# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.082927376031875*${_u_distance} variable latticeconst_converted equal 3.082927376031875*1 lattice bcc ${latticeconst_converted} lattice bcc 3.08292737603188 Lattice spacing in x,y,z = 3.0829274 3.0829274 3.0829274 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.829274 30.829274 30.829274) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.829274 30.829274 30.829274) create_atoms CPU = 0.001 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Mo #=== BEGIN kim interactions ================================== pair_style kim Tersoff_LAMMPS_ZhangNguyen_2021_MoSe__MO_152208847456_001 pair_coeff * * Mo #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 29301.5019875139 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 29301.5019875139/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 29301.5019875139/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 29301.5019875139/(1*1*${_u_distance}) variable V0_metal equal 29301.5019875139/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 29301.5019875139*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 29301.5019875139 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_152208847456_001#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 = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12906.446 -12906.446 -12977.026 -12977.026 273.15 273.15 29301.502 29301.502 2572.8522 2572.8522 1000 -12900.434 -12900.434 -12972.152 -12972.152 277.55537 277.55537 29404.999 29404.999 2230.481 2230.481 Loop time of 531.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.588 hours/ns, 1.882 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 | 531.09 | 531.09 | 531.09 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035567 | 0.035567 | 0.035567 | 0.0 | 0.01 Output | 0.00025809 | 0.00025809 | 0.00025809 | 0.0 | 0.00 Modify | 0.16112 | 0.16112 | 0.16112 | 0.0 | 0.03 Other | | 0.02471 | | | 0.00 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12900.434 -12900.434 -12972.152 -12972.152 277.55537 277.55537 29404.999 29404.999 2230.481 2230.481 2000 -12898.251 -12898.251 -12968.815 -12968.815 273.08823 273.08823 29417.541 29417.541 1007.6237 1007.6237 Loop time of 543.758 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.044 hours/ns, 1.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 543.55 | 543.55 | 543.55 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034579 | 0.034579 | 0.034579 | 0.0 | 0.01 Output | 0.00010992 | 0.00010992 | 0.00010992 | 0.0 | 0.00 Modify | 0.15468 | 0.15468 | 0.15468 | 0.0 | 0.03 Other | | 0.02304 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 153212.0 ave 153212 max 153212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 153212 Ave neighs/atom = 76.606000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12898.251 -12898.251 -12968.815 -12968.815 273.08823 273.08823 29417.541 29417.541 1007.6237 1007.6237 3000 -12897.02 -12897.02 -12967.477 -12967.477 272.67732 272.67732 29436.095 29436.095 1802.1102 1802.1102 Loop time of 541.18 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 150.328 hours/ns, 1.848 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.97 | 540.97 | 540.97 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034296 | 0.034296 | 0.034296 | 0.0 | 0.01 Output | 9.9848e-05 | 9.9848e-05 | 9.9848e-05 | 0.0 | 0.00 Modify | 0.15398 | 0.15398 | 0.15398 | 0.0 | 0.03 Other | | 0.02273 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152146.0 ave 152146 max 152146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152146 Ave neighs/atom = 76.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12897.02 -12897.02 -12967.477 -12967.477 272.67732 272.67732 29436.095 29436.095 1802.1102 1802.1102 4000 -12898.21 -12898.21 -12966.896 -12966.896 265.82042 265.82042 29422.225 29422.225 1545.8802 1545.8802 Loop time of 544.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.258 hours/ns, 1.836 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.32 | 544.32 | 544.32 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034573 | 0.034573 | 0.034573 | 0.0 | 0.01 Output | 0.00013599 | 0.00013599 | 0.00013599 | 0.0 | 0.00 Modify | 0.15559 | 0.15559 | 0.15559 | 0.0 | 0.03 Other | | 0.02327 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152750.0 ave 152750 max 152750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152750 Ave neighs/atom = 76.375000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12898.21 -12898.21 -12966.896 -12966.896 265.82042 265.82042 29422.225 29422.225 1545.8802 1545.8802 5000 -12896.089 -12896.089 -12966.385 -12966.385 272.05386 272.05386 29450.345 29450.345 991.76646 991.76646 Loop time of 563.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.153 ns/day, 156.541 hours/ns, 1.774 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 563.33 | 563.33 | 563.33 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03515 | 0.03515 | 0.03515 | 0.0 | 0.01 Output | 9.2122e-05 | 9.2122e-05 | 9.2122e-05 | 0.0 | 0.00 Modify | 0.16307 | 0.16307 | 0.16307 | 0.0 | 0.03 Other | | 0.0242 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152226.0 ave 152226 max 152226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152226 Ave neighs/atom = 76.113000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 279.181279421206, Press = -369.521050813373 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12896.089 -12896.089 -12966.385 -12966.385 272.05386 272.05386 29450.345 29450.345 991.76646 991.76646 6000 -12898.217 -12898.217 -12967.493 -12967.493 268.10651 268.10651 29440.825 29440.825 443.56408 443.56408 Loop time of 552.304 on 1 procs for 1000 steps with 2000 atoms Performance: 0.156 ns/day, 153.418 hours/ns, 1.