# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.246869719028479*${_u_distance} variable latticeconst_converted equal 5.246869719028479*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24686971902848 Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4687 52.4687 52.4687) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000458956 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Truncated_Nguyen_2005_Ar__MO_398194508715_001 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144444.444190373 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(1*1*${_u_distance}) variable V0_metal equal 144444.444190373/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144444.444190373*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144444.444190373 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.4 | 15.4 | 15.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -207.98183 -207.98183 -349.17616 -349.17616 273.15 273.15 144444.44 144444.44 1044.0841 1044.0841 1000 -69.71357 -69.71357 -199.78641 -199.78641 251.63473 251.63473 199160.86 199160.86 1678.0026 1678.0026 Loop time of 97.284 on 1 procs for 1000 steps with 4000 atoms Performance: 0.888 ns/day, 27.023 hours/ns, 10.279 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 | 94.879 | 94.879 | 94.879 | 0.0 | 97.53 Neigh | 1.6303 | 1.6303 | 1.6303 | 0.0 | 1.68 Comm | 0.26271 | 0.26271 | 0.26271 | 0.0 | 0.27 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.46472 | 0.46472 | 0.46472 | 0.0 | 0.48 Other | | 0.04766 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12158 ave 12158 max 12158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74183e+06 ave 1.74183e+06 max 1.74183e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1741832 Ave neighs/atom = 435.458 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -69.71357 -69.71357 -199.78641 -199.78641 251.63473 251.63473 199160.86 199160.86 1678.0026 1678.0026 2000 -10.201413 -10.201413 -151.60923 -151.60923 273.56302 273.56302 262556.59 262556.59 784.28106 784.28106 Loop time of 71.8758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.202 ns/day, 19.965 hours/ns, 13.913 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.768 | 69.768 | 69.768 | 0.0 | 97.07 Neigh | 1.4377 | 1.4377 | 1.4377 | 0.0 | 2.00 Comm | 0.22419 | 0.22419 | 0.22419 | 0.0 | 0.31 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3947 | 0.3947 | 0.3947 | 0.0 | 0.55 Other | | 0.0511 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10805 ave 10805 max 10805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.33092e+06 ave 1.33092e+06 max 1.33092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1330920 Ave neighs/atom = 332.73 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10.201413 -10.201413 -151.60923 -151.60923 273.56302 273.56302 262556.59 262556.59 784.28106 784.28106 3000 15.726835 15.726835 -122.58558 -122.58558 267.57474 267.57474 322510.7 322510.7 498.05465 498.05465 Loop time of 57.4895 on 1 procs for 1000 steps with 4000 atoms Performance: 1.503 ns/day, 15.969 hours/ns, 17.394 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.716 | 55.716 | 55.716 | 0.0 | 96.92 Neigh | 1.2312 | 1.2312 | 1.2312 | 0.0 | 2.14 Comm | 0.16698 | 0.16698 | 0.16698 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.31444 | 0.31444 | 0.31444 | 0.0 | 0.55 Other | | 0.06045 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9764 ave 9764 max 9764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.07416e+06 ave 1.07416e+06 max 1.07416e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1074158 Ave neighs/atom = 268.539 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 15.726835 15.726835 -122.58558 -122.58558 267.57474 267.57474 322510.7 322510.7 498.05465 498.05465 4000 38.214012 38.214012 -104.11442 -104.11442 275.344 275.344 386050.28 386050.28 353.46593 353.46593 Loop time of 46.4865 on 1 procs for 1000 steps with 4000 atoms Performance: 1.859 ns/day, 12.913 hours/ns, 21.512 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.005 | 45.005 | 45.005 | 0.0 | 96.81 Neigh | 0.85494 | 0.85494 | 0.85494 | 0.0 | 1.84 Comm | 0.12206 | 0.12206 | 0.12206 | 0.0 | 0.26 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.48378 | 0.48378 | 0.48378 | 0.0 | 1.04 Other | | 0.02041 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9034 ave 9034 max 9034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897452 ave 897452 max 897452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897452 Ave neighs/atom = 224.363 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 38.214012 38.214012 -104.11442 -104.11442 275.344 275.344 386050.28 386050.28 353.46593 353.46593 5000 54.478384 54.478384 -87.260136 -87.260136 274.20278 274.20278 458008.48 458008.48 279.52264 279.52264 Loop time of 35.824 on 1 procs for 1000 steps with 4000 atoms Performance: 2.412 ns/day, 9.951 hours/ns, 27.914 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.594 | 34.594 | 34.594 | 0.0 | 96.57 Neigh | 0.73906 | 0.73906 | 0.73906 | 0.0 | 2.06 Comm | 0.098282 | 0.098282 | 0.098282 | 0.0 | 0.27 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.33369 | 0.33369 | 0.33369 | 0.0 | 0.93 Other | | 0.0594 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8350 ave 8350 max 8350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 756978 ave 756978 max 756978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 