 52.42 Neigh | 0.081043 | 0.081043 | 0.081043 | 0.0 | 3.07 Comm | 0.028595 | 0.028595 | 0.028595 | 0.0 | 1.08 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.1058 | 1.1058 | 1.1058 | 0.0 | 41.83 Other | | 0.04237 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 625 ave 625 max 625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10486 ave 10486 max 10486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10486 Ave neighs/atom = 2.6215 Neighbor list builds = 39 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 648.474935222369, Press = 115.668359461339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.535 | 7.535 | 7.535 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -5089.2948 -5089.2948 -5089.2988 -5089.2988 0.0078577236 0.0078577236 18723923 18723923 0.12855617 0.12855617 46000 -4845.3599 -4845.3599 -5085.7275 -5085.7275 465.00744 465.00744 19529917 19529917 11.899115 11.899115 Loop time of 1.79452 on 1 procs for 1000 steps with 4000 atoms Performance: 48.147 ns/day, 0.498 hours/ns, 557.253 timesteps/s 67.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.95129 | 0.95129 | 0.95129 | 0.0 | 53.01 Neigh | 0.062799 | 0.062799 | 0.062799 | 0.0 | 3.50 Comm | 0.0085013 | 0.0085013 | 0.0085013 | 0.0 | 0.47 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.7586 | 0.7586 | 0.7586 | 0.0 | 42.27 Other | | 0.0133 | | | 0.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10486 ave 10486 max 10486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10486 Ave neighs/atom = 2.6215 Neighbor list builds = 28 Dangerous builds = 17 if "${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 = ${P}" flag: Temp = 639.331530521079, Press = 113.039394905847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.615 | 7.615 | 7.615 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -4845.3599 -4845.3599 -5085.7275 -5085.7275 465.00744 465.00744 19529917 19529917 11.899115 11.899115 47000 -5066.5437 -5066.5437 -5066.5708 -5066.5708 0.05238716 0.05238716 21141700 21141700 -0.082375968 -0.082375968 Loop time of 2.81533 on 1 procs for 1000 steps with 4000 atoms Performance: 30.689 ns/day, 0.782 hours/ns, 355.199 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4353 | 1.4353 | 1.4353 | 0.0 | 50.98 Neigh | 0.076976 | 0.076976 | 0.076976 | 0.0 | 2.73 Comm | 0.0078442 | 0.0078442 | 0.0078442 | 0.0 | 0.28 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.2821 | 1.2821 | 1.2821 | 0.0 | 45.54 Other | | 0.0131 | | | 0.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 593 ave 593 max 593 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10434 ave 10434 max 10434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10434 Ave neighs/atom = 2.6085 Neighbor list builds = 28 Dangerous builds = 20 if "${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 = ${P}" flag: Temp = 638.615615960277, Press = 110.711492367916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.78 | 7.78 | 7.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -5066.5437 -5066.5437 -5066.5708 -5066.5708 0.05238716 0.05238716 21141700 21141700 -0.082375968 -0.082375968 48000 -5059.1161 -5059.1161 -5059.1162 -5059.1162 3.8849062e-05 3.8849062e-05 21728595 21728595 -0.0018372853 -0.0018372853 Loop time of 2.8022 on 1 procs for 1000 steps with 4000 atoms Performance: 30.833 ns/day, 0.778 hours/ns, 356.862 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3641 | 1.3641 | 1.3641 | 0.0 | 48.68 Neigh | 0.043346 | 0.043346 | 0.043346 | 0.0 | 1.55 Comm | 0.0069542 | 0.0069542 | 0.0069542 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.3031 | 1.3031 | 1.3031 | 0.0 | 46.50 Other | | 0.0847 | | | 3.