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 552.08 | 552.08 | 552.08 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034966 | 0.034966 | 0.034966 | 0.0 | 0.01 Output | 9.0013e-05 | 9.0013e-05 | 9.0013e-05 | 0.0 | 0.00 Modify | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.03 Other | | 0.02387 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152314.0 ave 152314 max 152314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152314 Ave neighs/atom = 76.157000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.623241746575, Press = -29.5089048248054 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12898.217 -12898.217 -12967.493 -12967.493 268.10651 268.10651 29440.825 29440.825 443.56408 443.56408 7000 -12895.568 -12895.568 -12968.591 -12968.591 282.60469 282.60469 29457.392 29457.392 136.19064 136.19064 Loop time of 529.655 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.126 hours/ns, 1.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.44 | 529.44 | 529.44 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033639 | 0.033639 | 0.033639 | 0.0 | 0.01 Output | 0.00015192 | 0.00015192 | 0.00015192 | 0.0 | 0.00 Modify | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.03 Other | | 0.02192 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151972.0 ave 151972 max 151972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151972 Ave neighs/atom = 75.986000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.927194806137, Press = -14.7144910260088 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12895.568 -12895.568 -12968.591 -12968.591 282.60469 282.60469 29457.392 29457.392 136.19064 136.19064 8000 -12899.18 -12899.18 -12969.344 -12969.344 271.54184 271.54184 29447.657 29447.657 20.775561 20.775561 Loop time of 533.625 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.229 hours/ns, 1.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.41 | 533.41 | 533.41 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033834 | 0.033834 | 0.033834 | 0.0 | 0.01 Output | 0.00011008 | 0.00011008 | 0.00011008 | 0.0 | 0.00 Modify | 0.15681 | 0.15681 | 0.15681 | 0.0 | 0.03 Other | | 0.02232 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151998.0 ave 151998 max 151998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151998 Ave neighs/atom = 75.999000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.462302016221, Press = -12.8403869788155 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12899.18 -12899.18 -12969.344 -12969.344 271.54184 271.54184 29447.657 29447.657 20.775561 20.775561 9000 -12895.106 -12895.106 -12965.095 -12965.095 270.86231 270.86231 29474.745 29474.745 -966.34847 -966.34847 Loop time of 533.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.254 hours/ns, 1.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.5 | 533.5 | 533.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033998 | 0.033998 | 0.033998 | 0.0 | 0.01 Output | 8.2874e-05 | 8.2874e-05 | 8.2874e-05 | 0.0 | 0.00 Modify | 0.15696 | 0.15696 | 0.15696 | 0.0 | 0.03 Other | | 0.02252 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151822.0 ave 151822 max 151822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151822 Ave neighs/atom = 75.911000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.346759883818, Press = -13.6785826312732 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12895.106 -12895.106 -12965.095 -12965.095 270.86231 270.86231 29474.745 29474.745 -966.34847 -966.34847 10000 -12898.703 -12898.703 -12970.442 -12970.442 277.63666 277.63666 29472.498 29472.498 -1721.2893 -1721.2893 Loop time of 534.931 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.592 hours/ns, 1.869 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.71 | 534.71 | 534.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034056 | 0.034056 | 0.034056 | 0.0 | 0.01 Output | 8.2408e-05 | 8.2408e-05 | 8.2408e-05 | 0.0 | 0.00 Modify | 0.15854 | 0.15854 | 0.15854 | 0.0 | 0.03 Other | | 0.02296 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151812.0 ave 151812 max 151812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151812 Ave neighs/atom = 75.906000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.512284119814, Press = -13.7723095005375 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12898.703 -12898.703 -12970.442 -12970.442 277.63666 277.63666 29472.498 29472.498 -1721.2893 -1721.2893 11000 -12897.565 -12897.565 -12968.583 -12968.583 274.84739 274.84739 29472.765 29472.765 -1389.0092 -1389.0092 Loop time of 537.227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.161 ns/day, 149.230 hours/ns, 1.861 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 537.01 | 537.01 | 537.01 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034305 | 0.034305 | 0.034305 | 0.0 | 0.01 Output | 7.538e-05 | 7.538e-05 | 7.538e-05 | 0.0 | 0.00 Modify | 0.15906 | 0.15906 | 0.15906 | 0.0 | 0.03 Other | | 0.02295 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151556.0 ave 151556 max 151556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151556 Ave neighs/atom = 75.778000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.449113187067, Press = -13.1684317605577 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12897.565 -12897.565 -12968.583 -12968.583 274.84739 274.84739 29472.765 29472.765 -1389.0092 -1389.0092 12000 -12895.258 -12895.258 -12966.049 -12966.049 273.96589 273.96589 29482.296 29482.296 -1586.6453 -1586.6453 Loop time of 539.926 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 149.979 hours/ns, 1.852 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.71 | 539.71 | 539.