756978 Ave neighs/atom = 189.244 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936908923173, Press = 293.819811752012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 54.478384 54.478384 -87.260136 -87.260136 274.20278 274.20278 458008.48 458008.48 279.52264 279.52264 6000 68.344462 68.344462 -73.821735 -73.821735 275.03015 275.03015 539585.62 539585.62 248.54949 248.54949 Loop time of 29.6094 on 1 procs for 1000 steps with 4000 atoms Performance: 2.918 ns/day, 8.225 hours/ns, 33.773 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.473 | 28.473 | 28.473 | 0.0 | 96.16 Neigh | 0.62316 | 0.62316 | 0.62316 | 0.0 | 2.10 Comm | 0.17459 | 0.17459 | 0.17459 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31907 | 0.31907 | 0.31907 | 0.0 | 1.08 Other | | 0.01928 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 643024 ave 643024 max 643024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 643024 Ave neighs/atom = 160.756 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.188362937183, Press = 268.104480664881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 68.344462 68.344462 -73.821735 -73.821735 275.03015 275.03015 539585.62 539585.62 248.54949 248.54949 7000 77.397501 77.397501 -63.901814 -63.901814 273.35311 273.35311 633453.33 633453.33 192.67064 192.67064 Loop time of 23.6345 on 1 procs for 1000 steps with 4000 atoms Performance: 3.656 ns/day, 6.565 hours/ns, 42.311 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.642 | 22.642 | 22.642 | 0.0 | 95.80 Neigh | 0.52848 | 0.52848 | 0.52848 | 0.0 | 2.24 Comm | 0.10798 | 0.10798 | 0.10798 | 0.0 | 0.46 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.2973 | 0.2973 | 0.2973 | 0.0 | 1.26 Other | | 0.05873 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7221 ave 7221 max 7221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 549940 ave 549940 max 549940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 549940 Ave neighs/atom = 137.485 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.255428693453, Press = 244.377249820801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 77.397501 77.397501 -63.901814 -63.901814 273.35311 273.35311 633453.33 633453.33 192.67064 192.67064 8000 85.243844 85.243844 -53.754599 -53.754599 268.90191 268.90191 742906.3 742906.3 170.20634 170.20634 Loop time of 18.8577 on 1 procs for 1000 steps with 4000 atoms Performance: 4.582 ns/day, 5.238 hours/ns, 53.029 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.975 | 17.975 | 17.975 | 0.0 | 95.32 Neigh | 0.39625 | 0.39625 | 0.39625 | 0.0 | 2.10 Comm | 0.088332 | 0.088332 | 0.088332 | 0.0 | 0.47 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35903 | 0.35903 | 0.35903 | 0.0 | 1.90 Other | | 0.03893 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6727 ave 6727 max 6727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 472250 ave 472250 max 472250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 472250 Ave neighs/atom = 118.062 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.005360576825, Press = 225.914208721223 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 85.243844 85.243844 -53.754599 -53.754599 268.90191 268.90191 742906.3 742906.3 170.20634 170.20634 9000 93.755136 93.755136 -47.301177 -47.301177 272.883 272.883 873066.28 873066.28 148.46299 148.46299 Loop time of 16.0521 on 1 procs for 1000 steps with 4000 atoms Performance: 5.382 ns/day, 4.459 hours/ns, 62.297 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.218 | 15.218 | 15.218 | 0.0 | 94.80 Neigh | 0.43298 | 0.43298 | 0.43298 | 0.0 | 2.70 Comm | 0.085026 | 0.085026 | 0.085026 | 0.0 | 0.53 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29774 | 0.29774 | 0.29774 | 0.0 | 1.85 Other | | 0.0183 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6300 ave 6300 max 6300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 399392 ave 399392 max 399392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 399392 Ave neighs/atom = 99.848 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.030679012015, Press = 210.648680693897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 93.755136 93.755136 -47.301177 -47.301177 272.883 272.883 873066.28 873066.28 148.46299 148.46299 10000 100.8692 100.8692 -40.049604 -40.049604 272.61699 272.61699 1026421.6 1026421.6 133.38392 133.38392 Loop time of 15.0661 on 1 procs for 1000 steps with 4000 atoms Performance: 5.735 ns/day, 4.185 hours/ns, 66.374 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.311 | 14.311 | 14.311 | 0.0 | 94.99 Neigh | 0.33718 | 0.33718 | 0.33718 | 0.0 | 2.24 Comm | 0.063143 | 0.063143 | 0.063143 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27957 | 0.27957 | 0.27957 | 0.0 | 1.86 Other | | 0.07548 | | | 0.