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 584 ave 584 max 584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10408 ave 10408 max 10408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10408 Ave neighs/atom = 2.602 Neighbor list builds = 13 Dangerous builds = 5 if "${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 = ${P}" flag: Temp = 630.546342178303, Press = 108.302088336706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -5059.1161 -5059.1161 -5059.1162 -5059.1162 3.8849062e-05 3.8849062e-05 21728595 21728595 -0.0018372853 -0.0018372853 49000 -5031.9795 -5031.9795 -5033.4633 -5033.4633 2.870402 2.870402 22960119 22960119 0.16697023 0.16697023 Loop time of 2.6563 on 1 procs for 1000 steps with 4000 atoms Performance: 32.526 ns/day, 0.738 hours/ns, 376.463 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3113 | 1.3113 | 1.3113 | 0.0 | 49.37 Neigh | 0.050388 | 0.050388 | 0.050388 | 0.0 | 1.90 Comm | 0.007024 | 0.007024 | 0.007024 | 0.0 | 0.26 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 1.2535 | 1.2535 | 1.2535 | 0.0 | 47.19 Other | | 0.03401 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 570 ave 570 max 570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10334 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10334 Ave neighs/atom = 2.5835 Neighbor list builds = 17 Dangerous builds = 8 if "${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 = ${P}" flag: Temp = 628.850725264585, Press = 106.207988388285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.043 | 8.043 | 8.043 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -5031.9795 -5031.9795 -5033.4633 -5033.4633 2.870402 2.870402 22960119 22960119 0.16697023 0.16697023 50000 -4957.0593 -4957.0593 -5022.3915 -5022.3915 126.38957 126.38957 24209658 24209658 3.1220426 3.1220426 Loop time of 2.99575 on 1 procs for 1000 steps with 4000 atoms Performance: 28.841 ns/day, 0.832 hours/ns, 333.806 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4432 | 1.4432 | 1.4432 | 0.0 | 48.17 Neigh | 0.21526 | 0.21526 | 0.21526 | 0.0 | 7.19 Comm | 0.0092621 | 0.0092621 | 0.0092621 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.3163 | 1.3163 | 1.3163 | 0.0 | 43.94 Other | | 0.01174 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10312 ave 10312 max 10312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10312 Ave neighs/atom = 2.578 Neighbor list builds = 54 Dangerous builds = 36 if "${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 = ${P}" flag: Temp = 622.587854798889, Press = 104.002022394506 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.135 | 8.135 | 8.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -4957.0593 -4957.0593 -5022.3915 -5022.3915 126.38957 126.38957 24209658 24209658 3.1220426 3.1220426 51000 -5011.5923 -5011.5923 -5011.5926 -5011.5926 0.00053252895 0.00053252895 25864592 25864592 0.06342888 0.06342888 Loop time of 3.19366 on 1 procs for 1000 steps with 4000 atoms Performance: 27.054 ns/day, 0.887 hours/ns, 313.121 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5615 | 1.5615 | 1.5615 | 0.0 | 48.90 Neigh | 0.21267 | 0.21267 | 0.21267 | 0.0 | 6.66 Comm | 0.049145 | 0.049145 | 0.049145 | 0.0 | 1.54 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 1.3385 | 1.3385 | 1.3385 | 0.0 | 41.91 Other | | 0.03173 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 544 ave 544 max 544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10284 ave 10284 max 10284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10284 Ave neighs/atom = 2.571 Neighbor list builds = 51 Dangerous builds = 22 if "${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 = ${P}" flag: Temp = 620.244995202787, Press = 101.98789507925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.324 | 8.324 | 8.324 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -5011.5923 -5011.5923 -5011.5926 -5011.5926 0.00053252895 0.00053252895 25864592 25864592 0.06342888 0.06342888 52000 -4959.2166 -4959.2166 -4963.9237 -4963.9237 9.1062642 9.1062642 27857715 27857715 -12.508226 -12.508226 Loop time of 2.73381 on 1 procs for 1000 steps with 4000 atoms Performance: 31.604 ns/day, 0.759 hours/ns, 365.789 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3546 | 1.3546 | 1.3546 | 0.0 | 49.55 Neigh | 0.094552 | 0.094552 | 0.094552 | 0.0 | 3.46 Comm | 0.016385 | 0.016385 | 0.016385 | 