# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.029959537088871*${_u_distance} variable latticeconst_converted equal 3.029959537088871*1 lattice bcc ${latticeconst_converted} lattice bcc 3.02995953708887 Lattice spacing in x,y,z = 3.0299595 3.0299595 3.0299595 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.299595 30.299595 30.299595) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.299595 30.299595 30.299595) create_atoms CPU = 0.002 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions V #=== BEGIN kim interactions ================================== pair_style kim EAM_Dynamo_Olsson_2009_V__MO_944449444863_000 pair_coeff * * V #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27817.0125570601 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27817.0125570601/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27817.0125570601/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27817.0125570601/(1*1*${_u_distance}) variable V0_metal equal 27817.0125570601/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27817.0125570601*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27817.0125570601 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM: https://doi.org/10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_944449444863_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10549.421 -10549.421 -10620 -10620 273.15 273.15 27817.013 27817.013 2710.127 2710.127 1000 -10478.74 -10478.74 -10548.113 -10548.113 268.48049 268.48049 28330.737 28330.737 -2460.3879 -2460.3879 Loop time of 15.2119 on 1 procs for 1000 steps with 2000 atoms Performance: 5.680 ns/day, 4.226 hours/ns, 65.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.627 | 14.627 | 14.627 | 0.0 | 96.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11592 | 0.11592 | 0.11592 | 0.0 | 0.76 Output | 0.00023149 | 0.00023149 | 0.00023149 | 0.0 | 0.00 Modify | 0.40436 | 0.40436 | 0.40436 | 0.0 | 2.66 Other | | 0.06475 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10478.74 -10478.74 -10548.113 -10548.113 268.48049 268.48049 28330.737 28330.737 -2460.3879 -2460.3879 2000 -10477.278 -10477.278 -10548.109 -10548.109 274.12337 274.12337 28273.067 28273.067 609.58932 609.58932 Loop time of 14.1284 on 1 procs for 1000 steps with 2000 atoms Performance: 6.115 ns/day, 3.925 hours/ns, 70.779 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.618 | 13.618 | 13.618 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.71 Output | 0.00020115 | 0.00020115 | 0.00020115 | 0.0 | 0.00 Modify | 0.34916 | 0.34916 | 0.34916 | 0.0 | 2.47 Other | | 0.06003 | | | 0.42 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136792.0 ave 136792 max 136792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136792 Ave neighs/atom = 68.396000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10477.278 -10477.278 -10548.109 -10548.109 274.12337 274.12337 28273.067 28273.067 609.58932 609.58932 3000 -10480.459 -10480.459 -10550.474 -10550.474 270.96623 270.96623 28296.975 28296.975 -1153.0201 -1153.0201 Loop time of 13.7744 on 1 procs for 1000 steps with 2000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.599 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.286 | 13.286 | 13.286 | 0.0 | 96.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094806 | 0.094806 | 0.094806 | 0.0 | 0.69 Output | 0.00018881 | 0.00018881 | 0.00018881 | 0.0 | 0.00 Modify | 0.33316 | 0.33316 | 0.33316 | 0.0 | 2.42 Other | | 0.05985 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137366.0 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 68.683000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10480.459 -10480.459 -10550.474 -10550.474 270.96623 270.96623 28296.975 28296.975 -1153.0201 -1153.0201 4000 -10476.439 -10476.439 -10547.46 -10547.46 274.85897 274.85897 28300.368 28300.368 -695.30979 -695.30979 Loop time of 13.7452 on 1 procs for 1000 steps with 2000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.753 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.257 | 13.257 | 13.257 | 0.0 | 96.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094339 | 0.094339 | 0.094339 | 0.0 | 0.69 Output | 0.00018861 | 0.00018861 | 0.00018861 | 0.0 | 0.00 Modify | 0.33438 | 0.33438 | 0.33438 | 0.0 | 2.43 Other | | 0.05943 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136848.0 ave 136848 max 136848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136848 Ave neighs/atom = 68.424000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10476.439 -10476.439 -10547.46 -10547.46 274.85897 274.85897 28300.368 28300.368 -695.30979 -695.30979 5000 -10479.659 -10479.659 -10549.739 -10549.739 271.2178 271.2178 28280.104 28280.104 -203.90612 -203.90612 Loop time of 13.7765 on 1 procs for 1000 steps with 2000 atoms Performance: 6.272 ns/day, 3.827 hours/ns, 72.587 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.285 | 13.285 | 13.285 | 0.0 | 96.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095392 | 0.095392 | 0.095392 | 0.0 | 0.69 Output | 0.00015304 | 0.00015304 | 0.00015304 | 0.0 | 0.00 Modify | 0.3368 | 0.3368 | 0.3368 | 0.0 | 2.44 Other | | 0.05943 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136996.0 ave 136996 max 136996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136996 Ave neighs/atom = 68.498000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 268.944395737988, Press = -222.142485711034 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10479.659 -10479.659 -10549.739 -10549.739 271.2178 271.2178 28280.104 28280.104 -203.90612 -203.90612 6000 -10478.541 -10478.541 -10550.89 -10550.89 279.99946 279.99946 28283.657 28283.657 -386.05082 -386.05082 Loop time of 13.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.837 hours/ns, 72.386 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.308 | 13.308 | 13.308 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095403 | 0.095403 | 0.095403 | 0.0 | 0.69 Output | 0.00015647 | 0.00015647 | 0.00015647 | 0.0 | 0.00 Modify | 0.35157 | 0.35157 | 0.35157 | 0.0 | 2.54 Other | | 0.05964 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137368.0 ave 137368 max 137368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137368 Ave neighs/atom = 68.684000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.61032154477, Press = 34.9046714378269 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10478.541 -10478.541 -10550.89 -10550.89 279.99946 279.99946 28283.657 28283.657 -386.05082 -386.05082 7000 -10476.804 -10476.804 -10548.454 -10548.454 277.29264 277.29264 28311.586 28311.586 -1214.8218 -1214.8218 Loop time of 13.7674 on 1 procs for 1000 steps with 2000 atoms Performance: 6.276 ns/day, 3.824 hours/ns, 72.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.262 | 13.262 | 13.262 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095035 | 0.095035 | 0.095035 | 0.0 | 0.69 Output | 0.00015351 | 0.00015351 | 0.00015351 | 0.0 | 0.00 Modify | 0.35086 | 0.35086 | 0.35086 | 0.0 | 2.55 Other | | 0.05948 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137096.0 ave 137096 max 137096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137096 Ave neighs/atom = 68.548000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.186283613919, Press = -45.9801272172406 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10476.804 -10476.804 -10548.454 -10548.454 277.29264 277.29264 28311.586 28311.586 -1214.8218 -1214.8218 8000 -10480.139 -10480.139 -10551.732 -10551.732 277.06888 277.06888 28276.988 28276.988 -134.07374 -134.07374 Loop time of 13.774 on 1 procs for 1000 steps with 2000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.601 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.268 | 13.268 | 13.268 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095304 | 0.095304 | 0.095304 | 0.0 | 0.69 Output | 0.00015599 | 0.00015599 | 0.00015599 | 0.0 | 0.00 Modify | 0.35041 | 0.35041 | 0.35041 | 0.0 | 2.54 Other | | 0.05963 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137018.0 ave 137018 max 137018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137018 Ave neighs/atom = 68.509000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.482228723389, Press = 22.5015178702937 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10480.139 -10480.139 -10551.732 -10551.732 277.06888 277.06888 28276.988 28276.988 -134.07374 -134.07374 9000 -10479.493 -10479.493 -10550.316 -10550.316 274.08988 274.08988 28276.032 28276.032 424.09108 424.09108 Loop time of 13.7604 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.672 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.256 | 13.256 | 13.256 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094737 | 0.094737 | 0.094737 | 0.0 | 0.69 Output | 0.00015609 | 0.00015609 | 0.00015609 | 0.0 | 0.00 Modify | 0.35057 | 0.35057 | 0.35057 | 0.0 | 2.55 Other | | 0.05928 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136948.0 ave 136948 max 136948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136948 Ave neighs/atom = 68.474000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.024567329586, Press = -6.95312863804125 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10479.493 -10479.493 -10550.316 -10550.316 274.08988 274.08988 28276.032 28276.032 424.09108 424.09108 10000 -10479.321 -10479.321 -10549.35 -10549.35 271.01857 271.01857 28286.914 28286.914 -315.8949 -315.8949 Loop time of 13.744 on 1 procs for 1000 steps with 2000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.24 | 13.24 | 13.24 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094375 | 0.094375 | 0.094375 | 0.0 | 0.69 Output | 0.00014589 | 0.00014589 | 0.00014589 | 0.0 | 0.00 Modify | 0.34991 | 0.34991 | 0.34991 | 0.0 | 2.55 Other | | 0.05954 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137110.0 ave 137110 max 137110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137110 Ave neighs/atom = 68.555000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.309969687556, Press = 2.48201678646433 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10479.321 -10479.321 -10549.35 -10549.35 271.01857 271.01857 28286.914 28286.914 -315.8949 -315.8949 11000 -10479.81 -10479.81 -10549.878 -10549.878 271.1702 271.1702 28274.213 28274.213 74.377005 74.377005 Loop time of 13.7432 on 1 procs for 1000 steps with 2000 atoms Performance: 6.287 ns/day, 3.818 hours/ns, 72.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.238 | 13.238 | 13.238 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095177 | 0.095177 | 0.095177 | 0.0 | 0.69 Output | 0.00015502 | 0.00015502 | 0.00015502 | 0.0 | 0.00 Modify | 0.35047 | 0.35047 | 0.35047 | 0.0 | 2.55 Other | | 0.05951 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136956.0 ave 136956 max 136956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136956 Ave neighs/atom = 68.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.442210237427, Press = -3.907196282791 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10479.81 -10479.81 -10549.878 -10549.878 271.1702 271.1702 28274.213 28274.213 74.377005 74.377005 12000 -10475.947 -10475.947 -10547.717 -10547.717 277.7545 277.7545 28289.652 28289.652 99.393003 99.393003 Loop time of 13.7609 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.670 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.256 | 13.256 | 13.256 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094224 | 0.094224 | 0.094224 | 0.0 | 0.68 Output | 0.00015322 | 0.00015322 | 0.00015322 | 0.0 | 0.00 Modify | 0.35104 | 0.35104 | 0.35104 | 0.0 | 2.55 Other | | 0.05967 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137078.0 ave 137078 max 137078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137078 Ave neighs/atom = 68.539000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.656708040172, Press = 4.54738208475408 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10475.947 -10475.947 -10547.717 -10547.717 277.7545 277.7545 28289.652 28289.652 99.393003 99.393003 13000 -10478.65 -10478.65 -10548.493 -10548.493 270.29986 270.29986 28277.2 28277.2 97.492764 97.492764 Loop time of 13.748 on 1 procs for 1000 steps with 2000 atoms Performance: 6.285 ns/day, 3.819 hours/ns, 72.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.243 | 13.243 | 13.243 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09448 | 0.09448 | 0.09448 | 0.0 | 0.69 Output | 0.00015355 | 0.00015355 | 0.00015355 | 0.0 | 0.00 Modify | 0.35021 | 0.35021 | 0.35021 | 0.0 | 2.55 Other | | 0.05984 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137266.0 ave 137266 max 137266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137266 Ave neighs/atom = 68.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.742667230284, Press = -12.1706729577207 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10478.65 -10478.65 -10548.493 -10548.493 270.29986 270.29986 28277.2 28277.2 97.492764 97.492764 14000 -10476.574 -10476.574 -10547.985 -10547.985 276.36858 276.36858 28304.781 28304.781 -973.11757 -973.11757 Loop time of 13.7669 on 1 procs for 1000 steps with 2000 atoms Performance: 6.276 ns/day, 3.824 hours/ns, 72.638 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.261 | 13.261 | 13.261 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094699 | 0.094699 | 0.094699 | 0.0 | 0.69 Output | 0.00015524 | 0.00015524 | 0.00015524 | 0.0 | 0.00 Modify | 0.35126 | 0.35126 | 0.35126 | 0.0 | 2.55 Other | | 0.06008 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137156.0 ave 137156 max 137156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137156 Ave neighs/atom = 68.578000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.847848576895, Press = 4.80946420870682 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10476.574 -10476.574 -10547.985 -10547.985 276.36858 276.36858 28304.781 28304.781 -973.11757 -973.11757 15000 -10479.125 -10479.125 -10550.389 -10550.389 275.7958 275.7958 28267.993 28267.993 370.10267 370.10267 Loop time of 13.7723 on 1 procs for 1000 steps with 2000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.265 | 13.265 | 13.265 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094806 | 0.094806 | 0.094806 | 0.0 | 0.69 Output | 0.00015585 | 0.00015585 | 0.00015585 | 0.0 | 0.00 Modify | 0.35225 | 0.35225 | 0.35225 | 0.0 | 2.56 Other | | 0.0596 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136960.0 ave 136960 max 136960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136960 Ave neighs/atom = 68.480000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.892281662566, Press = -1.46001040209677 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10479.125 -10479.125 -10550.389 -10550.389 275.7958 275.7958 28267.993 28267.993 370.10267 370.10267 16000 -10475.49 -10475.49 -10548.36 -10548.36 282.01211 282.01211 28306.505 28306.505 -893.72996 -893.72996 Loop time of 13.7606 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.671 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.253 | 13.253 | 13.253 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094677 | 0.094677 | 0.094677 | 0.0 | 0.69 Output | 0.00015573 | 0.00015573 | 0.00015573 | 0.0 | 0.00 Modify | 0.35228 | 0.35228 | 0.35228 | 0.0 | 2.56 Other | | 0.06009 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137092.0 ave 137092 max 137092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137092 Ave neighs/atom = 68.546000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.955493705942, Press = -1.8661594053751 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10475.49 -10475.49 -10548.36 -10548.36 282.01211 282.01211 28306.505 28306.505 -893.72996 -893.72996 17000 -10478.996 -10478.996 -10548.768 -10548.768 270.02691 270.02691 28293.893 28293.893 -536.04054 -536.04054 Loop time of 13.7262 on 1 procs for 1000 steps with 2000 atoms Performance: 6.295 ns/day, 3.813 hours/ns, 72.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.221 | 13.221 | 13.221 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095022 | 0.095022 | 0.095022 | 0.0 | 0.69 Output | 0.00015544 | 0.00015544 | 0.00015544 | 0.0 | 0.00 Modify | 0.35045 | 0.35045 | 0.35045 | 0.0 | 2.55 Other | | 0.05949 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136804.0 ave 136804 max 136804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136804 Ave neighs/atom = 68.402000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.926308500327, Press = 0.864074400822999 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10478.996 -10478.996 -10548.768 -10548.768 270.02691 270.02691 28293.893 28293.893 -536.04054 -536.04054 18000 -10474.456 -10474.456 -10549.561 -10549.561 290.66715 290.66715 28276.359 28276.359 655.28193 655.28193 Loop time of 13.7556 on 1 procs for 1000 steps with 2000 atoms Performance: 6.281 ns/day, 3.821 hours/ns, 72.698 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.251 | 13.251 | 13.251 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094996 | 0.094996 | 0.094996 | 0.0 | 0.69 Output | 0.00020059 | 0.00020059 | 0.00020059 | 0.0 | 0.00 Modify | 0.35033 | 0.35033 | 0.35033 | 0.0 | 2.55 Other | | 0.05916 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136818.0 ave 136818 max 136818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136818 Ave neighs/atom = 68.409000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.093434803209, Press = -2.40391909949577 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10474.456 -10474.456 -10549.561 -10549.561 290.66715 290.66715 28276.359 28276.359 655.28193 655.28193 19000 -10481.186 -10481.186 -10550.981 -10550.981 270.11276 270.11276 28306.646 28306.646 -1866.2722 -1866.2722 Loop time of 13.7452 on 1 procs for 1000 steps with 2000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.24 | 13.24 | 13.24 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095171 | 0.095171 | 0.095171 | 0.0 | 0.69 Output | 0.00015265 | 0.00015265 | 0.00015265 | 0.0 | 0.00 Modify | 0.35043 | 0.35043 | 0.35043 | 0.0 | 2.55 Other | | 0.0597 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137050.0 ave 137050 max 137050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137050 Ave neighs/atom = 68.525000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.953021568419, Press = 1.13144250744825 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10481.186 -10481.186 -10550.981 -10550.981 270.11276 270.11276 28306.646 28306.646 -1866.2722 -1866.2722 20000 -10476.275 -10476.275 -10548.19 -10548.19 278.31642 278.31642 28262.337 28262.337 1408.7737 1408.7737 Loop time of 13.7383 on 1 procs for 1000 steps with 2000 atoms Performance: 6.289 ns/day, 3.816 hours/ns, 72.