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5902 ave 5902 max 5902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 341476 ave 341476 max 341476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 341476 Ave neighs/atom = 85.369 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.079685781618, Press = 197.036553265391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 100.8692 100.8692 -40.049604 -40.049604 272.61699 272.61699 1026421.6 1026421.6 133.38392 133.38392 11000 106.44972 106.44972 -34.184074 -34.184074 272.06561 272.06561 1208355.5 1208355.5 115.20288 115.20288 Loop time of 13.6848 on 1 procs for 1000 steps with 4000 atoms Performance: 6.314 ns/day, 3.801 hours/ns, 73.074 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.839 | 12.839 | 12.839 | 0.0 | 93.82 Neigh | 0.37799 | 0.37799 | 0.37799 | 0.0 | 2.76 Comm | 0.1506 | 0.1506 | 0.1506 | 0.0 | 1.10 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27903 | 0.27903 | 0.27903 | 0.0 | 2.04 Other | | 0.03778 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513 ave 5513 max 5513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289808 ave 289808 max 289808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289808 Ave neighs/atom = 72.452 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.195305332351, Press = 184.822186337166 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 106.44972 106.44972 -34.184074 -34.184074 272.06561 272.06561 1208355.5 1208355.5 115.20288 115.20288 12000 111.6504 111.6504 -29.350899 -29.350899 272.77657 272.77657 1419984.2 1419984.2 100.84574 100.84574 Loop time of 12.5947 on 1 procs for 1000 steps with 4000 atoms Performance: 6.860 ns/day, 3.499 hours/ns, 79.398 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.915 | 11.915 | 11.915 | 0.0 | 94.61 Neigh | 0.30958 | 0.30958 | 0.30958 | 0.0 | 2.46 Comm | 0.057622 | 0.057622 | 0.057622 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29486 | 0.29486 | 0.29486 | 0.0 | 2.34 Other | | 0.01728 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5147 ave 5147 max 5147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 248150 ave 248150 max 248150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 248150 Ave neighs/atom = 62.0375 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.191337560928, Press = 173.325925861629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 111.6504 111.6504 -29.350899 -29.350899 272.77657 272.77657 1419984.2 1419984.2 100.84574 100.84574 13000 115.64695 115.64695 -25.371224 -25.371224 272.80923 272.80923 1670738.9 1670738.9 81.785083 81.785083 Loop time of 11.1362 on 1 procs for 1000 steps with 4000 atoms Performance: 7.758 ns/day, 3.093 hours/ns, 89.797 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.429 | 10.429 | 10.429 | 0.0 | 93.65 Neigh | 0.30161 | 0.30161 | 0.30161 | 0.0 | 2.71 Comm | 0.075174 | 0.075174 | 0.075174 | 0.0 | 0.68 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.27297 | 0.27297 | 0.27297 | 0.0 | 2.45 Other | | 0.05736 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4767 ave 4767 max 4767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 211240 ave 211240 max 211240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 211240 Ave neighs/atom = 52.81 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.19119819307, Press = 162.98080080131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 115.64695 115.64695 -25.371224 -25.371224 272.80923 272.80923 1670738.9 1670738.9 81.785083 81.785083 14000 120.4863 120.4863 -21.255459 -21.255459 274.20904 274.20904 1968387.2 1968387.2 72.175869 72.175869 Loop time of 9.37891 on 1 procs for 1000 steps with 4000 atoms Performance: 9.212 ns/day, 2.605 hours/ns, 106.622 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6384 | 8.6384 | 8.6384 | 0.0 | 92.10 Neigh | 0.33485 | 0.33485 | 0.33485 | 0.0 | 3.57 Comm | 0.053207 | 0.053207 | 0.053207 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33574 | 0.33574 | 0.33574 | 0.0 | 3.58 Other | | 0.01669 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 178800 ave 178800 max 178800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 178800 Ave neighs/atom = 44.7 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.071991827089, Press = 153.585731645306 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 120.4863 120.4863 -21.255459 -21.255459 274.20904 274.20904 1968387.2 1968387.2 72.175869 72.175869 15000 123.42792 123.42792 -18.141682 -18.141682 273.87599 273.87599 2316491.6 2316491.6 60.834469 60.834469 Loop time of 8.1521 on 1 procs for 1000 steps with 4000 atoms Performance: 10.598 ns/day, 2.264 hours/ns, 122.668 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.489 | 7.489 | 7.489 | 0.0 | 91.87 Neigh | 0.27566 | 0.27566 | 0.27566 | 0.0 | 3.38 Comm | 0.03242 | 0.03242 | 0.03242 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.31838 | 0.31838 | 0.31838 | 0.0 | 3.91 Other | | 0.03662 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4228 ave 4228 max 4228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151572 ave 151572 max 151572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151572 Ave neighs/atom = 37.893 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.035396829768, Press = 144.884617714685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 123.42792 123.42792 -18.141682 -18.141682 273.87599 273.87599 2316491.6 2316491.6 60.834469 60.834469 16000 126.11323 126.11323 -15.757814 -15.757814 274.45915 274.45915 2730750.7 2730750.7 52.650168 52.650168 Loop time of 7.01065 on 1 procs for 1000 steps with 4000 atoms Performance: 12.324 ns/day, 1.947 hours/ns, 142.640 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.27 | 6.27 | 6.27 | 0.0 | 89.44 Neigh | 0.35558 | 0.35558 | 0.35558 | 0.0 | 5.07 Comm | 0.070774 | 0.070774 | 0.070774 | 0.0 | 1.01 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27792 | 0.27792 | 0.27792 | 0.0 | 3.96 Other | | 0.0363 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3952 ave 3952 