0.0 | 0.60 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 1.2343 | 1.2343 | 1.2343 | 0.0 | 45.15 Other | | 0.03397 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10168 ave 10168 max 10168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10168 Ave neighs/atom = 2.542 Neighbor list builds = 13 Dangerous builds = 10 if "${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 = ${P}" flag: Temp = 624.621499242525, Press = 100.113594775317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -4959.2166 -4959.2166 -4963.9237 -4963.9237 9.1062642 9.1062642 27857715 27857715 -12.508226 -12.508226 53000 -4955.0856 -4955.0856 -4960.6445 -4960.6445 10.754048 10.754048 27825643 27825643 -0.55785484 -0.55785484 Loop time of 2.57385 on 1 procs for 1000 steps with 4000 atoms Performance: 33.568 ns/day, 0.715 hours/ns, 388.523 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3777 | 1.3777 | 1.3777 | 0.0 | 53.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015465 | 0.015465 | 0.015465 | 0.0 | 0.60 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 1.1257 | 1.1257 | 1.1257 | 0.0 | 43.74 Other | | 0.05498 | | | 2.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 528 ave 528 max 528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10168 ave 10168 max 10168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10168 Ave neighs/atom = 2.542 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 611.644321636799, Press = 98.0262361254651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.522 | 8.522 | 8.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -4955.0856 -4955.0856 -4960.6445 -4960.6445 10.754048 10.754048 27825643 27825643 -0.55785484 -0.55785484 54000 -4927.9186 -4927.9186 -4929.4339 -4929.4339 2.9314976 2.9314976 29818192 29818192 -0.16073354 -0.16073354 Loop time of 3.02773 on 1 procs for 1000 steps with 4000 atoms Performance: 28.536 ns/day, 0.841 hours/ns, 330.280 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4269 | 1.4269 | 1.4269 | 0.0 | 47.13 Neigh | 0.1547 | 0.1547 | 0.1547 | 0.0 | 5.11 Comm | 0.0070529 | 0.0070529 | 0.0070529 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.407 | 1.407 | 1.407 | 0.0 | 46.47 Other | | 0.0321 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 518 ave 518 max 518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10058 ave 10058 max 10058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10058 Ave neighs/atom = 2.5145 Neighbor list builds = 29 Dangerous builds = 19 if "${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 = ${P}" flag: Temp = 610.982037959303, Press = 96.28739452102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.729 | 8.729 | 8.729 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -4927.9186 -4927.9186 -4929.4339 -4929.4339 2.9314976 2.9314976 29818192 29818192 -0.16073354 -0.16073354 55000 -4918.9565 -4918.9565 -4919.2798 -4919.2798 0.62528695 0.62528695 31690641 31690641 0.41659823 0.41659823 Loop time of 2.93646 on 1 procs for 1000 steps with 4000 atoms Performance: 29.423 ns/day, 0.816 hours/ns, 340.546 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3493 | 1.3493 | 1.3493 | 0.0 | 45.95 Neigh | 0.23595 | 0.23595 | 0.23595 | 0.0 | 8.04 Comm | 0.0083885 | 0.0083885 | 0.0083885 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 1.2715 | 1.2715 | 1.2715 | 0.0 | 43.30 Other | | 0.07133 | | | 2.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 500 ave 500 max 500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10032 ave 10032 max 10032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10032 Ave neighs/atom = 2.508 Neighbor list builds = 51 Dangerous builds = 30 if "${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 = ${P}" flag: Temp = 606.421579197546, Press = 94.4991503769436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.944 | 8.944 | 8.944 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -4918.9565 -4918.9565 -4919.2798 -4919.2798 0.62528695 0.62528695 31690641 31690641 0.41659823 0.41659823 56000 -4916.6638 -4916.6638 -4917.8486 -4917.8486 2.2919761 2.2919761 32961014 32961014 -0.39191008 -0.39191008 Loop time of 2.8687 on 1 procs for 1000 steps with 4000 atoms Performance: 30.118 ns/day, 0.797 hours/ns, 348.590 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3121 | 1.3121 | 1.3121 | 0.0 | 45.74 Neigh | 0.11115 | 0.11115 | 0.11115 | 0.0 | 3.87 Comm | 0.027024 | 0.027024 | 0.027024 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 1.365 | 1.365 | 1.365 | 0.0 | 47.58 Other | | 0.05341 | | | 1.