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.234 | 13.234 | 13.234 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094676 | 0.094676 | 0.094676 | 0.0 | 0.69 Output | 0.00015495 | 0.00015495 | 0.00015495 | 0.0 | 0.00 Modify | 0.35009 | 0.35009 | 0.35009 | 0.0 | 2.55 Other | | 0.05961 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136754.0 ave 136754 max 136754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136754 Ave neighs/atom = 68.377000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.838843117345, Press = -1.11534494724692 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10476.275 -10476.275 -10548.19 -10548.19 278.31642 278.31642 28262.337 28262.337 1408.7737 1408.7737 21000 -10478.872 -10478.872 -10549.03 -10549.03 271.51756 271.51756 28298.642 28298.642 -546.36555 -546.36555 Loop time of 13.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 6.283 ns/day, 3.820 hours/ns, 72.722 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.246 | 13.246 | 13.246 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094295 | 0.094295 | 0.094295 | 0.0 | 0.69 Output | 0.00015678 | 0.00015678 | 0.00015678 | 0.0 | 0.00 Modify | 0.35055 | 0.35055 | 0.35055 | 0.0 | 2.55 Other | | 0.05961 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137460.0 ave 137460 max 137460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137460 Ave neighs/atom = 68.730000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.921277907194, Press = 1.75375408821426 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10478.872 -10478.872 -10549.03 -10549.03 271.51756 271.51756 28298.642 28298.642 -546.36555 -546.36555 22000 -10477.08 -10477.08 -10548.26 -10548.26 275.47244 275.47244 28273.551 28273.551 842.43147 842.43147 Loop time of 13.7381 on 1 procs for 1000 steps with 2000 atoms Performance: 6.289 ns/day, 3.816 hours/ns, 72.791 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.232 | 13.232 | 13.232 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095327 | 0.095327 | 0.095327 | 0.0 | 0.69 Output | 0.00015469 | 0.00015469 | 0.00015469 | 0.0 | 0.00 Modify | 0.35029 | 0.35029 | 0.35029 | 0.0 | 2.55 Other | | 0.05981 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137072.0 ave 137072 max 137072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137072 Ave neighs/atom = 68.536000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.90596674214, Press = -4.80136230412126 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10477.08 -10477.08 -10548.26 -10548.26 275.47244 275.47244 28273.551 28273.551 842.43147 842.43147 23000 -10480.174 -10480.174 -10550.331 -10550.331 271.51296 271.51296 28312.765 28312.765 -2197.3305 -2197.3305 Loop time of 13.7601 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.256 | 13.256 | 13.256 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094001 | 0.094001 | 0.094001 | 0.0 | 0.68 Output | 0.00015624 | 0.00015624 | 0.00015624 | 0.0 | 0.00 Modify | 0.35007 | 0.35007 | 0.35007 | 0.0 | 2.54 Other | | 0.0599 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137306.0 ave 137306 max 137306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137306 Ave neighs/atom = 68.653000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.85813703259, Press = 1.54356955929511 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10480.174 -10480.174 -10550.331 -10550.331 271.51296 271.51296 28312.765 28312.765 -2197.3305 -2197.3305 24000 -10477.432 -10477.432 -10548.528 -10548.528 275.14653 275.14653 28266.065 28266.065 1212.2974 1212.2974 Loop time of 13.7228 on 1 procs for 1000 steps with 2000 atoms Performance: 6.296 ns/day, 3.812 hours/ns, 72.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.219 | 13.219 | 13.219 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095075 | 0.095075 | 0.095075 | 0.0 | 0.69 Output | 0.0001554 | 0.0001554 | 0.0001554 | 0.0 | 0.00 Modify | 0.34924 | 0.34924 | 0.34924 | 0.0 | 2.54 Other | | 0.05964 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136840.0 ave 136840 max 136840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136840 Ave neighs/atom = 68.420000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.794774774963, Press = -0.831049359296728 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10477.432 -10477.432 -10548.528 -10548.528 275.14653 275.14653 28266.065 28266.065 1212.2974 1212.2974 25000 -10478.47 -10478.47 -10549.288 -10549.288 274.07392 274.07392 28292.077 28292.077 -398.56848 -398.56848 Loop time of 13.7354 on 1 procs for 1000 steps with 2000 atoms Performance: 6.290 ns/day, 3.815 hours/ns, 72.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095215 | 0.095215 | 0.095215 | 0.0 | 0.69 Output | 0.00015582 | 0.00015582 | 0.00015582 | 0.0 | 0.00 Modify | 0.35033 | 0.35033 | 0.35033 | 0.0 | 2.55 Other | | 0.05995 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137146.0 ave 137146 max 137146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137146 Ave neighs/atom = 68.573000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.773974885295, Press = 0.607612274456326 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10478.47 -10478.47 -10549.288 -10549.288 274.07392 274.07392 28292.077 28292.077 -398.56848 -398.56848 26000 -10481.391 -10481.391 -10549.615 -10549.615 264.03048 264.03048 28258.6 28258.6 918.91844 918.91844 Loop time of 13.7433 on 1 procs for 1000 steps with 2000 atoms Performance: 6.287 ns/day, 3.818 hours/ns, 72.763 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.238 | 13.238 | 13.238 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094705 | 0.094705 | 0.094705 | 0.0 | 0.69 Output | 0.00015456 | 0.00015456 | 0.00015456 | 0.0 | 0.00 Modify | 0.35064 | 0.35064 | 0.35064 | 0.0 | 2.55 Other | | 0.05969 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136992.0 ave 136992 max 136992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136992 Ave neighs/atom = 68.496000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.731151990195, Press = 0.794461598619198 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10481.391 -10481.391 -10549.615 -10549.615 264.03048 264.03048 28258.6 28258.6 918.91844 918.91844 27000 -10479.984 -10479.984 -10549.346 -10549.346 268.43549 268.43549 28327.691 28327.691 -2613.3758 -2613.3758 Loop time of 13.7492 on 1 procs for 1000 steps with 2000 atoms Performance: 6.284 ns/day, 3.819 hours/ns, 72.731 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094588 | 0.094588 | 0.094588 | 0.0 | 0.69 Output | 0.00015501 | 0.00015501 | 0.00015501 | 0.0 | 0.00 Modify | 0.35071 | 0.35071 | 0.35071 | 0.0 | 2.55 Other | | 0.05927 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137424.0 ave 137424 max 137424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137424 Ave neighs/atom = 68.712000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.722223924274, Press = -3.12893426956544 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10479.984 -10479.984 -10549.346 -10549.346 268.43549 268.43549 28327.691 28327.691 -2613.3758 -2613.3758 28000 -10477.915 -10477.915 -10548.007 -10548.007 271.26244 271.26244 28233.517 28233.517 2604.2838 2604.2838 Loop time of 13.7305 on 1 procs for 1000 steps with 2000 atoms Performance: 6.293 ns/day, 3.814 hours/ns, 72.831 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.226 | 13.226 | 13.226 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094829 | 0.094829 | 0.094829 | 0.0 | 0.69 Output | 0.00015782 | 0.00015782 | 0.00015782 | 0.0 | 0.00 Modify | 0.3502 | 0.3502 | 0.3502 | 0.0 | 2.55 Other | | 0.05929 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136848.0 ave 136848 max 136848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136848 Ave neighs/atom = 68.424000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.655167540562, Press = 3.09432927617785 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10477.915 -10477.915 -10548.007 -10548.007 271.26244 271.26244 28233.517 28233.517 2604.2838 2604.2838 29000 -10479.337 -10479.337 -10548.842 -10548.842 268.99004 268.99004 28312.81 28312.81 -1654.499 -1654.499 Loop time of 13.7531 on 1 procs for 1000 steps with 2000 atoms Performance: 6.282 ns/day, 3.820 hours/ns, 72.711 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.248 | 13.248 | 13.248 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094366 | 0.094366 | 0.094366 | 0.0 | 0.69 Output | 0.00015473 | 0.00015473 | 0.00015473 | 0.0 | 0.00 Modify | 0.35152 | 0.35152 | 0.35152 | 0.0 | 2.56 Other | | 0.05947 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137670.0 ave 137670 max 137670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137670 Ave neighs/atom = 68.835000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.681499573561, Press = -1.18107344826223 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10479.337 -10479.337 -10548.842 -10548.842 268.99004 268.99004 28312.81 28312.81 -1654.499 -1654.499 30000 -10476.344 -10476.344 -10549.461 -10549.461 282.96845 282.96845 28257.728 28257.728 1398.1111 1398.1111 Loop time of 13.7122 on 1 procs for 1000 steps with 2000 atoms Performance: 6.301 ns/day, 3.809 hours/ns, 72.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.208 | 13.208 | 13.208 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094932 | 0.094932 | 0.094932 | 0.0 | 0.69 Output | 0.00020001 | 0.00020001 | 0.00020001 | 0.0 | 0.00 Modify | 0.34975 | 0.34975 | 0.34975 | 0.0 | 2.55 Other | | 0.05971 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136744.0 ave 136744 max 136744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136744 Ave neighs/atom = 68.372000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.690953424312, Press = -0.181087794161968 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10476.344 -10476.344 -10549.461 -10549.461 282.96845 282.96845 28257.728 28257.728 1398.1111 1398.1111 31000 -10479.358 -10479.358 -10548.712 -10548.712 268.40727 268.40727 28316.653 28316.653 -1825.4639 -1825.4639 Loop time of 13.7337 on 1 procs for 1000 steps with 2000 atoms Performance: 6.291 ns/day, 3.815 hours/ns, 72.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094297 | 0.094297 | 0.094297 | 0.0 | 0.69 Output | 0.0002023 | 0.0002023 | 0.0002023 | 0.0 | 0.00 Modify | 0.34956 | 0.34956 | 0.34956 | 0.0 | 2.55 Other | | 0.05957 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137290.0 ave 137290 max 137290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137290 Ave neighs/atom = 68.645000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.750387879042, Press = -0.681654245504606 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10479.358 -10479.358 -10548.712 -10548.712 268.40727 268.40727 28316.653 28316.653 -1825.4639 -1825.4639 32000 -10473.824 -10473.824 -10549.268 -10549.268 291.97712 291.97712 28244.351 28244.351 2162.5214 2162.5214 Loop time of 13.7101 on 1 procs for 1000 steps with 2000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.939 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.206 | 13.206 | 13.206 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094802 | 0.094802 | 0.094802 | 0.0 | 0.69 Output | 0.00015699 | 0.00015699 | 0.00015699 | 0.0 | 0.00 Modify | 0.34966 | 0.34966 | 0.34966 | 0.0 | 2.55 Other | | 0.05905 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136448.0 ave 136448 max 136448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136448 Ave neighs/atom = 68.224000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.789620929928, Press = 0.31204874861927 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10473.824 -10473.824 -10549.268 -10549.268 291.97712 291.97712 28244.351 28244.351 2162.5214 2162.5214 33000 -10480.385 -10480.385 -10548.417 -10548.417 263.28786 263.28786 28293.51 28293.51 -526.77284 -526.77284 Loop time of 13.7528 on 1 procs for 1000 steps with 2000 atoms Performance: 6.282 ns/day, 3.820 hours/ns, 72.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.247 | 13.247 | 13.247 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094674 | 0.094674 | 0.094674 | 0.0 | 0.69 Output | 0.00015435 | 0.00015435 | 0.00015435 | 0.0 | 0.00 Modify | 0.35053 | 0.35053 | 0.35053 | 0.0 | 2.55 Other | | 0.0601 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137306.0 ave 137306 max 137306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137306 Ave neighs/atom = 68.653000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.801837467491, Press = -1.04755031346147 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10480.385 -10480.385 -10548.417 -10548.417 263.28786 263.28786 28293.51 28293.51 -526.77284 -526.77284 34000 -10477.728 -10477.728 -10549.363 -10549.363 277.23157 277.23157 28276.037 28276.037 466.76547 466.76547 Loop time of 13.7255 on 1 procs for 1000 steps with 2000 atoms Performance: 6.295 ns/day, 3.813 hours/ns, 72.857 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.22 | 13.22 | 13.22 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095273 | 0.095273 | 0.095273 | 0.0 | 0.69 Output | 0.00015482 | 0.00015482 | 0.00015482 | 0.0 | 0.00 Modify | 0.35044 | 0.35044 | 0.35044 | 0.0 | 2.55 Other | | 0.05982 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137020.0 ave 137020 max 137020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137020 Ave neighs/atom = 68.510000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.762385756532, Press = 0.692452640192444 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10477.728 -10477.728 -10549.363 -10549.363 277.23157 277.23157 28276.037 28276.037 466.76547 466.76547 35000 -10480.275 -10480.275 -10550.342 -10550.342 271.16755 271.16755 28306.465 28306.465 -1617.921 -1617.921 Loop time of 13.7216 on 1 procs for 1000 steps with 2000 atoms Performance: 6.297 ns/day, 3.812 hours/ns, 72.878 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.217 | 13.217 | 13.217 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095134 | 0.095134 | 0.095134 | 0.0 | 0.69 Output | 0.00015667 | 0.00015667 | 0.00015667 | 0.0 | 0.00 Modify | 0.35026 | 0.35026 | 0.35026 | 0.0 | 2.55 Other | | 0.05942 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137032.0 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 68.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.650606039734, Press = -0.830860858043007 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10480.275 -10480.275 -10550.342 -10550.342 271.16755 271.16755 28306.465 28306.465 -1617.921 -1617.921 36000 -10477.06 -10477.06 -10548.076 -10548.076 274.84164 274.84164 28257.991 28257.991 1394.3253 1394.3253 Loop time of 13.7167 on 1 procs for 1000 steps with 2000 atoms Performance: 6.299 ns/day, 3.810 hours/ns, 72.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.211 | 13.211 | 13.211 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095149 | 0.095149 | 0.095149 | 0.0 | 0.69 Output | 0.00015502 | 0.00015502 | 0.00015502 | 0.0 | 0.00 Modify | 0.35055 | 0.35055 | 0.35055 | 0.0 | 2.56 Other | | 0.06006 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136772.0 ave 136772 max 136772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136772 Ave neighs/atom = 68.386000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.600537819588, Press = 0.0138425336452929 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10477.06 -10477.06 -10548.076 -10548.076 274.84164 274.84164 28257.991 28257.991 1394.3253 1394.3253 37000 -10482.821 -10482.821 -10552.218 -10552.218 268.57438 268.57438 28337.014 28337.014 -3822.6685 -3822.6685 Loop time of 13.757 on 1 procs for 1000 steps with 2000 atoms Performance: 6.280 ns/day, 3.821 hours/ns, 72.