max 3952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128572 ave 128572 max 128572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128572 Ave neighs/atom = 32.143 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.094082598314, Press = 136.973027731407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 126.11323 126.11323 -15.757814 -15.757814 274.45915 274.45915 2730750.7 2730750.7 52.650168 52.650168 17000 127.04236 127.04236 -12.582083 -12.582083 270.11296 270.11296 3215479.5 3215479.5 45.279414 45.279414 Loop time of 6.1202 on 1 procs for 1000 steps with 4000 atoms Performance: 14.117 ns/day, 1.700 hours/ns, 163.393 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5741 | 5.5741 | 5.5741 | 0.0 | 91.08 Neigh | 0.18647 | 0.18647 | 0.18647 | 0.0 | 3.05 Comm | 0.048353 | 0.048353 | 0.048353 | 0.0 | 0.79 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29531 | 0.29531 | 0.29531 | 0.0 | 4.83 Other | | 0.01591 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3720 ave 3720 max 3720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108976 ave 108976 max 108976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108976 Ave neighs/atom = 27.244 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098395690219, Press = 129.640681149489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.45 | 15.45 | 15.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 127.04236 127.04236 -12.582083 -12.582083 270.11296 270.11296 3215479.5 3215479.5 45.279414 45.279414 18000 127.00045 127.00045 -11.403407 -11.403407 267.75165 267.75165 3792886.2 3792886.2 37.1127 37.1127 Loop time of 5.55841 on 1 procs for 1000 steps with 4000 atoms Performance: 15.544 ns/day, 1.544 hours/ns, 179.908 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8668 | 4.8668 | 4.8668 | 0.0 | 87.56 Neigh | 0.23185 | 0.23185 | 0.23185 | 0.0 | 4.17 Comm | 0.047178 | 0.047178 | 0.047178 | 0.0 | 0.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39657 | 0.39657 | 0.39657 | 0.0 | 7.13 Other | | 0.01602 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3481 ave 3481 max 3481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91798 ave 91798 max 91798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91798 Ave neighs/atom = 22.9495 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.091540642798, Press = 122.936732246227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 127.00045 127.00045 -11.403407 -11.403407 267.75165 267.75165 3792886.2 3792886.2 37.1127 37.1127 19000 129.54089 129.54089 -9.5857773 -9.5857773 269.14996 269.14996 4468481.6 4468481.6 31.959952 31.959952 Loop time of 5.16067 on 1 procs for 1000 steps with 4000 atoms Performance: 16.742 ns/day, 1.434 hours/ns, 193.773 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.533 | 4.533 | 4.533 | 0.0 | 87.84 Neigh | 0.30849 | 0.30849 | 0.30849 | 0.0 | 5.98 Comm | 0.025971 | 0.025971 | 0.025971 | 0.0 | 0.50 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.27755 | 0.27755 | 0.27755 | 0.0 | 5.38 Other | | 0.01565 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3223 ave 3223 max 3223 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77860 ave 77860 max 77860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77860 Ave neighs/atom = 19.465 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.091482289981, Press = 116.72754982612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 129.54089 129.54089 -9.5857773 -9.5857773 269.14996 269.14996 4468481.6 4468481.6 31.959952 31.959952 20000 131.90722 131.90722 -8.0993994 -8.0993994 270.8523 270.8523 5262263.6 5262263.6 27.65026 27.65026 Loop time of 4.34862 on 1 procs for 1000 steps with 4000 atoms Performance: 19.868 ns/day, 1.208 hours/ns, 229.958 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5813 | 3.5813 | 3.5813 | 0.0 | 82.35 Neigh | 0.29233 | 0.29233 | 0.29233 | 0.0 | 6.72 Comm | 0.044086 | 0.044086 | 0.044086 | 0.0 | 1.01 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37632 | 0.37632 | 0.37632 | 0.0 | 8.65 Other | | 0.05459 | | | 1.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3006 ave 3006 max 3006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66770 ave 66770 max 66770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66770 Ave neighs/atom = 16.6925 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.082060196361, Press = 110.991183915522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.47 | 15.47 | 15.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 131.90722 131.90722 -8.0993994 -8.0993994 270.8523 270.8523 5262263.6 5262263.6 27.65026 27.65026 21000 133.26256 133.26256 -7.1062104 -7.1062104 271.5529 271.5529 6197635.2 6197635.2 23.527438 23.527438 Loop time of 3.98011 on 1 procs for 1000 steps with 4000 atoms Performance: 21.708 ns/day, 1.106 hours/ns, 251.249 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2884 | 3.2884 | 3.2884 | 0.0 | 82.62 Neigh | 0.23618 | 0.23618 | 0.23618 | 0.0 | 5.93 Comm | 0.052907 | 0.052907 | 0.052907 | 0.0 | 1.33 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38764 | 0.38764 | 0.38764 | 0.0 | 9.74 Other | | 0.01499 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2749 ave 2749 max 2749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 56630 ave 56630 max 56630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 56630 Ave neighs/atom = 14.1575 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090571928471, Press = 105.692886883913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.48 | 15.48 | 15.