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 496 ave 496 max 496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10006 ave 10006 max 10006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10006 Ave neighs/atom = 2.5015 Neighbor list builds = 27 Dangerous builds = 17 if "${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 = ${P}" flag: Temp = 599.060627233273, Press = 92.7250959569036 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.055 | 9.055 | 9.055 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -4916.6638 -4916.6638 -4917.8486 -4917.8486 2.2919761 2.2919761 32961014 32961014 -0.39191008 -0.39191008 57000 -3734.2202 -3734.2202 -4891.3412 -4891.3412 2238.5291 2238.5291 34548119 34548119 34.741649 34.741649 Loop time of 2.98789 on 1 procs for 1000 steps with 4000 atoms Performance: 28.917 ns/day, 0.830 hours/ns, 334.684 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5916 | 1.5916 | 1.5916 | 0.0 | 53.27 Neigh | 0.14658 | 0.14658 | 0.14658 | 0.0 | 4.91 Comm | 0.0070531 | 0.0070531 | 0.0070531 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 1.1889 | 1.1889 | 1.1889 | 0.0 | 39.79 Other | | 0.05363 | | | 1.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 487 ave 487 max 487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9942 ave 9942 max 9942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9942 Ave neighs/atom = 2.4855 Neighbor list builds = 28 Dangerous builds = 18 if "${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 = ${P}" flag: Temp = 594.414232343735, Press = 91.0520651873464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.284 | 9.284 | 9.284 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3734.2202 -3734.2202 -4891.3412 -4891.3412 2238.5291 2238.5291 34548119 34548119 34.741649 34.741649 58000 -4868.0163 -4868.0163 -4868.4094 -4868.4094 0.76031924 0.76031924 37281139 37281139 0.0074348789 0.0074348789 Loop time of 2.71899 on 1 procs for 1000 steps with 4000 atoms Performance: 31.777 ns/day, 0.755 hours/ns, 367.784 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3606 | 1.3606 | 1.3606 | 0.0 | 50.04 Neigh | 0.10983 | 0.10983 | 0.10983 | 0.0 | 4.04 Comm | 0.0070646 | 0.0070646 | 0.0070646 | 0.0 | 0.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 1.2292 | 1.2292 | 1.2292 | 0.0 | 45.21 Other | | 0.01219 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 475 ave 475 max 475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9846 ave 9846 max 9846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9846 Ave neighs/atom = 2.4615 Neighbor list builds = 36 Dangerous builds = 24 if "${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 = ${P}" flag: Temp = 592.607139364242, Press = 89.4577209595638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.522 | 9.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -4868.0163 -4868.0163 -4868.4094 -4868.4094 0.76031924 0.76031924 37281139 37281139 0.0074348789 0.0074348789 59000 -4863.4963 -4863.4963 -4863.5164 -4863.5164 0.038903283 0.038903283 38259621 38259621 -0.0077154291 -0.0077154291 Loop time of 2.86349 on 1 procs for 1000 steps with 4000 atoms Performance: 30.173 ns/day, 0.795 hours/ns, 349.224 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4863 | 1.4863 | 1.4863 | 0.0 | 51.91 Neigh | 0.02244 | 0.02244 | 0.02244 | 0.0 | 0.78 Comm | 0.045887 | 0.045887 | 0.045887 | 0.0 | 1.60 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 1.2944 | 1.2944 | 1.2944 | 0.0 | 45.20 Other | | 0.0144 