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.251 | 13.251 | 13.251 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095178 | 0.095178 | 0.095178 | 0.0 | 0.69 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.3508 | 0.3508 | 0.3508 | 0.0 | 2.55 Other | | 0.05995 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137408.0 ave 137408 max 137408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137408 Ave neighs/atom = 68.704000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.544194724925, Press = -0.0372922670715598 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10482.821 -10482.821 -10552.218 -10552.218 268.57438 268.57438 28337.014 28337.014 -3822.6685 -3822.6685 38000 -10475.802 -10475.802 -10548.562 -10548.562 281.59054 281.59054 28236.99 28236.99 2586.0134 2586.0134 Loop time of 13.6959 on 1 procs for 1000 steps with 2000 atoms Performance: 6.308 ns/day, 3.804 hours/ns, 73.014 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.192 | 13.192 | 13.192 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094053 | 0.094053 | 0.094053 | 0.0 | 0.69 Output | 0.0001563 | 0.0001563 | 0.0001563 | 0.0 | 0.00 Modify | 0.35068 | 0.35068 | 0.35068 | 0.0 | 2.56 Other | | 0.05937 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136204.0 ave 136204 max 136204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136204 Ave neighs/atom = 68.102000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.492748687165, Press = 0.802378360079724 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10475.802 -10475.802 -10548.562 -10548.562 281.59054 281.59054 28236.99 28236.99 2586.0134 2586.0134 39000 -10475.707 -10475.707 -10549.261 -10549.261 284.66257 284.66257 28309.839 28309.839 -1354.1523 -1354.1523 Loop time of 13.7599 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.822 hours/ns, 72.675 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094418 | 0.094418 | 0.094418 | 0.0 | 0.69 Output | 0.00015861 | 0.00015861 | 0.00015861 | 0.0 | 0.00 Modify | 0.35118 | 0.35118 | 0.35118 | 0.0 | 2.55 Other | | 0.05961 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137618.0 ave 137618 max 137618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137618 Ave neighs/atom = 68.809000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.510258384969, Press = -0.40672452765997 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10475.707 -10475.707 -10549.261 -10549.261 284.66257 284.66257 28309.839 28309.839 -1354.1523 -1354.1523 40000 -10479.223 -10479.223 -10549.445 -10549.445 271.76731 271.76731 28267.79 28267.79 940.76632 940.76632 Loop time of 13.7265 on 1 procs for 1000 steps with 2000 atoms Performance: 6.294 ns/day, 3.813 hours/ns, 72.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.221 | 13.221 | 13.221 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0948 | 0.0948 | 0.0948 | 0.0 | 0.69 Output | 0.00015425 | 0.00015425 | 0.00015425 | 0.0 | 0.00 Modify | 0.35043 | 0.35043 | 0.35043 | 0.0 | 2.55 Other | | 0.05964 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136772.0 ave 136772 max 136772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136772 Ave neighs/atom = 68.386000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.562585757947, Press = 0.637531081704165 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10479.223 -10479.223 -10549.445 -10549.445 271.76731 271.76731 28267.79 28267.79 940.76632 940.76632 41000 -10474.606 -10474.606 -10548.525 -10548.525 286.07481 286.07481 28304.379 28304.379 -843.76152 -843.76152 Loop time of 13.7611 on 1 procs for 1000 steps with 2000 atoms Performance: 6.279 ns/day, 3.823 hours/ns, 72.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095054 | 0.095054 | 0.095054 | 0.0 | 0.69 Output | 0.00015601 | 0.00015601 | 0.00015601 | 0.0 | 0.00 Modify | 0.35118 | 0.35118 | 0.35118 | 0.0 | 2.55 Other | | 0.05992 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137312.0 ave 137312 max 137312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137312 Ave neighs/atom = 68.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.607286932397, Press = -0.72942660666065 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10474.606 -10474.606 -10548.525 -10548.525 286.07481 286.07481 28304.379 28304.379 -843.76152 -843.76152 42000 -10478.619 -10478.619 -10549.16 -10549.16 273.0016 273.0016 28273.677 28273.677 195.06185 195.06185 Loop time of 13.7104 on 1 procs for 1000 steps with 2000 atoms Performance: 6.302 ns/day, 3.808 hours/ns, 72.938 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.204 | 13.204 | 13.204 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095085 | 0.095085 | 0.095085 | 0.0 | 0.69 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.351 | 0.351 | 0.351 | 0.0 | 2.56 Other | | 0.05965 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136988.0 ave 136988 max 136988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136988 Ave neighs/atom = 68.494000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.620358002185, Press = 1.36780440354828 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10478.619 -10478.619 -10549.16 -10549.16 273.0016 273.0016 28273.677 28273.677 195.06185 195.06185 43000 -10479.761 -10479.761 -10549.066 -10549.066 268.21758 268.21758 28298.801 28298.801 -810.83364 -810.83364 Loop time of 13.7473 on 1 procs for 1000 steps with 2000 atoms Performance: 6.285 ns/day, 3.819 hours/ns, 72.741 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.242 | 13.242 | 13.242 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093806 | 0.093806 | 0.093806 | 0.0 | 0.68 Output | 0.00015686 | 0.00015686 | 0.00015686 | 0.0 | 0.00 Modify | 0.35128 | 0.35128 | 0.35128 | 0.0 | 2.56 Other | | 0.06012 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137330.0 ave 137330 max 137330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137330 Ave neighs/atom = 68.665000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.632779037049, Press = -2.00888047108709 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10479.761 -10479.761 -10549.066 -10549.066 268.21758 268.21758 28298.801 28298.801 -810.83364 -810.83364 44000 -10478.242 -10478.242 -10549.084 -10549.084 274.16851 274.16851 28260.983 28260.983 1132.0177 1132.0177 Loop time of 13.7494 on 1 procs for 1000 steps with 2000 atoms Performance: 6.284 ns/day, 3.819 hours/ns, 72.730 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.243 | 13.243 | 13.243 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094969 | 0.094969 | 0.094969 | 0.0 | 0.69 Output | 0.00019566 | 0.00019566 | 0.00019566 | 0.0 | 0.00 Modify | 0.35131 | 0.35131 | 0.35131 | 0.0 | 2.56 Other | | 0.05964 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136908.0 ave 136908 max 136908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136908 Ave neighs/atom = 68.454000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.610560012105, Press = 0.821772127177038 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10478.242 -10478.242 -10549.084 -10549.084 274.16851 274.16851 28260.983 28260.983 1132.0177 1132.0177 45000 -10479.348 -10479.348 -10548.2 -10548.2 266.4651 266.4651 28289.682 28289.682 -193.02282 -193.02282 Loop time of 13.7355 on 1 procs for 1000 steps with 2000 atoms Performance: 6.290 ns/day, 3.815 hours/ns, 72.804 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.23 | 13.23 | 13.23 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095098 | 0.095098 | 0.095098 | 0.0 | 0.69 Output | 0.00015439 | 0.00015439 | 0.00015439 | 0.0 | 0.00 Modify | 0.35032 | 0.35032 | 0.35032 | 0.0 | 2.55 Other | | 0.05972 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137242.0 ave 137242 max 137242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137242 Ave neighs/atom = 68.621000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.618411756123, Press = 0.013511555616035 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10479.348 -10479.348 -10548.2 -10548.2 266.4651 266.4651 28289.682 28289.682 -193.02282 -193.02282 46000 -10480.293 -10480.293 -10548.21 -10548.21 262.84462 262.84462 28288.463 28288.463 -208.55229 -208.55229 Loop time of 13.7279 on 1 procs for 1000 steps with 2000 atoms Performance: 6.294 ns/day, 3.813 hours/ns, 72.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.223 | 13.223 | 13.223 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094628 | 0.094628 | 0.094628 | 0.0 | 0.69 Output | 0.00015494 | 0.00015494 | 0.00015494 | 0.0 | 0.00 Modify | 0.34976 | 0.34976 | 0.34976 | 0.0 | 2.55 Other | | 0.06011 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136900.0 ave 136900 max 136900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136900 Ave neighs/atom = 68.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.609493026103, Press = 1.13992234831198 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10480.293 -10480.293 -10548.21 -10548.21 262.84462 262.84462 28288.463 28288.463 -208.55229 -208.55229 47000 -10476.981 -10476.981 -10548.483 -10548.483 276.72232 276.72232 28259.092 28259.092 1532.8317 1532.8317 Loop time of 13.7319 on 1 procs for 1000 steps with 2000 atoms Performance: 6.292 ns/day, 3.814 hours/ns, 72.823 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09463 | 0.09463 | 0.09463 | 0.0 | 0.69 Output | 0.00015623 | 0.00015623 | 0.00015623 | 0.0 | 0.00 Modify | 0.35064 | 0.35064 | 0.35064 | 0.0 | 2.55 Other | | 0.05941 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137108.0 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 68.554000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.658909116155, Press = -0.674223091462596 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10476.981 -10476.981 -10548.483 -10548.483 276.72232 276.72232 28259.092 28259.092 1532.8317 1532.8317 48000 -10477.18 -10477.18 -10546.748 -10546.748 269.23705 269.23705 28325.358 28325.358 -1758.4763 -1758.4763 Loop time of 13.7263 on 1 procs for 1000 steps with 2000 atoms Performance: 6.294 ns/day, 3.813 hours/ns, 72.853 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.221 | 13.221 | 13.221 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094587 | 0.094587 | 0.094587 | 0.0 | 0.69 Output | 0.00019487 | 0.00019487 | 0.00019487 | 0.0 | 0.00 Modify | 0.35022 | 0.35022 | 0.35022 | 0.0 | 2.55 Other | | 0.06001 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137246.0 ave 137246 max 137246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137246 Ave neighs/atom = 68.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.653150740557, Press = 0.0338578319032928 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10477.18 -10477.18 -10546.748 -10546.748 269.23705 269.23705 28325.358 28325.358 -1758.4763 -1758.4763 49000 -10480.566 -10480.566 -10550.922 -10550.922 272.28563 272.28563 28197.056 28197.056 4453.2525 4453.2525 Loop time of 13.7146 on 1 procs for 1000 steps with 2000 atoms Performance: 6.300 ns/day, 3.810 hours/ns, 72.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.208 | 13.208 | 13.208 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095579 | 0.095579 | 0.095579 | 0.0 | 0.70 Output | 0.00019339 | 0.00019339 | 0.00019339 | 0.0 | 0.00 Modify | 0.35077 | 0.35077 | 0.35077 | 0.0 | 2.56 Other | | 0.05953 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136918.0 ave 136918 max 136918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136918 Ave neighs/atom = 68.459000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.612620053533, Press = 0.0732270969449713 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10480.566 -10480.566 -10550.922 -10550.922 272.28563 272.28563 28197.056 28197.056 4453.2525 4453.2525 50000 -10478.974 -10478.974 -10548.39 -10548.39 268.64752 268.64752 28316.069 28316.069 -1536.5926 -1536.5926 Loop time of 13.7282 on 1 procs for 1000 steps with 2000 atoms Performance: 6.294 ns/day, 3.813 hours/ns, 72.843 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.223 | 13.223 | 13.223 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094644 | 0.094644 | 0.094644 | 0.0 | 0.69 Output | 0.00015557 | 0.00015557 | 0.00015557 | 0.0 | 0.00 Modify | 0.35083 | 0.35083 | 0.35083 | 0.0 | 2.56 Other | | 0.05926 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137478.0 ave 137478 max 137478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137478 Ave neighs/atom = 68.739000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.532497330129, Press = -0.141452837365111 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10478.974 -10478.974 -10548.39 -10548.39 268.64752 268.64752 28316.069 28316.069 -1536.5926 -1536.5926 51000 -10480.253 -10480.253 -10550.181 -10550.181 270.62501 270.62501 28267.022 28267.022 571.99172 571.99172 Loop time of 13.7132 on 1 procs for 1000 steps with 2000 atoms Performance: 6.301 ns/day, 3.809 hours/ns, 72.923 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.208 | 13.208 | 13.208 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09543 | 0.09543 | 0.09543 | 0.0 | 0.70 Output | 0.00015555 | 0.00015555 | 0.00015555 | 0.0 | 0.00 Modify | 0.35007 | 0.35007 | 0.35007 | 0.0 | 2.55 Other | | 0.05955 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136704.0 ave 136704 max 136704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136704 Ave neighs/atom = 68.352000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.513379310541, Press = 0.195654322962615 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10480.253 -10480.253 -10550.181 -10550.181 270.62501 270.62501 28267.022 28267.022 571.99172 571.99172 52000 -10472.202 -10472.202 -10545.527 -10545.527 283.77473 283.77473 28291.963 28291.963 762.80355 762.80355 Loop time of 13.7395 on 1 procs for 1000 steps with 2000 atoms Performance: 6.288 ns/day, 3.817 hours/ns, 72.783 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.233 | 13.233 | 13.233 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094045 | 0.094045 | 0.094045 | 0.0 | 0.68 Output | 0.00020423 | 0.00020423 | 0.00020423 | 0.0 | 0.00 Modify | 0.35171 | 0.35171 | 0.35171 | 0.0 | 2.56 Other | | 0.06003 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137016.0 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 68.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.544281717199, Press = 0.106301201237443 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10472.202 -10472.202 -10545.527 -10545.527 283.77473 283.77473 28291.963 28291.963 762.80355 762.80355 53000 -10479.028 -10479.028 -10549.538 -10549.538 272.88104 272.88104 28330.408 28330.408 -2715.8653 -2715.8653 Loop time of 13.7621 on 1 procs for 1000 steps with 2000 atoms Performance: 6.278 ns/day, 3.823 hours/ns, 72.663 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.255 | 13.255 | 13.255 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094498 | 0.094498 | 0.094498 | 0.0 | 0.69 Output | 0.00015619 | 0.00015619 | 0.00015619 | 0.0 | 0.00 Modify | 0.35192 | 0.35192 | 0.35192 | 0.0 | 2.56 Other | | 0.06035 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137266.0 ave 137266 max 137266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137266 Ave neighs/atom = 68.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.575580184988, Press = 1.06800980734551 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10479.028 -10479.028 -10549.538 -10549.538 272.88104 272.88104 28330.408 28330.408 -2715.8653 -2715.8653 54000 -10474.251 -10474.251 -10548.638 -10548.638 287.88712 287.88712 28243.615 28243.615 2202.714 2202.714 Loop time of 13.711 on 1 procs for 1000 steps with 2000 atoms Performance: 6.302 ns/day, 3.809 hours/ns, 72.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.206 | 13.206 | 13.206 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09443 | 0.09443 | 0.09443 | 0.0 | 0.69 Output | 0.00015409 | 0.00015409 | 0.00015409 | 0.0 | 0.00 Modify | 0.35066 | 0.35066 | 0.35066 | 0.0 | 2.56 Other | | 0.0598 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136424.0 ave 136424 max 136424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136424 Ave neighs/atom = 68.212000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.613433940469, Press = -0.468040620927094 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10474.251 -10474.251 -10548.638 -10548.638 287.88712 287.88712 28243.615 28243.615 2202.714 2202.714 55000 -10478.777 -10478.777 -10550.535 -10550.535 277.71136 277.71136 28309.596 28309.596 -1540.7732 -1540.7732 Loop time of 13.7373 on 1 procs for 1000 steps with 2000 atoms Performance: 6.289 ns/day, 3.816 hours/ns, 72.794 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.232 | 13.232 | 13.232 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094667 | 0.094667 | 0.094667 | 0.0 | 0.69 Output | 0.00020023 | 0.00020023 | 0.00020023 | 0.0 | 0.00 Modify | 0.35053 | 0.35053 | 0.35053 | 0.0 | 2.55 Other | | 0.05942 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137612.0 ave 137612 max 137612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137612 Ave neighs/atom = 68.806000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.645119883446, Press = 0.410490633527608 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10478.777 -10478.777 -10550.535 -10550.535 277.71136 277.71136 28309.596 28309.596 -1540.7732 -1540.7732 56000 -10479.346 -10479.346 -10548.767 -10548.767 268.66831 268.66831 28259.369 28259.369 1259.0213 1259.0213 Loop time of 13.7221 on 1 procs for 1000 steps with 2000 atoms Performance: 6.296 ns/day, 3.812 hours/ns, 72.