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 133.26256 133.26256 -7.1062104 -7.1062104 271.5529 271.5529 6197635.2 6197635.2 23.527438 23.527438 22000 134.95913 134.95913 -5.9346327 -5.9346327 272.56855 272.56855 7297301.4 7297301.4 20.462173 20.462173 Loop time of 3.41903 on 1 procs for 1000 steps with 4000 atoms Performance: 25.270 ns/day, 0.950 hours/ns, 292.481 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7307 | 2.7307 | 2.7307 | 0.0 | 79.87 Neigh | 0.19725 | 0.19725 | 0.19725 | 0.0 | 5.77 Comm | 0.041366 | 0.041366 | 0.041366 | 0.0 | 1.21 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.3948 | 0.3948 | 0.3948 | 0.0 | 11.55 Other | | 0.05482 | | | 1.60 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2597 ave 2597 max 2597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47898 ave 47898 max 47898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47898 Ave neighs/atom = 11.9745 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.091079272052, Press = 100.793114967303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.49 | 15.49 | 15.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 134.95913 134.95913 -5.9346327 -5.9346327 272.56855 272.56855 7297301.4 7297301.4 20.462173 20.462173 23000 135.38446 135.38446 -5.1629312 -5.1629312 271.89845 271.89845 8597403 8597403 17.118913 17.118913 Loop time of 2.96065 on 1 procs for 1000 steps with 4000 atoms Performance: 29.183 ns/day, 0.822 hours/ns, 337.764 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3848 | 2.3848 | 2.3848 | 0.0 | 80.55 Neigh | 0.16358 | 0.16358 | 0.16358 | 0.0 | 5.53 Comm | 0.041082 | 0.041082 | 0.041082 | 0.0 | 1.39 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35653 | 0.35653 | 0.35653 | 0.0 | 12.04 Other | | 0.0146 | | | 0.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2417 ave 2417 max 2417 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40668 ave 40668 max 40668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40668 Ave neighs/atom = 10.167 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.114755546359, Press = 96.2620579461774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.5 | 15.5 | 15.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 135.38446 135.38446 -5.1629312 -5.1629312 271.89845 271.89845 8597403 8597403 17.118913 17.118913 24000 136.10526 136.10526 -4.5329598 -4.5329598 272.07418 272.07418 10125517 10125517 14.442866 14.442866 Loop time of 2.61722 on 1 procs for 1000 steps with 4000 atoms Performance: 33.012 ns/day, 0.727 hours/ns, 382.085 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0994 | 2.0994 | 2.0994 | 0.0 | 80.22 Neigh | 0.14276 | 0.14276 | 0.14276 | 0.0 | 5.45 Comm | 0.019294 | 0.019294 | 0.019294 | 0.0 | 0.74 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.30182 | 0.30182 | 0.30182 | 0.0 | 11.53 Other | | 0.05388 | | | 2.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2246 ave 2246 max 2246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34440 ave 34440 max 34440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34440 Ave neighs/atom = 8.61 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.135794062138, Press = 92.0582072398128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.52 | 15.52 | 15.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 136.10526 136.10526 -4.5329598 -4.5329598 272.07418 272.07418 10125517 10125517 14.442866 14.442866 25000 137.78283 137.78283 -3.7563755 -3.7563755 273.81719 273.81719 11912460 11912460 12.343141 12.343141 Loop time of 2.44167 on 1 procs for 1000 steps with 4000 atoms Performance: 35.386 ns/day, 0.678 hours/ns, 409.555 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0958 | 2.0958 | 2.0958 | 0.0 | 85.83 Neigh | 0.07737 | 0.07737 | 0.07737 | 0.0 | 3.17 Comm | 0.01912 | 0.01912 | 0.01912 | 0.0 | 0.78 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23525 | 0.23525 | 0.23525 | 0.0 | 9.63 Other | | 0.01413 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2147 ave 2147 max 2147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29062 ave 29062 max 29062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29062 Ave neighs/atom = 7.2655 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.146322428309, Press = 88.1505479078291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.53 | 15.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 137.78283 137.78283 -3.7563755 -3.7563755 273.81719 273.81719 11912460 11912460 12.343141 12.343141 26000 135.91606 135.91606 -3.1950933 -3.1950933 269.11995 269.11995 14003392 14003392 10.533388 10.533388 Loop time of 2.21125 on 1 procs for 1000 steps with 4000 atoms Performance: 39.073 ns/day, 0.614 hours/ns, 452.233 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6512 | 1.6512 | 1.6512 | 0.0 | 74.67 Neigh | 0.15252 | 0.15252 | 0.15252 | 0.0 | 6.90 Comm | 0.058013 | 0.058013 | 0.058013 | 0.0 | 2.