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 470 ave 470 max 470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9820 ave 9820 max 9820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9820 Ave neighs/atom = 2.455 Neighbor list builds = 10 Dangerous builds = 5 if "${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 = ${P}" flag: Temp = 586.375832965408, Press = 87.7836925156669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.645 | 9.645 | 9.645 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -4863.4963 -4863.4963 -4863.5164 -4863.5164 0.038903283 0.038903283 38259621 38259621 -0.0077154291 -0.0077154291 60000 -4856.8592 -4856.8592 -4856.8603 -4856.8603 0.0022251498 0.0022251498 39843988 39843988 0.026453145 0.026453145 Loop time of 2.86897 on 1 procs for 1000 steps with 4000 atoms Performance: 30.115 ns/day, 0.797 hours/ns, 348.557 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.449 | 1.449 | 1.449 | 0.0 | 50.51 Neigh | 0.040081 | 0.040081 | 0.040081 | 0.0 | 1.40 Comm | 0.005631 | 0.005631 | 0.005631 | 0.0 | 0.20 Output | 0.02007 | 0.02007 | 0.02007 | 0.0 | 0.70 Modify | 1.3398 | 1.3398 | 1.3398 | 0.0 | 46.70 Other | | 0.0144 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 460 ave 460 max 460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9796 ave 9796 max 9796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9796 Ave neighs/atom = 2.449 Neighbor list builds = 9 Dangerous builds = 6 if "${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 = ${P}" flag: Temp = 581.218329235285, Press = 86.3080206406292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.77 | 9.77 | 9.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -4856.8592 -4856.8592 -4856.8603 -4856.8603 0.0022251498 0.0022251498 39843988 39843988 0.026453145 0.026453145 61000 -4838.0054 -4838.0054 -4838.0058 -4838.0058 0.0008728307 0.0008728307 42392296 42392296 0.0032082717 0.0032082717 Loop time of 2.7837 on 1 procs for 1000 steps with 4000 atoms Performance: 31.038 ns/day, 0.773 hours/ns, 359.234 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2076 | 1.2076 | 1.2076 | 0.0 | 43.38 Neigh | 0.11491 | 0.11491 | 0.11491 | 0.0 | 4.13 Comm | 0.026993 | 0.026993 | 0.026993 | 0.0 | 0.97 Output | 0.0087259 | 0.0087259 | 0.0087259 | 0.0 | 0.31 Modify | 1.3706 | 1.3706 | 1.3706 | 0.0 | 49.24 Other | | 0.05488 | | | 1.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 449 ave 449 max 449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9726 ave 9726 max 9726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9726 Ave neighs/atom = 2.4315 Neighbor list builds = 25 Dangerous builds = 19 if "${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 = ${P}" flag: Temp = 579.006752912859, Press = 84.871255452748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.03 | 10.03 | 10.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -4838.0054 -4838.0054 -4838.0058 -4838.0058 0.0008728307 0.0008728307 42392296 42392296 0.0032082717 0.0032082717 62000 -4834.3629 -4834.3629 -4834.3652 -4834.3652 0.0044565369 0.0044565369 44306086 44306086 -0.0036026407 -0.0036026407 Loop time of 2.97695 on 1 procs for 1000 steps with 4000 atoms Performance: 29.023 ns/day, 0.827 hours/ns, 335.915 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5961 | 1.5961 | 1.5961 | 0.0 | 53.62 Neigh | 0.099089 | 0.099089 | 0.099089 | 0.0 | 3.33 Comm | 0.046012 | 0.046012 | 0.046012 | 0.0 | 1.55 Output | 7.2002e-05 | 7.2002e-05 | 7.2002e-05 | 0.0 | 0.00 Modify | 1.2018 | 1.2018 | 1.2018 | 0.0 | 40.37 Other | | 0.03387 | | | 1.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 444 ave 444 max 444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9720 ave 9720 max 9720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9720 Ave neighs/atom = 2.43 Neighbor list builds = 18 Dangerous builds = 13 if "${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 44306085.6883853 A^3 has become larger than 43614207.5679625 A^3. Aborting calculation. Total wall time: 0:03:02