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.217 | 13.217 | 13.217 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094938 | 0.094938 | 0.094938 | 0.0 | 0.69 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.35038 | 0.35038 | 0.35038 | 0.0 | 2.55 Other | | 0.05918 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136502.0 ave 136502 max 136502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136502 Ave neighs/atom = 68.251000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.650387643227, Press = 0.218783363604186 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10479.346 -10479.346 -10548.767 -10548.767 268.66831 268.66831 28259.369 28259.369 1259.0213 1259.0213 57000 -10476.781 -10476.781 -10548.43 -10548.43 277.28819 277.28819 28274.92 28274.92 904.41658 904.41658 Loop time of 13.744 on 1 procs for 1000 steps with 2000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.239 | 13.239 | 13.239 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094195 | 0.094195 | 0.094195 | 0.0 | 0.69 Output | 0.00015326 | 0.00015326 | 0.00015326 | 0.0 | 0.00 Modify | 0.3501 | 0.3501 | 0.3501 | 0.0 | 2.55 Other | | 0.06024 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137338.0 ave 137338 max 137338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137338 Ave neighs/atom = 68.669000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.597520651713, Press = -0.0381563738315739 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10476.781 -10476.781 -10548.43 -10548.43 277.28819 277.28819 28274.92 28274.92 904.41658 904.41658 58000 -10478.85 -10478.85 -10548.909 -10548.909 271.1334 271.1334 28317.044 28317.044 -1830.811 -1830.811 Loop time of 13.7498 on 1 procs for 1000 steps with 2000 atoms Performance: 6.284 ns/day, 3.819 hours/ns, 72.728 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.244 | 13.244 | 13.244 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094477 | 0.094477 | 0.094477 | 0.0 | 0.69 Output | 0.00015822 | 0.00015822 | 0.00015822 | 0.0 | 0.00 Modify | 0.35138 | 0.35138 | 0.35138 | 0.0 | 2.56 Other | | 0.05979 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137366.0 ave 137366 max 137366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137366 Ave neighs/atom = 68.683000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.592641992713, Press = 0.00680569152335299 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10478.85 -10478.85 -10548.909 -10548.909 271.1334 271.1334 28317.044 28317.044 -1830.811 -1830.811 59000 -10475.252 -10475.252 -10547.887 -10547.887 281.10221 281.10221 28235.041 28235.041 2990.8419 2990.8419 Loop time of 13.7326 on 1 procs for 1000 steps with 2000 atoms Performance: 6.292 ns/day, 3.815 hours/ns, 72.819 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.227 | 13.227 | 13.227 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094878 | 0.094878 | 0.094878 | 0.0 | 0.69 Output | 0.00020278 | 0.00020278 | 0.00020278 | 0.0 | 0.00 Modify | 0.35042 | 0.35042 | 0.35042 | 0.0 | 2.55 Other | | 0.05968 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136636.0 ave 136636 max 136636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136636 Ave neighs/atom = 68.318000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.623938958487, Press = 0.0183686253558572 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10475.252 -10475.252 -10547.887 -10547.887 281.10221 281.10221 28235.041 28235.041 2990.8419 2990.8419 60000 -10479.877 -10479.877 -10549.85 -10549.85 270.80096 270.80096 28320.098 28320.098 -2394.8834 -2394.8834 Loop time of 13.7451 on 1 procs for 1000 steps with 2000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.753 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.24 | 13.24 | 13.24 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094708 | 0.094708 | 0.094708 | 0.0 | 0.69 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.35049 | 0.35049 | 0.35049 | 0.0 | 2.55 Other | | 0.05965 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137578.0 ave 137578 max 137578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137578 Ave neighs/atom = 68.789000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.642649285681, Press = 0.0596791989893456 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10479.877 -10479.877 -10549.85 -10549.85 270.80096 270.80096 28320.098 28320.098 -2394.8834 -2394.8834 61000 -10478.556 -10478.556 -10548.195 -10548.195 269.51044 269.51044 28281.785 28281.785 406.86998 406.86998 Loop time of 13.7112 on 1 procs for 1000 steps with 2000 atoms Performance: 6.301 ns/day, 3.809 hours/ns, 72.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.206 | 13.206 | 13.206 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094667 | 0.094667 | 0.094667 | 0.0 | 0.69 Output | 0.00015666 | 0.00015666 | 0.00015666 | 0.0 | 0.00 Modify | 0.35028 | 0.35028 | 0.35028 | 0.0 | 2.55 Other | | 0.06042 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136552.0 ave 136552 max 136552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136552 Ave neighs/atom = 68.276000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.671002218426, Press = 0.124943946871032 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10478.556 -10478.556 -10548.195 -10548.195 269.51044 269.51044 28281.785 28281.785 406.86998 406.86998 62000 -10477.636 -10477.636 -10549.03 -10549.03 276.30102 276.30102 28290.953 28290.953 -415.42194 -415.42194 Loop time of 13.8777 on 1 procs for 1000 steps with 2000 atoms Performance: 6.226 ns/day, 3.855 hours/ns, 72.058 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.37 | 13.37 | 13.37 | 0.0 | 96.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095468 | 0.095468 | 0.095468 | 0.0 | 0.69 Output | 0.00019857 | 0.00019857 | 0.00019857 | 0.0 | 0.00 Modify | 0.35247 | 0.35247 | 0.35247 | 0.0 | 2.54 Other | | 0.05909 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137036.0 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.693282524945, Press = -0.081311582376947 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10477.636 -10477.636 -10549.03 -10549.03 276.30102 276.30102 28290.953 28290.953 -415.42194 -415.42194 63000 -10479.42 -10479.42 -10550.126 -10550.126 273.63737 273.63737 28243.332 28243.332 1969.2117 1969.2117 Loop time of 13.8269 on 1 procs for 1000 steps with 2000 atoms Performance: 6.249 ns/day, 3.841 hours/ns, 72.323 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.318 | 13.318 | 13.318 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095576 | 0.095576 | 0.095576 | 0.0 | 0.69 Output | 0.00044789 | 0.00044789 | 0.00044789 | 0.0 | 0.00 Modify | 0.35229 | 0.35229 | 0.35229 | 0.0 | 2.55 Other | | 0.06026 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137128.0 ave 137128 max 137128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137128 Ave neighs/atom = 68.564000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.68858194884, Press = 0.548798897438575 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10479.42 -10479.42 -10550.126 -10550.126 273.63737 273.63737 28243.332 28243.332 1969.2117 1969.2117 64000 -10476.789 -10476.789 -10549.138 -10549.138 279.99786 279.99786 28332.913 28332.913 -2627.5446 -2627.5446 Loop time of 13.7981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.474 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095204 | 0.095204 | 0.095204 | 0.0 | 0.69 Output | 0.00015463 | 0.00015463 | 0.00015463 | 0.0 | 0.00 Modify | 0.35312 | 0.35312 | 0.35312 | 0.0 | 2.56 Other | | 0.06017 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137442.0 ave 137442 max 137442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137442 Ave neighs/atom = 68.721000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.712281400645, Press = -0.779723985298057 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10476.789 -10476.789 -10549.138 -10549.138 279.99786 279.99786 28332.913 28332.913 -2627.5446 -2627.5446 65000 -10476.215 -10476.215 -10547.759 -10547.759 276.88291 276.88291 28220.845 28220.845 4039.1403 4039.1403 Loop time of 13.7755 on 1 procs for 1000 steps with 2000 atoms Performance: 6.272 ns/day, 3.827 hours/ns, 72.593 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.265 | 13.265 | 13.265 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095566 | 0.095566 | 0.095566 | 0.0 | 0.69 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.35461 | 0.35461 | 0.35461 | 0.0 | 2.57 Other | | 0.05987 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136564.0 ave 136564 max 136564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136564 Ave neighs/atom = 68.282000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.697193871064, Press = 0.604208798073471 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10476.215 -10476.215 -10547.759 -10547.759 276.88291 276.88291 28220.845 28220.845 4039.1403 4039.1403 66000 -10479.987 -10479.987 -10548.516 -10548.516 265.21331 265.21331 28307.727 28307.727 -1355.135 -1355.135 Loop time of 13.8303 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.305 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.319 | 13.319 | 13.319 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096449 | 0.096449 | 0.096449 | 0.0 | 0.70 Output | 0.00015571 | 0.00015571 | 0.00015571 | 0.0 | 0.00 Modify | 0.35449 | 0.35449 | 0.35449 | 0.0 | 2.56 Other | | 0.06027 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137910.0 ave 137910 max 137910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137910 Ave neighs/atom = 68.955000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.694317455481, Press = 0.0140092563288701 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10479.987 -10479.987 -10548.516 -10548.516 265.21331 265.21331 28307.727 28307.727 -1355.135 -1355.135 67000 -10475.204 -10475.204 -10546.733 -10546.733 276.82426 276.82426 28286.588 28286.588 104.89771 104.89771 Loop time of 13.8074 on 1 procs for 1000 steps with 2000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096413 | 0.096413 | 0.096413 | 0.0 | 0.70 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.35446 | 0.35446 | 0.35446 | 0.0 | 2.57 Other | | 0.06047 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137002.0 ave 137002 max 137002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137002 Ave neighs/atom = 68.501000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.713439748973, Press = -0.420672911371898 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10475.204 -10475.204 -10546.733 -10546.733 276.82426 276.82426 28286.588 28286.588 104.89771 104.89771 68000 -10477.876 -10477.876 -10550.342 -10550.342 280.44888 280.44888 28299.779 28299.779 -1308.5758 -1308.5758 Loop time of 13.8119 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.301 | 13.301 | 13.301 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09586 | 0.09586 | 0.09586 | 0.0 | 0.69 Output | 0.00015578 | 0.00015578 | 0.00015578 | 0.0 | 0.00 Modify | 0.35437 | 0.35437 | 0.35437 | 0.0 | 2.57 Other | | 0.06083 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137604.0 ave 137604 max 137604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137604 Ave neighs/atom = 68.802000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.708524004173, Press = 0.328458880039863 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10477.876 -10477.876 -10550.342 -10550.342 280.44888 280.44888 28299.779 28299.779 -1308.5758 -1308.5758 69000 -10477.116 -10477.116 -10548.429 -10548.429 275.98734 275.98734 28228.577 28228.577 3228.5345 3228.5345 Loop time of 13.8006 on 1 procs for 1000 steps with 2000 atoms Performance: 6.261 ns/day, 3.834 hours/ns, 72.460 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.29 | 13.29 | 13.29 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095847 | 0.095847 | 0.095847 | 0.0 | 0.69 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.35429 | 0.35429 | 0.35429 | 0.0 | 2.57 Other | | 0.06031 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136790.0 ave 136790 max 136790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136790 Ave neighs/atom = 68.395000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.724678258509, Press = -0.200265546034788 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10477.116 -10477.116 -10548.429 -10548.429 275.98734 275.98734 28228.577 28228.577 3228.5345 3228.5345 70000 -10479.122 -10479.122 -10549.126 -10549.126 270.92175 270.92175 28343.512 28343.512 -3322.01 -3322.01 Loop time of 13.814 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.390 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.303 | 13.303 | 13.303 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095742 | 0.095742 | 0.095742 | 0.0 | 0.69 Output | 0.00015729 | 0.00015729 | 0.00015729 | 0.0 | 0.00 Modify | 0.35483 | 0.35483 | 0.35483 | 0.0 | 2.57 Other | | 0.06027 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137794.0 ave 137794 max 137794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137794 Ave neighs/atom = 68.897000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.733878454652, Press = 0.102675055810301 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10479.122 -10479.122 -10549.126 -10549.126 270.92175 270.92175 28343.512 28343.512 -3322.01 -3322.01 71000 -10476.607 -10476.607 -10548.81 -10548.81 279.43081 279.43081 28275.71 28275.71 586.97146 586.97146 Loop time of 13.798 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.474 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095616 | 0.095616 | 0.095616 | 0.0 | 0.69 Output | 0.00015413 | 0.00015413 | 0.00015413 | 0.0 | 0.00 Modify | 0.35451 | 0.35451 | 0.35451 | 0.0 | 2.57 Other | | 0.06036 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136560.0 ave 136560 max 136560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136560 Ave neighs/atom = 68.280000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.758215797597, Press = 0.268342863893139 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10476.607 -10476.607 -10548.81 -10548.81 279.43081 279.43081 28275.71 28275.71 586.97146 586.97146 72000 -10476.946 -10476.946 -10548.559 -10548.559 277.14753 277.14753 28294.6 28294.6 -328.03204 -328.03204 Loop time of 13.8089 on 1 procs for 1000 steps with 2000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096483 | 0.096483 | 0.096483 | 0.0 | 0.70 Output | 0.00020486 | 0.00020486 | 0.00020486 | 0.0 | 0.00 Modify | 0.35331 | 0.35331 | 0.35331 | 0.0 | 2.56 Other | | 0.06026 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137016.0 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 68.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.736804277246, Press = 0.192859872208439 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10476.946 -10476.946 -10548.559 -10548.559 277.14753 277.14753 28294.6 28294.6 -328.03204 -328.03204 73000 -10480.223 -10480.223 -10551.354 -10551.354 275.28521 275.28521 28271.824 28271.824 84.794973 84.794973 Loop time of 13.8307 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.303 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.319 | 13.319 | 13.319 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096402 | 0.096402 | 0.096402 | 0.0 | 0.70 Output | 0.00020667 | 0.00020667 | 0.00020667 | 0.0 | 0.00 Modify | 0.35463 | 0.35463 | 0.35463 | 0.0 | 2.56 Other | | 0.06007 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137234.0 ave 137234 max 137234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137234 Ave neighs/atom = 68.617000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.708098267737, Press = -0.221710819334749 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10480.223 -10480.223 -10551.354 -10551.354 275.28521 275.28521 28271.824 28271.824 84.794973 84.794973 74000 -10479.67 -10479.67 -10548.664 -10548.664 267.01354 267.01354 28297.433 28297.433 -892.22018 -892.22018 Loop time of 13.8101 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095227 | 0.095227 | 0.095227 | 0.0 | 0.69 Output | 0.00015569 | 0.00015569 | 0.00015569 | 0.0 | 0.00 Modify | 0.35394 | 0.35394 | 0.35394 | 0.0 | 2.56 Other | | 0.06068 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137016.0 ave 137016 max 137016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137016 Ave neighs/atom = 68.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.699710388954, Press = 0.907591893579118 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10479.67 -10479.67 -10548.664 -10548.664 267.01354 267.01354 28297.433 28297.433 -892.22018 -892.22018 75000 -10478.601 -10478.601 -10550.514 -10550.514 278.31234 278.31234 28275.093 28275.093 246.54862 246.54862 Loop time of 13.8143 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.837 hours/ns, 72.389 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095998 | 0.095998 | 0.095998 | 0.0 | 0.69 Output | 0.00015379 | 0.00015379 | 0.00015379 | 0.0 | 0.00 Modify | 0.35448 | 0.35448 | 0.35448 | 0.0 | 2.57 Other | | 0.06002 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136996.0 ave 136996 max 136996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136996 Ave neighs/atom = 68.498000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.651940447117, Press = -1.21508772367727 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10478.601 -10478.601 -10550.514 -10550.514 278.31234 278.31234 28275.093 28275.093 246.54862 246.54862 76000 -10480.043 -10480.043 -10548.315 -10548.315 264.21824 264.21824 28293.184 28293.184 -465.344 -465.344 Loop time of 13.7934 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.831 hours/ns, 72.