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31537 | 0.31537 | 0.31537 | 0.0 | 14.26 Other | | 0.03407 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1965 ave 1965 max 1965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24386 ave 24386 max 24386 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24386 Ave neighs/atom = 6.0965 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.059044988023, Press = 84.5145667287219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 135.91606 135.91606 -3.1950933 -3.1950933 269.11995 269.11995 14003392 14003392 10.533388 10.533388 27000 135.45462 135.45462 -2.9542171 -2.9542171 267.76129 267.76129 16453343 16453343 8.7804728 8.7804728 Loop time of 2.02051 on 1 procs for 1000 steps with 4000 atoms Performance: 42.762 ns/day, 0.561 hours/ns, 494.925 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.432 | 1.432 | 1.432 | 0.0 | 70.87 Neigh | 0.18263 | 0.18263 | 0.18263 | 0.0 | 9.04 Comm | 0.017024 | 0.017024 | 0.017024 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37491 | 0.37491 | 0.37491 | 0.0 | 18.56 Other | | 0.01389 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1878 ave 1878 max 1878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20968 ave 20968 max 20968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20968 Ave neighs/atom = 5.242 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.977157283099, Press = 81.1308279538722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.57 | 15.57 | 15.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 135.45462 135.45462 -2.9542171 -2.9542171 267.76129 267.76129 16453343 16453343 8.7804728 8.7804728 28000 138.35231 138.35231 -2.1745604 -2.1745604 271.85876 271.85876 19327862 19327862 7.655462 7.655462 Loop time of 1.91062 on 1 procs for 1000 steps with 4000 atoms Performance: 45.221 ns/day, 0.531 hours/ns, 523.391 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4701 | 1.4701 | 1.4701 | 0.0 | 76.94 Neigh | 0.093607 | 0.093607 | 0.093607 | 0.0 | 4.90 Comm | 0.016698 | 0.016698 | 0.016698 | 0.0 | 0.87 Output | 2.6226e-05 | 2.6226e-05 | 2.6226e-05 | 0.0 | 0.00 Modify | 0.27639 | 0.27639 | 0.27639 | 0.0 | 14.47 Other | | 0.0538 | | | 2.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1745 ave 1745 max 1745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17828 ave 17828 max 17828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17828 Ave neighs/atom = 4.457 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.940273391177, Press = 77.9785538347741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.6 | 15.6 | 15.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 138.35231 138.35231 -2.1745604 -2.1745604 271.85876 271.85876 19327862 19327862 7.655462 7.655462 29000 139.1073 139.1073 -2.0254021 -2.0254021 273.03079 273.03079 22710507 22710507 6.5583928 6.5583928 Loop time of 1.754 on 1 procs for 1000 steps with 4000 atoms Performance: 49.259 ns/day, 0.487 hours/ns, 570.124 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3692 | 1.3692 | 1.3692 | 0.0 | 78.06 Neigh | 0.05941 | 0.05941 | 0.05941 | 0.0 | 3.39 Comm | 0.016026 | 0.016026 | 0.016026 | 0.0 | 0.91 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29572 | 0.29572 | 0.29572 | 0.0 | 16.86 Other | | 0.0136 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1675 ave 1675 max 1675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15208 ave 15208 max 15208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15208 Ave neighs/atom = 3.802 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.933886329544, Press = 75.0379001984475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.61 | 15.61 | 15.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 139.1073 139.1073 -2.0254021 -2.0254021 273.03079 273.03079 22710507 22710507 6.5583928 6.5583928 30000 139.49981 139.49981 -1.8928573 -1.8928573 273.53371 273.53371 26697526 26697526 5.6115413 5.6115413 Loop time of 1.65538 on 1 procs for 1000 steps with 4000 atoms Performance: 52.193 ns/day, 0.460 hours/ns, 604.091 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1505 | 1.1505 | 1.1505 | 0.0 | 69.50 Neigh | 0.11969 | 0.11969 | 0.11969 | 0.0 | 7.23 Comm | 0.035464 | 0.035464 | 0.035464 | 0.0 | 2.14 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33617 | 0.33617 | 0.33617 | 0.0 | 20.31 Other | | 0.01352 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1586 ave 1586 max 1586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13260 ave 13260 max 13260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13260 Ave neighs/atom = 3.315 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.94628044827, Press = 72.2913696584114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.65 | 15.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 139.49981 139.49981 -1.8928573 -1.8928573 273.53371 273.53371 26697526 26697526 5.6115413 5.6115413 31000 141.97108 141.97108 -1.5968633 -1.5968633 277.74193 277.74193 31364799 31364799 4.8564712 4.8564712 Loop time of 1.4309 on 1 procs for 1000 steps with 4000 atoms Performance: 60.381 ns/day, 0.397 hours/ns, 698.859 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0368 | 1.0368 | 1.0368 | 0.0 | 72.46 Neigh | 0.1138 | 0.1138 | 0.1138 | 0.0 | 7.95 Comm | 0.035011 | 0.035011 | 0.035011 | 0.0 | 2.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23264 | 0.23264 | 0.23264 | 0.0 | 16.26 Other | | 0.01264 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1489 ave 1489 max 1489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11254 ave 11254 max 11254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11254 Ave neighs/atom = 2.8135 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.964735740408, Press = 69.7203024316078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.69 | 15.69 | 15.69 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 141.97108 141.97108 -1.5968633 -1.5968633 277.74193 277.74193 31364799 31364799 4.8564712 4.8564712 32000 137.49363 137.49363 -1.2833218 -1.2833218 268.47342 268.47342 36831855 36831855 3.9814497 3.9814497 Loop time of 0.866293 on 1 procs for 1000 steps with 4000 atoms Performance: 99.735 ns/day, 0.241 hours/ns, 1154.344 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57064 | 0.57064 | 0.57064 | 0.0 | 65.87 Neigh | 0.072527 | 0.072527 | 0.072527 | 0.0 | 8.37 Comm | 0.024255 | 0.024255 | 0.024255 | 0.0 | 2.80 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18627 | 0.18627 | 0.18627 | 0.0 | 21.50 Other | | 0.01256 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1398 ave 1398 max 1398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9408 ave 9408 max 9408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9408 Ave neighs/atom = 2.352 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.967974844367, Press = 67.3102038753839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.73 | 15.73 | 15.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 137.49363 137.49363 -1.2833218 -1.2833218 268.47342 268.47342 36831855 36831855 3.9814497 3.9814497 33000 139.41552 139.41552 -0.98820883 -0.98820883 271.62054 271.62054 43191129 43191129 3.4643744 3.4643744 Loop time of 0.747252 on 1 procs for 1000 steps with 4000 atoms Performance: 115.624 ns/day, 0.208 hours/ns, 1338.237 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48333 | 0.48333 | 0.48333 | 0.0 | 64.68 Neigh | 0.054588 | 0.054588 | 0.054588 | 0.0 | 7.31 Comm | 0.013706 | 0.013706 | 0.013706 | 0.0 | 1.83 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.18263 | 0.18263 | 0.18263 | 0.0 | 24.44 Other | | 0.01297 | | | 1.74 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1335 ave 1335 max 1335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8050 ave 8050 max 8050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8050 Ave neighs/atom = 2.0125 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.892104874417, Press = 65.0475399258885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.78 | 15.78 | 15.78 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 139.41552 139.41552 -0.98820883 -0.98820883 271.62054 271.62054 43191129 43191129 3.4643744 3.4643744 34000 140.63831 140.63831 -0.86793982 -0.86793982 273.75343 273.75343 50678677 50678677 2.983527 2.983527 Loop time of 0.651397 on 1 procs for 1000 steps with 4000 atoms Performance: 132.638 ns/day, 0.181 hours/ns, 1535.162 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41778 | 0.41778 | 0.41778 | 0.0 | 64.14 Neigh | 0.053728 | 0.053728 | 0.053728 | 0.0 | 8.25 Comm | 0.013334 | 0.013334 | 0.013334 | 0.0 | 2.05 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15407 | 0.15407 | 0.15407 | 0.0 | 23.65 Other | | 0.01245 | | | 1.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1255 ave 1255 max 1255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6758 ave 6758 max 6758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6758 Ave neighs/atom = 1.6895 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.874040206464, Press = 62.9222172809113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.83 | 15.83 | 15.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 140.63831 140.63831 -0.86793982 -0.86793982 273.75343 273.75343 50678677 50678677 2.983527 2.983527 35000 140.4733 140.4733 -0.71503985 -0.71503985 273.13841 273.13841 59461304 59461304 2.5189136 2.5189136 Loop time of 1.00532 on 1 procs for 1000 steps with 4000 atoms Performance: 85.943 ns/day, 0.279 hours/ns, 994.706 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58136 | 0.58136 | 0.58136 | 0.0 | 57.83 Neigh | 0.074255 | 0.074255 | 0.074255 | 0.0 | 7.39 Comm | 0.013269 | 0.013269 | 0.013269 | 0.0 | 1.32 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.3241 | 0.3241 | 0.3241 | 0.0 | 32.24 Other | | 0.01231 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1180 ave 1180 max 1180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5780 ave 5780 max 5780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5780 Ave neighs/atom = 1.445 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.878099365306, Press = 60.9226355745372 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.91 | 15.91 | 15.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 140.4733 140.4733 -0.71503985 -0.71503985 273.13841 273.13841 59461304 59461304 2.5189136 2.5189136 36000 143.14313 143.14313 -0.60292262 -0.60292262 278.08649 278.08649 69763328 69763328 2.2018713 2.2018713 Loop time of 1.19023 on 1 procs for 1000 steps with 4000 atoms Performance: 72.591 ns/day, 0.331 hours/ns, 840.174 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77744 | 0.77744 | 0.77744 | 0.0 | 65.32 Neigh | 0.054661 | 0.054661 | 0.054661 | 0.0 | 4.59 Comm | 0.012392 | 0.012392 | 0.012392 | 0.0 | 1.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.31322 | 0.31322 | 0.31322 | 0.0 | 26.32 Other | | 0.03248 | | | 2.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4964 ave 4964 max 4964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4964 Ave neighs/atom = 1.241 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.890503206571, Press = 59.0389395010678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.97 | 15.97 | 15.