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095938 | 0.095938 | 0.095938 | 0.0 | 0.70 Output | 0.00015658 | 0.00015658 | 0.00015658 | 0.0 | 0.00 Modify | 0.3552 | 0.3552 | 0.3552 | 0.0 | 2.58 Other | | 0.05954 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137062.0 ave 137062 max 137062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137062 Ave neighs/atom = 68.531000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.638528052963, Press = 0.469644532104502 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10480.043 -10480.043 -10548.315 -10548.315 264.21824 264.21824 28293.184 28293.184 -465.344 -465.344 77000 -10476.413 -10476.413 -10547.846 -10547.846 276.45371 276.45371 28260.121 28260.121 1732.9035 1732.9035 Loop time of 13.812 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096852 | 0.096852 | 0.096852 | 0.0 | 0.70 Output | 0.0001553 | 0.0001553 | 0.0001553 | 0.0 | 0.00 Modify | 0.35488 | 0.35488 | 0.35488 | 0.0 | 2.57 Other | | 0.06021 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137156.0 ave 137156 max 137156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137156 Ave neighs/atom = 68.578000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.616148905126, Press = -0.263111783987453 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10476.413 -10476.413 -10547.846 -10547.846 276.45371 276.45371 28260.121 28260.121 1732.9035 1732.9035 78000 -10476.641 -10476.641 -10548.688 -10548.688 278.8304 278.8304 28310.998 28310.998 -1356.0797 -1356.0797 Loop time of 13.8037 on 1 procs for 1000 steps with 2000 atoms Performance: 6.259 ns/day, 3.834 hours/ns, 72.445 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09578 | 0.09578 | 0.09578 | 0.0 | 0.69 Output | 0.00021173 | 0.00021173 | 0.00021173 | 0.0 | 0.00 Modify | 0.35475 | 0.35475 | 0.35475 | 0.0 | 2.57 Other | | 0.06047 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137218.0 ave 137218 max 137218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137218 Ave neighs/atom = 68.609000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.613852936284, Press = 0.164173639130737 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10476.641 -10476.641 -10548.688 -10548.688 278.8304 278.8304 28310.998 28310.998 -1356.0797 -1356.0797 79000 -10478.126 -10478.126 -10548.436 -10548.436 272.10796 272.10796 28253.704 28253.704 1633.6163 1633.6163 Loop time of 13.7899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.265 ns/day, 3.831 hours/ns, 72.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096007 | 0.096007 | 0.096007 | 0.0 | 0.70 Output | 0.00015588 | 0.00015588 | 0.00015588 | 0.0 | 0.00 Modify | 0.35412 | 0.35412 | 0.35412 | 0.0 | 2.57 Other | | 0.06013 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136884.0 ave 136884 max 136884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136884 Ave neighs/atom = 68.442000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.647490010762, Press = 0.306170335529504 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10478.126 -10478.126 -10548.436 -10548.436 272.10796 272.10796 28253.704 28253.704 1633.6163 1633.6163 80000 -10475.775 -10475.775 -10546.641 -10546.641 274.25845 274.25845 28307.255 28307.255 -708.44386 -708.44386 Loop time of 13.8189 on 1 procs for 1000 steps with 2000 atoms Performance: 6.252 ns/day, 3.839 hours/ns, 72.365 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.309 | 13.309 | 13.309 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096156 | 0.096156 | 0.096156 | 0.0 | 0.70 Output | 0.00015653 | 0.00015653 | 0.00015653 | 0.0 | 0.00 Modify | 0.35389 | 0.35389 | 0.35389 | 0.0 | 2.56 Other | | 0.05993 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137644.0 ave 137644 max 137644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137644 Ave neighs/atom = 68.822000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.65471011047, Press = 0.246367641842986 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10475.775 -10475.775 -10546.641 -10546.641 274.25845 274.25845 28307.255 28307.255 -708.44386 -708.44386 81000 -10478.667 -10478.667 -10548.65 -10548.65 270.84301 270.84301 28241.905 28241.905 2557.4119 2557.4119 Loop time of 13.8174 on 1 procs for 1000 steps with 2000 atoms Performance: 6.253 ns/day, 3.838 hours/ns, 72.372 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.306 | 13.306 | 13.306 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095958 | 0.095958 | 0.095958 | 0.0 | 0.69 Output | 0.00015474 | 0.00015474 | 0.00015474 | 0.0 | 0.00 Modify | 0.35426 | 0.35426 | 0.35426 | 0.0 | 2.56 Other | | 0.06062 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137148.0 ave 137148 max 137148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137148 Ave neighs/atom = 68.574000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.677276853282, Press = 0.102002116454475 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10478.667 -10478.667 -10548.65 -10548.65 270.84301 270.84301 28241.905 28241.905 2557.4119 2557.4119 82000 -10475.539 -10475.539 -10545.54 -10545.54 270.91034 270.91034 28320.776 28320.776 -1412.4662 -1412.4662 Loop time of 13.8227 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.840 hours/ns, 72.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.312 | 13.312 | 13.312 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095094 | 0.095094 | 0.095094 | 0.0 | 0.69 Output | 0.00015482 | 0.00015482 | 0.00015482 | 0.0 | 0.00 Modify | 0.35523 | 0.35523 | 0.35523 | 0.0 | 2.57 Other | | 0.06035 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137454.0 ave 137454 max 137454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137454 Ave neighs/atom = 68.727000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.687858990972, Press = -0.0795494747226276 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10475.539 -10475.539 -10545.54 -10545.54 270.91034 270.91034 28320.776 28320.776 -1412.4662 -1412.4662 83000 -10480.31 -10480.31 -10548.853 -10548.853 265.27132 265.27132 28244.055 28244.055 2032.1257 2032.1257 Loop time of 13.7963 on 1 procs for 1000 steps with 2000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.483 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.285 | 13.285 | 13.285 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095763 | 0.095763 | 0.095763 | 0.0 | 0.69 Output | 0.00015352 | 0.00015352 | 0.00015352 | 0.0 | 0.00 Modify | 0.3541 | 0.3541 | 0.3541 | 0.0 | 2.57 Other | | 0.06099 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136946.0 ave 136946 max 136946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136946 Ave neighs/atom = 68.473000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.689028597946, Press = 0.536105961790798 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10480.31 -10480.31 -10548.853 -10548.853 265.27132 265.27132 28244.055 28244.055 2032.1257 2032.1257 84000 -10476.988 -10476.988 -10548.074 -10548.074 275.10973 275.10973 28317.418 28317.418 -1535.6275 -1535.6275 Loop time of 13.8131 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.395 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097019 | 0.097019 | 0.097019 | 0.0 | 0.70 Output | 0.00015575 | 0.00015575 | 0.00015575 | 0.0 | 0.00 Modify | 0.3537 | 0.3537 | 0.3537 | 0.0 | 2.56 Other | | 0.06066 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137390.0 ave 137390 max 137390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137390 Ave neighs/atom = 68.695000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.693374703614, Press = -0.381762199766316 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10476.988 -10476.988 -10548.074 -10548.074 275.10973 275.10973 28317.418 28317.418 -1535.6275 -1535.6275 85000 -10480.319 -10480.319 -10549.459 -10549.459 267.57853 267.57853 28244.076 28244.076 2041.5323 2041.5323 Loop time of 13.7969 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.832 hours/ns, 72.480 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.285 | 13.285 | 13.285 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095896 | 0.095896 | 0.095896 | 0.0 | 0.70 Output | 0.00015548 | 0.00015548 | 0.00015548 | 0.0 | 0.00 Modify | 0.35458 | 0.35458 | 0.35458 | 0.0 | 2.57 Other | | 0.06085 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136810.0 ave 136810 max 136810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136810 Ave neighs/atom = 68.405000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.701151136614, Press = 0.57805368787246 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10480.319 -10480.319 -10549.459 -10549.459 267.57853 267.57853 28244.076 28244.076 2041.5323 2041.5323 86000 -10477.199 -10477.199 -10547.754 -10547.754 273.05685 273.05685 28296.599 28296.599 -566.01556 -566.01556 Loop time of 13.8199 on 1 procs for 1000 steps with 2000 atoms Performance: 6.252 ns/day, 3.839 hours/ns, 72.359 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.308 | 13.308 | 13.308 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09635 | 0.09635 | 0.09635 | 0.0 | 0.70 Output | 0.00015802 | 0.00015802 | 0.00015802 | 0.0 | 0.00 Modify | 0.35454 | 0.35454 | 0.35454 | 0.0 | 2.57 Other | | 0.0605 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137364.0 ave 137364 max 137364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137364 Ave neighs/atom = 68.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.706661252728, Press = -0.300712034211303 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10477.199 -10477.199 -10547.754 -10547.754 273.05685 273.05685 28296.599 28296.599 -566.01556 -566.01556 87000 -10474.476 -10474.476 -10546.453 -10546.453 278.5568 278.5568 28290.957 28290.957 384.21902 384.21902 Loop time of 13.8079 on 1 procs for 1000 steps with 2000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.297 | 13.297 | 13.297 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096184 | 0.096184 | 0.096184 | 0.0 | 0.70 Output | 0.00015349 | 0.00015349 | 0.00015349 | 0.0 | 0.00 Modify | 0.35451 | 0.35451 | 0.35451 | 0.0 | 2.57 Other | | 0.06034 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137032.0 ave 137032 max 137032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137032 Ave neighs/atom = 68.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.700829342863, Press = 0.429705654138713 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10474.476 -10474.476 -10546.453 -10546.453 278.5568 278.5568 28290.957 28290.957 384.21902 384.21902 88000 -10479.336 -10479.336 -10550.529 -10550.529 275.52681 275.52681 28263.232 28263.232 563.78353 563.78353 Loop time of 13.8302 on 1 procs for 1000 steps with 2000 atoms Performance: 6.247 ns/day, 3.842 hours/ns, 72.306 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.319 | 13.319 | 13.319 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096276 | 0.096276 | 0.096276 | 0.0 | 0.70 Output | 0.00020914 | 0.00020914 | 0.00020914 | 0.0 | 0.00 Modify | 0.35507 | 0.35507 | 0.35507 | 0.0 | 2.57 Other | | 0.05995 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137334.0 ave 137334 max 137334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137334 Ave neighs/atom = 68.667000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.718215651081, Press = 0.112843029528439 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10479.336 -10479.336 -10550.529 -10550.529 275.52681 275.52681 28263.232 28263.232 563.78353 563.78353 89000 -10475.653 -10475.653 -10545.066 -10545.066 268.63492 268.63492 28310.966 28310.966 -706.03259 -706.03259 Loop time of 13.797 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.832 hours/ns, 72.480 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095273 | 0.095273 | 0.095273 | 0.0 | 0.69 Output | 0.00015715 | 0.00015715 | 0.00015715 | 0.0 | 0.00 Modify | 0.35506 | 0.35506 | 0.35506 | 0.0 | 2.57 Other | | 0.05979 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137152.0 ave 137152 max 137152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137152 Ave neighs/atom = 68.576000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.737609507317, Press = 0.269696312703402 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10475.653 -10475.653 -10545.066 -10545.066 268.63492 268.63492 28310.966 28310.966 -706.03259 -706.03259 90000 -10476.727 -10476.727 -10547.954 -10547.954 275.65662 275.65662 28234.165 28234.165 2749.7996 2749.7996 Loop time of 13.9706 on 1 procs for 1000 steps with 2000 atoms Performance: 6.184 ns/day, 3.881 hours/ns, 71.579 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.454 | 13.454 | 13.454 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097519 | 0.097519 | 0.097519 | 0.0 | 0.70 Output | 0.00015524 | 0.00015524 | 0.00015524 | 0.0 | 0.00 Modify | 0.35838 | 0.35838 | 0.35838 | 0.0 | 2.57 Other | | 0.0608 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137142.0 ave 137142 max 137142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137142 Ave neighs/atom = 68.571000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.720892709592, Press = 0.0466110938099111 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10476.727 -10476.727 -10547.954 -10547.954 275.65662 275.65662 28234.165 28234.165 2749.7996 2749.7996 91000 -10478.236 -10478.236 -10547.278 -10547.278 267.19776 267.19776 28328.317 28328.317 -2017.498 -2017.498 Loop time of 13.8362 on 1 procs for 1000 steps with 2000 atoms Performance: 6.244 ns/day, 3.843 hours/ns, 72.274 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.325 | 13.325 | 13.325 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096608 | 0.096608 | 0.096608 | 0.0 | 0.70 Output | 0.00015529 | 0.00015529 | 0.00015529 | 0.0 | 0.00 Modify | 0.35419 | 0.35419 | 0.35419 | 0.0 | 2.56 Other | | 0.06051 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137664.0 ave 137664 max 137664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137664 Ave neighs/atom = 68.832000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.699632186919, Press = -0.21829385577249 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10478.236 -10478.236 -10547.278 -10547.278 267.19776 267.19776 28328.317 28328.317 -2017.498 -2017.498 92000 -10476.034 -10476.034 -10547.982 -10547.982 278.4463 278.4463 28247.448 28247.448 2133.3541 2133.3541 Loop time of 13.7942 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.832 hours/ns, 72.494 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.283 | 13.283 | 13.283 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096197 | 0.096197 | 0.096197 | 0.0 | 0.70 Output | 0.00015431 | 0.00015431 | 0.00015431 | 0.0 | 0.00 Modify | 0.35497 | 0.35497 | 0.35497 | 0.0 | 2.57 Other | | 0.06025 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136594.0 ave 136594 max 136594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136594 Ave neighs/atom = 68.297000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.684232594255, Press = 0.291437445548183 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10476.034 -10476.034 -10547.982 -10547.982 278.4463 278.4463 28247.448 28247.448 2133.3541 2133.3541 93000 -10477.669 -10477.669 -10549.659 -10549.659 278.60945 278.60945 28310.385 28310.385 -1604.5629 -1604.5629 Loop time of 13.8156 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.305 | 13.305 | 13.305 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095852 | 0.095852 | 0.095852 | 0.0 | 0.69 Output | 0.00015565 | 0.00015565 | 0.00015565 | 0.0 | 0.00 Modify | 0.35465 | 0.35465 | 0.35465 | 0.0 | 2.57 Other | | 0.05972 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137528.0 ave 137528 max 137528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137528 Ave neighs/atom = 68.764000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.681478665335, Press = 0.0799555790014522 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10477.669 -10477.669 -10549.659 -10549.659 278.60945 278.60945 28310.385 28310.385 -1604.5629 -1604.5629 94000 -10476.579 -10476.579 -10548.216 -10548.216 277.24355 277.24355 28285.396 28285.396 365.20011 365.20011 Loop time of 13.7788 on 1 procs for 1000 steps with 2000 atoms Performance: 6.271 ns/day, 3.827 hours/ns, 72.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.268 | 13.268 | 13.268 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096285 | 0.096285 | 0.096285 | 0.0 | 0.70 Output | 0.0001559 | 0.0001559 | 0.0001559 | 0.0 | 0.00 Modify | 0.35367 | 0.35367 | 0.35367 | 0.0 | 2.57 Other | | 0.06034 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136698.0 ave 136698 max 136698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136698 Ave neighs/atom = 68.349000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.69467911504, Press = 0.0361667161072968 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10476.579 -10476.579 -10548.216 -10548.216 277.24355 277.24355 28285.396 28285.396 365.20011 365.20011 95000 -10478.071 -10478.071 -10549.15 -10549.15 275.0868 275.0868 28290.903 28290.903 -529.88407 -529.88407 Loop time of 13.8051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.259 ns/day, 3.835 hours/ns, 72.