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 143.14313 143.14313 -0.60292262 -0.60292262 278.08649 278.08649 69763328 69763328 2.2018713 2.2018713 37000 140.58744 140.58744 -0.55432878 -0.55432878 273.04832 273.04832 81816823 81816823 1.8340226 1.8340226 Loop time of 0.986189 on 1 procs for 1000 steps with 4000 atoms Performance: 87.610 ns/day, 0.274 hours/ns, 1014.005 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.5729 | 0.5729 | 0.5729 | 0.0 | 58.09 Neigh | 0.078615 | 0.078615 | 0.078615 | 0.0 | 7.97 Comm | 0.032471 | 0.032471 | 0.032471 | 0.0 | 3.29 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.2879 | 0.2879 | 0.2879 | 0.0 | 29.19 Other | | 0.01427 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1093 ave 1093 max 1093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4286 ave 4286 max 4286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4286 Ave neighs/atom = 1.0715 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.900659412839, Press = 57.2617936687131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.07 | 16.07 | 16.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 140.58744 140.58744 -0.55432878 -0.55432878 273.04832 273.04832 81816823 81816823 1.8340226 1.8340226 38000 138.5825 138.5825 -0.4605314 -0.4605314 268.98817 268.98817 95832228 95832228 1.5442355 1.5442355 Loop time of 0.562338 on 1 procs for 1000 steps with 4000 atoms Performance: 153.644 ns/day, 0.156 hours/ns, 1778.290 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.32701 | 0.32701 | 0.32701 | 0.0 | 58.15 Neigh | 0.059088 | 0.059088 | 0.059088 | 0.0 | 10.51 Comm | 0.011717 | 0.011717 | 0.011717 | 0.0 | 2.08 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.01 Modify | 0.15266 | 0.15266 | 0.15266 | 0.0 | 27.15 Other | | 0.01183 | | | 2.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1022 ave 1022 max 1022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3666 ave 3666 max 3666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3666 Ave neighs/atom = 0.9165 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.83983300555, Press = 55.5827946004913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.15 | 16.15 | 16.15 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 138.5825 138.5825 -0.4605314 -0.4605314 268.98817 268.98817 95832228 95832228 1.5442355 1.5442355 39000 140.47012 140.47012 -0.43919112 -0.43919112 272.59862 272.59862 1.1226493e+08 1.1226493e+08 1.3398799 1.3398799 Loop time of 1.04442 on 1 procs for 1000 steps with 4000 atoms Performance: 82.726 ns/day, 0.290 hours/ns, 957.473 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64613 | 0.64613 | 0.64613 | 0.0 | 61.86 Neigh | 0.14173 | 0.14173 | 0.14173 | 0.0 | 13.57 Comm | 0.011758 | 0.011758 | 0.011758 | 0.0 | 1.13 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.23293 | 0.23293 | 0.23293 | 0.0 | 22.30 Other | | 0.01182 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3104 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3104 Ave neighs/atom = 0.776 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.81571968164, Press = 53.9951757824508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.27 | 16.27 | 16.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 140.47012 140.47012 -0.43919112 -0.43919112 272.59862 272.59862 1.1226493e+08 1.1226493e+08 1.3398799 1.3398799 40000 140.80328 140.80328 -0.32228205 -0.32228205 273.01696 273.01696 1.3155156e+08 1.3155156e+08 1.1466586 1.1466586 Loop time of 1.08384 on 1 procs for 1000 steps with 4000 atoms Performance: 79.717 ns/day, 0.301 hours/ns, 922.648 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.68089 | 0.68089 | 0.68089 | 0.0 | 62.82 Neigh | 0.10548 | 0.10548 | 0.10548 | 0.0 | 9.73 Comm | 0.011391 | 0.011391 | 0.011391 | 0.0 | 1.05 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27455 | 0.27455 | 0.27455 | 0.0 | 25.33 Other | | 0.0115 | | | 1.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 909 ave 909 max 909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2608 ave 2608 max 2608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2608 Ave neighs/atom = 0.652 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.817692897367, Press = 52.4921634797465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.4 | 16.4 | 16.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 140.80328 140.80328 -0.32228205 -0.32228205 273.01696 273.01696 1.3155156e+08 1.3155156e+08 1.1466586 1.1466586 41000 141.96969 141.96969 -0.26977111 -0.26977111 275.17189 275.17189 1.5410451e+08 1.5410451e+08 0.98365097 0.98365097 Loop time of 0.623786 on 1 procs for 1000 steps with 4000 atoms Performance: 138.509 ns/day, 0.173 hours/ns, 1603.114 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36477 | 0.36477 | 0.36477 | 0.0 | 58.48 Neigh | 0.067637 | 0.067637 | 0.067637 | 0.0 | 10.84 Comm | 0.011098 | 0.011098 | 0.011098 | 0.0 | 1.78 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.01 Modify | 0.15238 | 0.15238 | 0.15238 | 0.0 | 24.43 Other | | 0.02787 | | | 4.47 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2252 ave 2252 max 2252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2252 Ave neighs/atom = 0.563 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 154104509.268807 A^3 has become larger than 144444444.190373 A^3. Aborting calculation. Total wall time: 0:08:51