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095972 | 0.095972 | 0.095972 | 0.0 | 0.70 Output | 0.00015571 | 0.00015571 | 0.00015571 | 0.0 | 0.00 Modify | 0.35408 | 0.35408 | 0.35408 | 0.0 | 2.56 Other | | 0.06037 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136984.0 ave 136984 max 136984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136984 Ave neighs/atom = 68.492000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.682396584642, Press = -0.340525851512203 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10478.071 -10478.071 -10549.15 -10549.15 275.0868 275.0868 28290.903 28290.903 -529.88407 -529.88407 96000 -10479.677 -10479.677 -10550.358 -10550.358 273.54382 273.54382 28242.251 28242.251 2097.2437 2097.2437 Loop time of 13.7971 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.479 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.286 | 13.286 | 13.286 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095832 | 0.095832 | 0.095832 | 0.0 | 0.69 Output | 0.00020822 | 0.00020822 | 0.00020822 | 0.0 | 0.00 Modify | 0.35392 | 0.35392 | 0.35392 | 0.0 | 2.57 Other | | 0.0611 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137072.0 ave 137072 max 137072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137072 Ave neighs/atom = 68.536000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.681446365291, Press = 0.703196477444299 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10479.677 -10479.677 -10550.358 -10550.358 273.54382 273.54382 28242.251 28242.251 2097.2437 2097.2437 97000 -10476.795 -10476.795 -10546.243 -10546.243 268.76912 268.76912 28295.657 28295.657 106.24248 106.24248 Loop time of 13.8228 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.840 hours/ns, 72.344 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096147 | 0.096147 | 0.096147 | 0.0 | 0.70 Output | 0.00015706 | 0.00015706 | 0.00015706 | 0.0 | 0.00 Modify | 0.35468 | 0.35468 | 0.35468 | 0.0 | 2.57 Other | | 0.06096 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137332.0 ave 137332 max 137332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137332 Ave neighs/atom = 68.666000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.675684707183, Press = -0.435275574060155 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10476.795 -10476.795 -10546.243 -10546.243 268.76912 268.76912 28295.657 28295.657 106.24248 106.24248 98000 -10476.965 -10476.965 -10546.989 -10546.989 271.00022 271.00022 28294.682 28294.682 -179.20992 -179.20992 Loop time of 13.7998 on 1 procs for 1000 steps with 2000 atoms Performance: 6.261 ns/day, 3.833 hours/ns, 72.465 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.289 | 13.289 | 13.289 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095957 | 0.095957 | 0.095957 | 0.0 | 0.70 Output | 0.00015424 | 0.00015424 | 0.00015424 | 0.0 | 0.00 Modify | 0.35403 | 0.35403 | 0.35403 | 0.0 | 2.57 Other | | 0.06055 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137108.0 ave 137108 max 137108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137108 Ave neighs/atom = 68.554000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.670269285821, Press = 0.350296653390108 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10476.965 -10476.965 -10546.989 -10546.989 271.00022 271.00022 28294.682 28294.682 -179.20992 -179.20992 99000 -10478.647 -10478.647 -10548.43 -10548.43 270.06776 270.06776 28284.962 28284.962 77.594181 77.594181 Loop time of 13.8051 on 1 procs for 1000 steps with 2000 atoms Performance: 6.259 ns/day, 3.835 hours/ns, 72.437 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096036 | 0.096036 | 0.096036 | 0.0 | 0.70 Output | 0.00015301 | 0.00015301 | 0.00015301 | 0.0 | 0.00 Modify | 0.35417 | 0.35417 | 0.35417 | 0.0 | 2.57 Other | | 0.06024 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137200.0 ave 137200 max 137200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137200 Ave neighs/atom = 68.600000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.656633752698, Press = 0.133942233581087 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10478.647 -10478.647 -10548.43 -10548.43 270.06776 270.06776 28284.962 28284.962 77.594181 77.594181 100000 -10478.173 -10478.173 -10549.265 -10549.265 275.13108 275.13108 28277.87 28277.87 185.91663 185.91663 Loop time of 13.8059 on 1 procs for 1000 steps with 2000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.433 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.295 | 13.295 | 13.295 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09666 | 0.09666 | 0.09666 | 0.0 | 0.70 Output | 0.00047128 | 0.00047128 | 0.00047128 | 0.0 | 0.00 Modify | 0.35378 | 0.35378 | 0.35378 | 0.0 | 2.56 Other | | 0.06005 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137144.0 ave 137144 max 137144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137144 Ave neighs/atom = 68.572000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.660403608248, Press = 0.275951761434511 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10478.173 -10478.173 -10549.265 -10549.265 275.13108 275.13108 28277.87 28277.87 185.91663 185.91663 101000 -10474.09 -10474.09 -10546.517 -10546.517 280.2968 280.2968 28320.474 28320.474 -1242.0062 -1242.0062 Loop time of 13.7783 on 1 procs for 1000 steps with 2000 atoms Performance: 6.271 ns/day, 3.827 hours/ns, 72.578 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.268 | 13.268 | 13.268 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095655 | 0.095655 | 0.095655 | 0.0 | 0.69 Output | 0.00021027 | 0.00021027 | 0.00021027 | 0.0 | 0.00 Modify | 0.35384 | 0.35384 | 0.35384 | 0.0 | 2.57 Other | | 0.06062 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137248.0 ave 137248 max 137248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137248 Ave neighs/atom = 68.624000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.669498309208, Press = -0.176054290786044 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10474.09 -10474.09 -10546.517 -10546.517 280.2968 280.2968 28320.474 28320.474 -1242.0062 -1242.0062 102000 -10479.963 -10479.963 -10550.011 -10550.011 271.0935 271.0935 28271.576 28271.576 512.23569 512.23569 Loop time of 13.8319 on 1 procs for 1000 steps with 2000 atoms Performance: 6.246 ns/day, 3.842 hours/ns, 72.296 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.321 | 13.321 | 13.321 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095587 | 0.095587 | 0.095587 | 0.0 | 0.69 Output | 0.00015454 | 0.00015454 | 0.00015454 | 0.0 | 0.00 Modify | 0.35467 | 0.35467 | 0.35467 | 0.0 | 2.56 Other | | 0.06043 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136958.0 ave 136958 max 136958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136958 Ave neighs/atom = 68.479000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.682286777761, Press = 0.475096132565864 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10479.963 -10479.963 -10550.011 -10550.011 271.0935 271.0935 28271.576 28271.576 512.23569 512.23569 103000 -10479.295 -10479.295 -10548.865 -10548.865 269.24636 269.24636 28312.321 28312.321 -1490.7331 -1490.7331 Loop time of 13.808 on 1 procs for 1000 steps with 2000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.422 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096394 | 0.096394 | 0.096394 | 0.0 | 0.70 Output | 0.00015472 | 0.00015472 | 0.00015472 | 0.0 | 0.00 Modify | 0.3548 | 0.3548 | 0.3548 | 0.0 | 2.57 Other | | 0.06073 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136916.0 ave 136916 max 136916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136916 Ave neighs/atom = 68.458000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.678616615608, Press = -0.670898749560751 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10479.295 -10479.295 -10548.865 -10548.865 269.24636 269.24636 28312.321 28312.321 -1490.7331 -1490.7331 104000 -10478.516 -10478.516 -10549.622 -10549.622 275.1871 275.1871 28279.366 28279.366 41.063207 41.063207 Loop time of 13.8028 on 1 procs for 1000 steps with 2000 atoms Performance: 6.260 ns/day, 3.834 hours/ns, 72.449 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095449 | 0.095449 | 0.095449 | 0.0 | 0.69 Output | 0.00021387 | 0.00021387 | 0.00021387 | 0.0 | 0.00 Modify | 0.35456 | 0.35456 | 0.35456 | 0.0 | 2.57 Other | | 0.06046 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136902.0 ave 136902 max 136902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136902 Ave neighs/atom = 68.451000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.644526589135, Press = 0.35746197207359 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10478.516 -10478.516 -10549.622 -10549.622 275.1871 275.1871 28279.366 28279.366 41.063207 41.063207 105000 -10477.132 -10477.132 -10547.689 -10547.689 273.06045 273.06045 28284.305 28284.305 230.28552 230.28552 Loop time of 13.792 on 1 procs for 1000 steps with 2000 atoms Performance: 6.265 ns/day, 3.831 hours/ns, 72.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.281 | 13.281 | 13.281 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095314 | 0.095314 | 0.095314 | 0.0 | 0.69 Output | 0.00015552 | 0.00015552 | 0.00015552 | 0.0 | 0.00 Modify | 0.35517 | 0.35517 | 0.35517 | 0.0 | 2.58 Other | | 0.06035 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136894.0 ave 136894 max 136894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136894 Ave neighs/atom = 68.447000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.64539461684, Press = -0.368664597622844 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -10477.132 -10477.132 -10547.689 -10547.689 273.06045 273.06045 28284.305 28284.305 230.28552 230.28552 106000 -10477.36 -10477.36 -10548.285 -10548.285 274.48864 274.48864 28281.799 28281.799 209.67149 209.67149 Loop time of 13.8115 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.837 hours/ns, 72.404 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096221 | 0.096221 | 0.096221 | 0.0 | 0.70 Output | 0.00015534 | 0.00015534 | 0.00015534 | 0.0 | 0.00 Modify | 0.35496 | 0.35496 | 0.35496 | 0.0 | 2.57 Other | | 0.06027 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137036.0 ave 137036 max 137036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137036 Ave neighs/atom = 68.518000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.633966293902, Press = 0.229386865386383 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -10477.36 -10477.36 -10548.285 -10548.285 274.48864 274.48864 28281.799 28281.799 209.67149 209.67149 107000 -10477.542 -10477.542 -10546.885 -10546.885 268.36589 268.36589 28283.572 28283.572 586.54168 586.54168 Loop time of 13.8035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.259 ns/day, 3.834 hours/ns, 72.445 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095879 | 0.095879 | 0.095879 | 0.0 | 0.69 Output | 0.00015461 | 0.00015461 | 0.00015461 | 0.0 | 0.00 Modify | 0.35482 | 0.35482 | 0.35482 | 0.0 | 2.57 Other | | 0.06029 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137072.0 ave 137072 max 137072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137072 Ave neighs/atom = 68.536000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.612624259276, Press = 0.0740554596463695 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -10477.542 -10477.542 -10546.885 -10546.885 268.36589 268.36589 28283.572 28283.572 586.54168 586.54168 108000 -10480.306 -10480.306 -10549.092 -10549.092 266.21038 266.21038 28294.01 28294.01 -676.74779 -676.74779 Loop time of 13.826 on 1 procs for 1000 steps with 2000 atoms Performance: 6.249 ns/day, 3.841 hours/ns, 72.328 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.315 | 13.315 | 13.315 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096459 | 0.096459 | 0.096459 | 0.0 | 0.70 Output | 0.00015375 | 0.00015375 | 0.00015375 | 0.0 | 0.00 Modify | 0.35379 | 0.35379 | 0.35379 | 0.0 | 2.56 Other | | 0.06032 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137274.0 ave 137274 max 137274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137274 Ave neighs/atom = 68.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.585364635335, Press = -0.32375850900326 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -10480.306 -10480.306 -10549.092 -10549.092 266.21038 266.21038 28294.01 28294.01 -676.74779 -676.74779 109000 -10479.988 -10479.988 -10548.816 -10548.816 266.36966 266.36966 28248.294 28248.294 1877.7167 1877.7167 Loop time of 13.8185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.252 ns/day, 3.838 hours/ns, 72.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.307 | 13.307 | 13.307 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095968 | 0.095968 | 0.095968 | 0.0 | 0.69 Output | 0.00015316 | 0.00015316 | 0.00015316 | 0.0 | 0.00 Modify | 0.3548 | 0.3548 | 0.3548 | 0.0 | 2.57 Other | | 0.0604 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137064.0 ave 137064 max 137064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137064 Ave neighs/atom = 68.532000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.57912252128, Press = 0.705875426120958 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -10479.988 -10479.988 -10548.816 -10548.816 266.36966 266.36966 28248.294 28248.294 1877.7167 1877.7167 110000 -10474.864 -10474.864 -10545.572 -10545.572 273.64535 273.64535 28319.162 28319.162 -1256.308 -1256.308 Loop time of 13.8161 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.305 | 13.305 | 13.305 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096411 | 0.096411 | 0.096411 | 0.0 | 0.70 Output | 0.00019962 | 0.00019962 | 0.00019962 | 0.0 | 0.00 Modify | 0.35401 | 0.35401 | 0.35401 | 0.0 | 2.56 Other | | 0.06023 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137252.0 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 68.626000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.597307222541, Press = -0.380067061228283 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -10474.864 -10474.864 -10545.572 -10545.572 273.64535 273.64535 28319.162 28319.162 -1256.308 -1256.308 111000 -10479.501 -10479.501 -10550.305 -10550.305 274.02047 274.02047 28270.366 28270.366 291.99222 291.99222 Loop time of 13.7821 on 1 procs for 1000 steps with 2000 atoms Performance: 6.269 ns/day, 3.828 hours/ns, 72.558 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.272 | 13.272 | 13.272 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095623 | 0.095623 | 0.095623 | 0.0 | 0.69 Output | 0.00015404 | 0.00015404 | 0.00015404 | 0.0 | 0.00 Modify | 0.35447 | 0.35447 | 0.35447 | 0.0 | 2.57 Other | | 0.05986 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137140.0 ave 137140 max 137140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137140 Ave neighs/atom = 68.570000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.601505320891, Press = 0.2781183565218 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -10479.501 -10479.501 -10550.305 -10550.305 274.02047 274.02047 28270.366 28270.366 291.99222 291.99222 112000 -10481.115 -10481.115 -10550.009 -10550.009 266.62576 266.62576 28274.001 28274.001 67.975719 67.975719 Loop time of 13.815 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.385 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.305 | 13.305 | 13.305 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095656 | 0.095656 | 0.095656 | 0.0 | 0.69 Output | 0.00015364 | 0.00015364 | 0.00015364 | 0.0 | 0.00 Modify | 0.35403 | 0.35403 | 0.35403 | 0.0 | 2.56 Other | | 0.05976 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137252.0 ave 137252 max 137252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137252 Ave neighs/atom = 68.626000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.606375631475, Press = -0.183946468558818 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -10481.115 -10481.115 -10550.009 -10550.009 266.62576 266.62576 28274.001 28274.001 67.975719 67.975719 113000 -10477.074 -10477.074 -10547.701 -10547.701 273.33343 273.33343 28287.758 28287.758 -7.1265341 -7.1265341 Loop time of 13.8101 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.411 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096462 | 0.096462 | 0.096462 | 0.0 | 0.70 Output | 0.00015207 | 0.00015207 | 0.00015207 | 0.0 | 0.00 Modify | 0.35454 | 0.35454 | 0.35454 | 0.0 | 2.57 Other | | 0.05971 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137238.0 ave 137238 max 137238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137238 Ave neighs/atom = 68.619000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.58522296464, Press = 0.3692959194492 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -10477.074 -10477.074 -10547.701 -10547.701 273.33343 273.33343 28287.758 28287.758 -7.1265341 -7.1265341 114000 -10481.748 -10481.748 -10551.761 -10551.761 270.95567 270.95567 28282.431 28282.431 -568.37169 -568.37169 Loop time of 13.8334 on 1 procs for 1000 steps with 2000 atoms Performance: 6.246 ns/day, 3.843 hours/ns, 72.289 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.322 | 13.322 | 13.322 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095744 | 0.095744 | 0.095744 | 0.0 | 0.69 Output | 0.00015336 | 0.00015336 | 0.00015336 | 0.0 | 0.00 Modify | 0.35411 | 0.35411 | 0.35411 | 0.0 | 2.56 Other | | 0.06106 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137286.0 ave 137286 max 137286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137286 Ave neighs/atom = 68.643000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.560509570627, Press = -0.618418659608993 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -10481.748 -10481.748 -10551.761 -10551.761 270.95567 270.95567 28282.431 28282.431 -568.37169 -568.37169 115000 -10476.235 -10476.235 -10547.305 -10547.305 275.04911 275.04911 28295.339 28295.339 -610.34043 -610.34043 Loop time of 13.8098 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.412 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0954 | 0.0954 | 0.0954 | 0.0 | 0.69 Output | 0.00020917 | 0.00020917 | 0.00020917 | 0.0 | 0.00 Modify | 0.35443 | 0.35443 | 0.35443 | 0.0 | 2.57 Other | | 0.06045 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136886.0 ave 136886 max 136886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136886 Ave neighs/atom = 68.443000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.554825883054, Press = 0.475234277806628 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -10476.235 -10476.235 -10547.305 -10547.305 275.04911 275.04911 28295.339 28295.339 -610.34043 -610.34043 116000 -10479.429 -10479.429 -10548.676 -10548.676 267.9954 267.9954 28270.887 28270.887 738.3859 738.3859 Loop time of 13.8235 on 1 procs for 1000 steps with 2000 atoms Performance: 6.250 ns/day, 3.840 hours/ns, 72.340 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.312 | 13.312 | 13.312 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096089 | 0.096089 | 0.096089 | 0.0 | 0.70 Output | 0.00020727 | 0.00020727 | 0.00020727 | 0.0 | 0.00 Modify | 0.35511 | 0.35511 | 0.35511 | 0.0 | 2.57 Other | | 0.05991 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137290.0 ave 137290 max 137290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137290 Ave neighs/atom = 68.645000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.559386512503, Press = -0.224616966094217 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -10479.429 -10479.429 -10548.676 -10548.676 267.9954 267.9954 28270.887 28270.887 738.3859 738.3859 117000 -10477.185 -10477.185 -10546.955 -10546.955 270.01764 270.01764 28304.973 28304.973 -732.38148 -732.38148 Loop time of 13.8361 on 1 procs for 1000 steps with 2000 atoms Performance: 6.245 ns/day, 3.843 hours/ns, 72.275 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.324 | 13.324 | 13.324 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09591 | 0.09591 | 0.09591 | 0.0 | 0.69 Output | 0.00015439 | 0.00015439 | 0.00015439 | 0.0 | 0.00 Modify | 0.35528 | 0.35528 | 0.35528 | 0.0 | 2.57 Other | | 0.06036 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137158.0 ave 137158 max 137158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137158 Ave neighs/atom = 68.579000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.577521165837, Press = 0.020742443132546 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -10477.185 -10477.185 -10546.955 -10546.955 270.01764 270.01764 28304.973 28304.973 -732.38148 -732.38148 118000 -10477.138 -10477.138 -10548.441 -10548.441 275.94689 275.94689 28269.969 28269.969 732.65578 732.65578 Loop time of 13.7952 on 1 procs for 1000 steps with 2000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.284 | 13.284 | 13.284 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095307 | 0.095307 | 0.095307 | 0.0 | 0.69 Output | 0.00015726 | 0.00015726 | 0.00015726 | 0.0 | 0.00 Modify | 0.35541 | 0.35541 | 0.35541 | 0.0 | 2.58 Other | | 0.06005 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136990.0 ave 136990 max 136990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136990 Ave neighs/atom = 68.495000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.572352232274, Press = -0.143613583934612 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -10477.138 -10477.138 -10548.441 -10548.441 275.94689 275.94689 28269.969 28269.969 732.65578 732.65578 119000 -10479.927 -10479.927 -10548.515 -10548.515 265.4427 265.4427 28276.373 28276.373 479.84129 479.84129 Loop time of 13.8003 on 1 procs for 1000 steps with 2000 atoms Performance: 6.261 ns/day, 3.833 hours/ns, 72.462 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.29 | 13.29 | 13.29 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095695 | 0.095695 | 0.095695 | 0.0 | 0.69 Output | 0.00020647 | 0.00020647 | 0.00020647 | 0.0 | 0.00 Modify | 0.35369 | 0.35369 | 0.35369 | 0.0 | 2.56 Other | | 0.06069 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137104.0 ave 137104 max 137104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137104 Ave neighs/atom = 68.552000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.571644841017, Press = 0.126231723143372 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -10479.927 -10479.927 -10548.515 -10548.515 265.4427 265.4427 28276.373 28276.373 479.84129 479.84129 120000 -10476.123 -10476.123 -10546.583 -10546.583 272.68476 272.68476 28269.689 28269.689 1207.2176 1207.2176 Loop time of 13.811 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095641 | 0.095641 | 0.095641 | 0.0 | 0.69 Output | 0.00015719 | 0.00015719 | 0.00015719 | 0.0 | 0.00 Modify | 0.35518 | 0.35518 | 0.35518 | 0.0 | 2.57 Other | | 0.05985 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137054.0 ave 137054 max 137054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137054 Ave neighs/atom = 68.527000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.587688255342, Press = -0.128263240154176 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -10476.123 -10476.123 -10546.583 -10546.583 272.68476 272.68476 28269.689 28269.689 1207.2176 1207.2176 121000 -10478.598 -10478.598 -10549.953 -10549.953 276.14897 276.14897 28285.85 28285.85 -440.26714 -440.26714 Loop time of 13.809 on 1 procs for 1000 steps with 2000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.417 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.298 | 13.298 | 13.298 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095157 | 0.095157 | 0.095157 | 0.0 | 0.69 Output | 0.00015605 | 0.00015605 | 0.00015605 | 0.0 | 0.00 Modify | 0.35512 | 0.35512 | 0.35512 | 0.0 | 2.57 Other | | 0.06025 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137438.0 ave 137438 max 137438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137438 Ave neighs/atom = 68.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.589779528702, Press = 0.101751815266837 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -10478.598 -10478.598 -10549.953 -10549.953 276.14897 276.14897 28285.85 28285.85 -440.26714 -440.26714 122000 -10481.147 -10481.147 -10551.283 -10551.283 271.43423 271.43423 28288.844 28288.844 -976.62335 -976.62335 Loop time of 13.792 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.831 hours/ns, 72.506 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.281 | 13.281 | 13.281 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09657 | 0.09657 | 0.09657 | 0.0 | 0.70 Output | 0.00015631 | 0.00015631 | 0.00015631 | 0.0 | 0.00 Modify | 0.35408 | 0.35408 | 0.35408 | 0.0 | 2.57 Other | | 0.06022 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136922.0 ave 136922 max 136922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136922 Ave neighs/atom = 68.461000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.585083830627, Press = -0.182891627854373 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -10481.147 -10481.147 -10551.283 -10551.283 271.43423 271.43423 28288.844 28288.844 -976.62335 -976.62335 123000 -10477.008 -10477.008 -10549.59 -10549.59 280.89831 280.89831 28280.116 28280.116 389.45203 389.45203 Loop time of 13.7878 on 1 procs for 1000 steps with 2000 atoms Performance: 6.266 ns/day, 3.830 hours/ns, 72.528 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.277 | 13.277 | 13.277 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095761 | 0.095761 | 0.095761 | 0.0 | 0.69 Output | 0.00015478 | 0.00015478 | 0.00015478 | 0.0 | 0.00 Modify | 0.35451 | 0.35451 | 0.35451 | 0.0 | 2.57 Other | | 0.06043 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136722.0 ave 136722 max 136722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136722 Ave neighs/atom = 68.361000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.563250998877, Press = -0.0641397654822472 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -10477.008 -10477.008 -10549.59 -10549.59 280.89831 280.89831 28280.116 28280.116 389.45203 389.45203 124000 -10481.258 -10481.258 -10551.575 -10551.575 272.13272 272.13272 28281.963 28281.963 -459.09586 -459.09586 Loop time of 13.8157 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.382 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.305 | 13.305 | 13.305 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095803 | 0.095803 | 0.095803 | 0.0 | 0.69 Output | 0.00015682 | 0.00015682 | 0.00015682 | 0.0 | 0.00 Modify | 0.35453 | 0.35453 | 0.35453 | 0.0 | 2.57 Other | | 0.0604 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136990.0 ave 136990 max 136990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136990 Ave neighs/atom = 68.495000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.539187058283, Press = 0.240285480515 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -10481.258 -10481.258 -10551.575 -10551.575 272.13272 272.13272 28281.963 28281.963 -459.09586 -459.09586 125000 -10476.875 -10476.875 -10548.739 -10548.739 278.12192 278.12192 28304.015 28304.015 -1016.1646 -1016.1646 Loop time of 13.7829 on 1 procs for 1000 steps with 2000 atoms Performance: 6.269 ns/day, 3.829 hours/ns, 72.554 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.273 | 13.273 | 13.273 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094728 | 0.094728 | 0.094728 | 0.0 | 0.69 Output | 0.00015605 | 0.00015605 | 0.00015605 | 0.0 | 0.00 Modify | 0.35493 | 0.35493 | 0.35493 | 0.0 | 2.58 Other | | 0.06049 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136716.0 ave 136716 max 136716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136716 Ave neighs/atom = 68.358000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.53276217924, Press = -0.450854554050464 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -10476.875 -10476.875 -10548.739 -10548.739 278.12192 278.12192 28304.015 28304.015 -1016.1646 -1016.1646 126000 -10477.588 -10477.588 -10549.582 -10549.582 278.62293 278.62293 28261.181 28261.181 1033.0741 1033.0741 Loop time of 13.791 on 1 procs for 1000 steps with 2000 atoms Performance: 6.265 ns/day, 3.831 hours/ns, 72.511 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.28 | 13.28 | 13.28 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096068 | 0.096068 | 0.096068 | 0.0 | 0.70 Output | 0.00015571 | 0.00015571 | 0.00015571 | 0.0 | 0.00 Modify | 0.35464 | 0.35464 | 0.35464 | 0.0 | 2.57 Other | | 0.0601 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136800.0 ave 136800 max 136800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136800 Ave neighs/atom = 68.400000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.530660665904, Press = 0.400083012370998 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -10477.588 -10477.588 -10549.582 -10549.582 278.62293 278.62293 28261.181 28261.181 1033.0741 1033.0741 127000 -10480.022 -10480.022 -10549.509 -10549.509 268.92108 268.92108 28289.337 28289.337 -348.26101 -348.26101 Loop time of 13.8068 on 1 procs for 1000 steps with 2000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.428 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095899 | 0.095899 | 0.095899 | 0.0 | 0.69 Output | 0.00015533 | 0.00015533 | 0.00015533 | 0.0 | 0.00 Modify | 0.35433 | 0.35433 | 0.35433 | 0.0 | 2.57 Other | | 0.06031 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137212.0 ave 137212 max 137212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137212 Ave neighs/atom = 68.606000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.532655584385, Press = -0.630639206889848 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -10480.022 -10480.022 -10549.509 -10549.509 268.92108 268.92108 28289.337 28289.337 -348.26101 -348.26101 128000 -10477.422 -10477.422 -10548.404 -10548.404 274.70574 274.70574 28281.238 28281.238 436.11606 436.11606 Loop time of 13.7986 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096394 | 0.096394 | 0.096394 | 0.0 | 0.70 Output | 0.00015585 | 0.00015585 | 0.00015585 | 0.0 | 0.00 Modify | 0.35481 | 0.35481 | 0.35481 | 0.0 | 2.57 Other | | 0.06031 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136858.0 ave 136858 max 136858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136858 Ave neighs/atom = 68.429000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.526017347253, Press = 0.135675739843332 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -10477.422 -10477.422 -10548.404 -10548.404 274.70574 274.70574 28281.238 28281.238 436.11606 436.11606 129000 -10480.559 -10480.559 -10548.227 -10548.227 261.88145 261.88145 28285.339 28285.339 -64.035694 -64.035694 Loop time of 13.7935 on 1 procs for 1000 steps with 2000 atoms Performance: 6.264 ns/day, 3.832 hours/ns, 72.498 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.282 | 13.282 | 13.282 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096039 | 0.096039 | 0.096039 | 0.0 | 0.70 Output | 0.00015873 | 0.00015873 | 0.00015873 | 0.0 | 0.00 Modify | 0.35539 | 0.35539 | 0.35539 | 0.0 | 2.58 Other | | 0.06033 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137096.0 ave 137096 max 137096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137096 Ave neighs/atom = 68.548000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.501123973364, Press = -0.0898687455520676 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -10480.559 -10480.559 -10548.227 -10548.227 261.88145 261.88145 28285.339 28285.339 -64.035694 -64.035694 130000 -10477.18 -10477.18 -10548.72 -10548.72 276.86795 276.86795 28292.42 28292.42 -316.30348 -316.30348 Loop time of 13.8136 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.392 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.302 | 13.302 | 13.302 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096022 | 0.096022 | 0.096022 | 0.0 | 0.70 Output | 0.0001564 | 0.0001564 | 0.0001564 | 0.0 | 0.00 Modify | 0.35511 | 0.35511 | 0.35511 | 0.0 | 2.57 Other | | 0.06067 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137122.0 ave 137122 max 137122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137122 Ave neighs/atom = 68.561000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.493289507292, Press = 0.206483950261363 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -10477.18 -10477.18 -10548.72 -10548.72 276.86795 276.86795 28292.42 28292.42 -316.30348 -316.30348 131000 -10479.567 -10479.567 -10550.492 -10550.492 274.48476 274.48476 28269.342 28269.342 527.74221 527.74221 Loop time of 13.7981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.474 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096099 | 0.096099 | 0.096099 | 0.0 | 0.70 Output | 0.00015358 | 0.00015358 | 0.00015358 | 0.0 | 0.00 Modify | 0.35464 | 0.35464 | 0.35464 | 0.0 | 2.57 Other | | 0.06002 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136728.0 ave 136728 max 136728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136728 Ave neighs/atom = 68.364000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.469943802849, Press = -0.377326234524836 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -10479.567 -10479.567 -10550.492 -10550.492 274.48476 274.48476 28269.342 28269.342 527.74221 527.74221 132000 -10479.984 -10479.984 -10549.453 -10549.453 268.85097 268.85097 28296.574 28296.574 -808.05846 -808.05846 Loop time of 13.7986 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.471 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.288 | 13.288 | 13.288 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095357 | 0.095357 | 0.095357 | 0.0 | 0.69 Output | 0.00015433 | 0.00015433 | 0.00015433 | 0.0 | 0.00 Modify | 0.35505 | 0.35505 | 0.35505 | 0.0 | 2.57 Other | | 0.05973 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136910.0 ave 136910 max 136910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136910 Ave neighs/atom = 68.455000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.459145938483, Press = 0.518909779884078 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -10479.984 -10479.984 -10549.453 -10549.453 268.85097 268.85097 28296.574 28296.574 -808.05846 -808.05846 133000 -10476.56 -10476.56 -10549.468 -10549.468 282.16377 282.16377 28278.088 28278.088 262.11868 262.11868 Loop time of 13.7952 on 1 procs for 1000 steps with 2000 atoms Performance: 6.263 ns/day, 3.832 hours/ns, 72.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.285 | 13.285 | 13.285 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095416 | 0.095416 | 0.095416 | 0.0 | 0.69 Output | 0.00015528 | 0.00015528 | 0.00015528 | 0.0 | 0.00 Modify | 0.35508 | 0.35508 | 0.35508 | 0.0 | 2.57 Other | | 0.05994 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136824.0 ave 136824 max 136824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136824 Ave neighs/atom = 68.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.453614053846, Press = -0.505806907123801 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -10476.56 -10476.56 -10549.468 -10549.468 282.16377 282.16377 28278.088 28278.088 262.11868 262.11868 134000 -10478.625 -10478.625 -10548.119 -10548.119 268.94911 268.94911 28294.962 28294.962 -504.24916 -504.24916 Loop time of 13.7981 on 1 procs for 1000 steps with 2000 atoms Performance: 6.262 ns/day, 3.833 hours/ns, 72.474 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.287 | 13.287 | 13.287 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096364 | 0.096364 | 0.096364 | 0.0 | 0.70 Output | 0.00015481 | 0.00015481 | 0.00015481 | 0.0 | 0.00 Modify | 0.35492 | 0.35492 | 0.35492 | 0.0 | 2.57 Other | | 0.05949 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136874.0 ave 136874 max 136874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136874 Ave neighs/atom = 68.437000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.474373417755, Press = 0.218124037170085 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -10478.625 -10478.625 -10548.119 -10548.119 268.94911 268.94911 28294.962 28294.962 -504.24916 -504.24916 135000 -10477.711 -10477.711 -10548.468 -10548.468 273.83935 273.83935 28280.684 28280.684 579.76797 579.76797 Loop time of 13.7788 on 1 procs for 1000 steps with 2000 atoms Performance: 6.271 ns/day, 3.827 hours/ns, 72.575 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.268 | 13.268 | 13.268 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095064 | 0.095064 | 0.095064 | 0.0 | 0.69 Output | 0.0001527 | 0.0001527 | 0.0001527 | 0.0 | 0.00 Modify | 0.35471 | 0.35471 | 0.35471 | 0.0 | 2.57 Other | | 0.06092 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136940.0 ave 136940 max 136940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136940 Ave neighs/atom = 68.470000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.47057673549, Press = -0.0180509893123519 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -10477.711 -10477.711 -10548.468 -10548.468 273.83935 273.83935 28280.684 28280.684 579.76797 579.76797 136000 -10480.786 -10480.786 -10549.892 -10549.892 267.44569 267.44569 28287.789 28287.789 -253.0567 -253.0567 Loop time of 13.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.294 | 13.294 | 13.294 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095927 | 0.095927 | 0.095927 | 0.0 | 0.69 Output | 0.00015521 | 0.00015521 | 0.00015521 | 0.0 | 0.00 Modify | 0.35462 | 0.35462 | 0.35462 | 0.0 | 2.57 Other | | 0.06056 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137178.0 ave 137178 max 137178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137178 Ave neighs/atom = 68.589000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.470579962056, Press = 0.282947491743538 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -10480.786 -10480.786 -10549.892 -10549.892 267.44569 267.44569 28287.789 28287.789 -253.0567 -253.0567 137000 -10476.922 -10476.922 -10548.874 -10548.874 278.46428 278.46428 28233.172 28233.172 2732.3404 2732.3404 Loop time of 13.7833 on 1 procs for 1000 steps with 2000 atoms Performance: 6.268 ns/day, 3.829 hours/ns, 72.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.273 | 13.273 | 13.273 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095105 | 0.095105 | 0.095105 | 0.0 | 0.69 Output | 0.00046324 | 0.00046324 | 0.00046324 | 0.0 | 0.00 Modify | 0.3538 | 0.3538 | 0.3538 | 0.0 | 2.57 Other | | 0.06047 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137012.0 ave 137012 max 137012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137012 Ave neighs/atom = 68.506000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.466995603442, Press = -0.469329926957399 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -10476.922 -10476.922 -10548.874 -10548.874 278.46428 278.46428 28233.172 28233.172 2732.3404 2732.3404 138000 -10483.022 -10483.022 -10551.007 -10551.007 263.10816 263.10816 28306.785 28306.785 -1940.5772 -1940.5772 Loop time of 13.8586 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.157 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.347 | 13.347 | 13.347 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095786 | 0.095786 | 0.095786 | 0.0 | 0.69 Output | 0.00015623 | 0.00015623 | 0.00015623 | 0.0 | 0.00 Modify | 0.35452 | 0.35452 | 0.35452 | 0.0 | 2.56 Other | | 0.06099 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137856.0 ave 137856 max 137856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137856 Ave neighs/atom = 68.928000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.454377485446, Press = 0.377774796899804 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -10483.022 -10483.022 -10551.007 -10551.007 263.10816 263.10816 28306.785 28306.785 -1940.5772 -1940.5772 139000 -10478.048 -10478.048 -10548.241 -10548.241 271.6562 271.6562 28256.026 28256.026 1867.6325 1867.6325 Loop time of 13.7795 on 1 procs for 1000 steps with 2000 atoms Performance: 6.270 ns/day, 3.828 hours/ns, 72.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.269 | 13.269 | 13.269 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095146 | 0.095146 | 0.095146 | 0.0 | 0.69 Output | 0.00015401 | 0.00015401 | 0.00015401 | 0.0 | 0.00 Modify | 0.35448 | 0.35448 | 0.35448 | 0.0 | 2.57 Other | | 0.06038 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136754.0 ave 136754 max 136754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136754 Ave neighs/atom = 68.377000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.442248602986, Press = 0.0789345979316818 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -10478.048 -10478.048 -10548.241 -10548.241 271.6562 271.6562 28256.026 28256.026 1867.6325 1867.6325 140000 -10478.853 -10478.853 -10548.693 -10548.693 270.29129 270.29129 28301.986 28301.986 -931.90331 -931.90331 Loop time of 13.8064 on 1 procs for 1000 steps with 2000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.430 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.296 | 13.296 | 13.296 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095731 | 0.095731 | 0.095731 | 0.0 | 0.69 Output | 0.00015574 | 0.00015574 | 0.00015574 | 0.0 | 0.00 Modify | 0.35417 | 0.35417 | 0.35417 | 0.0 | 2.57 Other | | 0.0602 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137684.0 ave 137684 max 137684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137684 Ave neighs/atom = 68.842000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.433774464881, Press = 0.0496410216078502 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -10478.853 -10478.853 -10548.693 -10548.693 270.29129 270.29129 28301.986 28301.986 -931.90331 -931.90331 141000 -10478.254 -10478.254 -10549.025 -10549.025 273.8905 273.8905 28253.956 28253.956 1789.9212 1789.9212 Loop time of 13.7795 on 1 procs for 1000 steps with 2000 atoms Performance: 6.270 ns/day, 3.828 hours/ns, 72.572 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.269 | 13.269 | 13.269 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095505 | 0.095505 | 0.095505 | 0.0 | 0.69 Output | 0.00015439 | 0.00015439 | 0.00015439 | 0.0 | 0.00 Modify | 0.35439 | 0.35439 | 0.35439 | 0.0 | 2.57 Other | | 0.0604 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136972.0 ave 136972 max 136972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136972 Ave neighs/atom = 68.486000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.434952634114, Press = -0.0657734056413714 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -10478.254 -10478.254 -10549.025 -10549.025 273.8905 273.8905 28253.956 28253.956 1789.9212 1789.9212 142000 -10477.738 -10477.738 -10550.256 -10550.256 280.65356 280.65356 28359.968 28359.968 -4004.2389 -4004.2389 Loop time of 13.8119 on 1 procs for 1000 steps with 2000 atoms Performance: 6.255 ns/day, 3.837 hours/ns, 72.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.3 | 13.3 | 13.3 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095905 | 0.095905 | 0.095905 | 0.0 | 0.69 Output | 0.00015396 | 0.00015396 | 0.00015396 | 0.0 | 0.00 Modify | 0.35467 | 0.35467 | 0.35467 | 0.0 | 2.57 Other | | 0.06072 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137154.0 ave 137154 max 137154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137154 Ave neighs/atom = 68.577000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.422029142048, Press = 0.155605454350255 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -10477.738 -10477.738 -10550.256 -10550.256 280.65356 280.65356 28359.968 28359.968 -4004.2389 -4004.2389 143000 -10477.595 -10477.595 -10548.124 -10548.124 272.95603 272.95603 28254.536 28254.536 1948.3822 1948.3822 Loop time of 13.7792 on 1 procs for 1000 steps with 2000 atoms Performance: 6.270 ns/day, 3.828 hours/ns, 72.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.269 | 13.269 | 13.269 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095393 | 0.095393 | 0.095393 | 0.0 | 0.69 Output | 0.00015628 | 0.00015628 | 0.00015628 | 0.0 | 0.00 Modify | 0.35441 | 0.35441 | 0.35441 | 0.0 | 2.57 Other | | 0.06053 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136108.0 ave 136108 max 136108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136108 Ave neighs/atom = 68.054000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408239865779, Press = 0.124993032518081 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -10477.595 -10477.595 -10548.124 -10548.124 272.95603 272.95603 28254.536 28254.536 1948.3822 1948.3822 144000 -10478.36 -10478.36 -10547.639 -10547.639 268.11717 268.11717 28301.021 28301.021 -641.04744 -641.04744 Loop time of 13.8042 on 1 procs for 1000 steps with 2000 atoms Performance: 6.259 ns/day, 3.834 hours/ns, 72.442 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.293 | 13.293 | 13.293 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096422 | 0.096422 | 0.096422 | 0.0 | 0.70 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.35456 | 0.35456 | 0.35456 | 0.0 | 2.57 Other | | 0.05983 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137502.0 ave 137502 max 137502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137502 Ave neighs/atom = 68.751000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390810617522, Press = 0.108016123321357 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -10478.36 -10478.36 -10547.639 -10547.639 268.11717 268.11717 28301.021 28301.021 -641.04744 -641.04744 145000 -10481.43 -10481.43 -10549.945 -10549.945 265.16174 265.16174 28258.695 28258.695 944.45535 944.45535 Loop time of 13.8209 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.354 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.31 | 13.31 | 13.31 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096245 | 0.096245 | 0.096245 | 0.0 | 0.70 Output | 0.00015387 | 0.00015387 | 0.00015387 | 0.0 | 0.00 Modify | 0.35476 | 0.35476 | 0.35476 | 0.0 | 2.57 Other | | 0.06 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137014.0 ave 137014 max 137014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137014 Ave neighs/atom = 68.507000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.386442140267, Press = 0.313564011370744 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -10481.43 -10481.43 -10549.945 -10549.945 265.16174 265.16174 28258.695 28258.695 944.45535 944.45535 146000 -10479.001 -10479.001 -10549.005 -10549.005 270.92356 270.92356 28283.305 28283.305 96.978499 96.978499 Loop time of 13.8266 on 1 procs for 1000 steps with 2000 atoms Performance: 6.249 ns/day, 3.841 hours/ns, 72.325 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.316 | 13.316 | 13.316 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095828 | 0.095828 | 0.095828 | 0.0 | 0.69 Output | 0.00015679 | 0.00015679 | 0.00015679 | 0.0 | 0.00 Modify | 0.3538 | 0.3538 | 0.3538 | 0.0 | 2.56 Other | | 0.06038 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137318.0 ave 137318 max 137318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137318 Ave neighs/atom = 68.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.36071500723, Press = -0.0463570719413237 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -10479.001 -10479.001 -10549.005 -10549.005 270.92356 270.92356 28283.305 28283.305 96.978499 96.978499 147000 -10477.263 -10477.263 -10550.129 -10550.129 281.99738 281.99738 28288.646 28288.646 -341.05524 -341.05524 Loop time of 13.8094 on 1 procs for 1000 steps with 2000 atoms Performance: 6.257 ns/day, 3.836 hours/ns, 72.415 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.298 | 13.298 | 13.298 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096277 | 0.096277 | 0.096277 | 0.0 | 0.70 Output | 0.00020353 | 0.00020353 | 0.00020353 | 0.0 | 0.00 Modify | 0.35467 | 0.35467 | 0.35467 | 0.0 | 2.57 Other | | 0.06034 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136900.0 ave 136900 max 136900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136900 Ave neighs/atom = 68.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.355406295829, Press = 0.372545022090854 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -10477.263 -10477.263 -10550.129 -10550.129 281.99738 281.99738 28288.646 28288.646 -341.05524 -341.05524 148000 -10478.026 -10478.026 -10550.016 -10550.016 278.60791 278.60791 28263.168 28263.168 741.77867 741.77867 Loop time of 13.7734 on 1 procs for 1000 steps with 2000 atoms Performance: 6.273 ns/day, 3.826 hours/ns, 72.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.263 | 13.263 | 13.263 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095247 | 0.095247 | 0.095247 | 0.0 | 0.69 Output | 0.00015443 | 0.00015443 | 0.00015443 | 0.0 | 0.00 Modify | 0.35448 | 0.35448 | 0.35448 | 0.0 | 2.57 Other | | 0.06023 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136852.0 ave 136852 max 136852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136852 Ave neighs/atom = 68.426000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.353355138518, Press = -0.465584492126378 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -10478.026 -10478.026 -10550.016 -10550.016 278.60791 278.60791 28263.168 28263.168 741.77867 741.77867 149000 -10479.376 -10479.376 -10549.969 -10549.969 273.20388 273.20388 28287.146 28287.146 -580.3171 -580.3171 Loop time of 13.8147 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.837 hours/ns, 72.387 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.304 | 13.304 | 13.304 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095576 | 0.095576 | 0.095576 | 0.0 | 0.69 Output | 0.00015567 | 0.00015567 | 0.00015567 | 0.0 | 0.00 Modify | 0.35441 | 0.35441 | 0.35441 | 0.0 | 2.57 Other | | 0.06073 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137214.0 ave 137214 max 137214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137214 Ave neighs/atom = 68.607000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.357115604422, Press = 0.328099888074508 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -10479.376 -10479.376 -10549.969 -10549.969 273.20388 273.20388 28287.146 28287.146 -580.3171 -580.3171 150000 -10474.748 -10474.748 -10545.742 -10545.742 274.75597 274.75597 28299.228 28299.228 -220.16665 -220.16665 Loop time of 13.8054 on 1 procs for 1000 steps with 2000 atoms Performance: 6.258 ns/day, 3.835 hours/ns, 72.435 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.293 | 13.293 | 13.293 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096052 | 0.096052 | 0.096052 | 0.0 | 0.70 Output | 0.00015377 | 0.00015377 | 0.00015377 | 0.0 | 0.00 Modify | 0.35512 | 0.35512 | 0.35512 | 0.0 | 2.57 Other | | 0.06067 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137042.0 ave 137042 max 137042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137042 Ave neighs/atom = 68.521000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.371909628388, Press = -0.0904817197684343 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -10474.748 -10474.748 -10545.742 -10545.742 274.75597 274.75597 28299.228 28299.228 -220.16665 -220.16665 151000 -10478.957 -10478.957 -10550.632 -10550.632 277.3902 277.3902 28266.204 28266.204 534.72833 534.72833 Loop time of 13.8104 on 1 procs for 1000 steps with 2000 atoms Performance: 6.256 ns/day, 3.836 hours/ns, 72.409 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.299 | 13.299 | 13.299 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097069 | 0.097069 | 0.097069 | 0.0 | 0.70 Output | 0.00015616 | 0.00015616 | 0.00015616 | 0.0 | 0.00 Modify | 0.35423 | 0.35423 | 0.35423 | 0.0 | 2.56 Other | | 0.06037 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137192.0 ave 137192 max 137192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137192 Ave neighs/atom = 68.596000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376126991688, Press = 0.204043192503064 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -10478.957 -10478.957 -10550.632 -10550.632 277.3902 277.3902 28266.204 28266.204 534.72833 534.72833 152000 -10481.214 -10481.214 -10550.616 -10550.616 268.59219 268.59219 28332.133 28332.133 -2862.6691 -2862.6691 Loop time of 13.8215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.839 hours/ns, 72.351 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.309 | 13.309 | 13.309 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09633 | 0.09633 | 0.09633 | 0.0 | 0.70 Output | 0.00015584 | 0.00015584 | 0.00015584 | 0.0 | 0.00 Modify | 0.35554 | 0.35554 | 0.35554 | 0.0 | 2.57 Other | | 0.06021 | | | 0.44 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137356.0 ave 137356 max 137356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137356 Ave neighs/atom = 68.678000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.371720062628, Press = -0.688650554714896 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -10481.214 -10481.214 -10550.616 -10550.616 268.59219 268.59219 28332.133 28332.133 -2862.6691 -2862.6691 153000 -10478.246 -10478.246 -10549.917 -10549.917 277.37593 277.37593 28273.89 28273.89 328.69755 328.69755 Loop time of 13.8024 on 1 procs for 1000 steps with 2000 atoms Performance: 6.260 ns/day, 3.834 hours/ns, 72.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.292 | 13.292 | 13.292 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095816 | 0.095816 | 0.095816 | 0.0 | 0.69 Output | 0.00015353 | 0.00015353 | 0.00015353 | 0.0 | 0.00 Modify | 0.35416 | 0.35416 | 0.35416 | 0.0 | 2.57 Other | | 0.06 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 136282.0 ave 136282 max 136282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 136282 Ave neighs/atom = 68.141000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.350423873519, Press = 0.471790558579312 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.545 ghost atom cutoff = 6.545 binsize = 3.2725, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.545 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -10478.246 -10478.246 -10549.917 -10549.917 277.37593 277.37593 28273.89 28273.89 328.69755 328.69755 154000 -10481.087 -10481.087 -10550.251 -10550.251 267.67326 267.67326 28276.666 28276.666 334.59313 334.59313 Loop time of 13.8226 on 1 procs for 1000 steps with 2000 atoms Performance: 6.251 ns/day, 3.840 hours/ns, 72.345 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 96.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096945 | 0.096945 | 0.096945 | 0.0 | 0.70 Output | 0.00015351 | 0.00015351 | 0.00015351 | 0.0 | 0.00 Modify | 0.35449 | 0.35449 | 0.35449 | 0.0 | 2.56 Other | | 0.06 | | | 0.43 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 137154.0 ave 137154 max 137154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 137154 Ave neighs/atom = 68.577000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 28284.2800071213 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0