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034059 | 0.034059 | 0.034059 | 0.0 | 0.01 Output | 8.2676e-05 | 8.2676e-05 | 8.2676e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 0.03 Other | | 0.02285 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151624.0 ave 151624 max 151624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151624 Ave neighs/atom = 75.812000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.400465593586, Press = -10.7745350869287 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12895.258 -12895.258 -12966.049 -12966.049 273.96589 273.96589 29482.296 29482.296 -1586.6453 -1586.6453 13000 -12899.469 -12899.469 -12969.457 -12969.457 270.86118 270.86118 29469.585 29469.585 -1560.8632 -1560.8632 Loop time of 547.103 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.973 hours/ns, 1.828 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.88 | 546.88 | 546.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03456 | 0.03456 | 0.03456 | 0.0 | 0.01 Output | 8.6452e-05 | 8.6452e-05 | 8.6452e-05 | 0.0 | 0.00 Modify | 0.16337 | 0.16337 | 0.16337 | 0.0 | 0.03 Other | | 0.02343 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151676.0 ave 151676 max 151676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151676 Ave neighs/atom = 75.838000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.430776793547, Press = -9.8287107394882 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12899.469 -12899.469 -12969.457 -12969.457 270.86118 270.86118 29469.585 29469.585 -1560.8632 -1560.8632 14000 -12897.728 -12897.728 -12969.067 -12969.067 276.09058 276.09058 29466.614 29466.614 -663.2839 -663.2839 Loop time of 558.417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 155.116 hours/ns, 1.791 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.19 | 558.19 | 558.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035134 | 0.035134 | 0.035134 | 0.0 | 0.01 Output | 8.0568e-05 | 8.0568e-05 | 8.0568e-05 | 0.0 | 0.00 Modify | 0.16781 | 0.16781 | 0.16781 | 0.0 | 0.03 Other | | 0.02405 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151406.0 ave 151406 max 151406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151406 Ave neighs/atom = 75.703000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 274.299550690493, Press = -4.49382642894821 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12897.728 -12897.728 -12969.067 -12969.067 276.09058 276.09058 29466.614 29466.614 -663.2839 -663.2839 15000 -12899.816 -12899.816 -12969.029 -12969.029 267.86145 267.86145 29452.385 29452.385 -262.12145 -262.12145 Loop time of 539.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 149.795 hours/ns, 1.854 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 539.05 | 539.05 | 539.05 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034217 | 0.034217 | 0.034217 | 0.0 | 0.01 Output | 8.9415e-05 | 8.9415e-05 | 8.9415e-05 | 0.0 | 0.00 Modify | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.03 Other | | 0.0227 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151804.0 ave 151804 max 151804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151804 Ave neighs/atom = 75.902000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.88161486637, Press = -3.32931875573625 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12899.816 -12899.816 -12969.029 -12969.029 267.86145 267.86145 29452.385 29452.385 -262.12145 -262.12145 16000 -12899.386 -12899.386 -12968.913 -12968.913 269.07681 269.07681 29466.206 29466.206 -901.95849 -901.95849 Loop time of 546.456 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 151.793 hours/ns, 1.830 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.24 | 546.24 | 546.24 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034413 | 0.034413 | 0.034413 | 0.0 | 0.01 Output | 9.0696e-05 | 9.0696e-05 | 9.0696e-05 | 0.0 | 0.00 Modify | 0.16251 | 0.16251 | 0.16251 | 0.0 | 0.03 Other | | 0.02318 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151708.0 ave 151708 max 151708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151708 Ave neighs/atom = 75.854000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.868195596408, Press = -2.66992626193793 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12899.386 -12899.386 -12968.913 -12968.913 269.07681 269.07681 29466.206 29466.206 -901.95849 -901.95849 17000 -12901.66 -12901.66 -12969.5 -12969.5 262.54966 262.54966 29501.081 29501.081 -3709.0604 -3709.0604 Loop time of 522.178 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.049 hours/ns, 1.915 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.97 | 521.97 | 521.97 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033191 | 0.033191 | 0.033191 | 0.0 | 0.01 Output | 9.1432e-05 | 9.1432e-05 | 9.1432e-05 | 0.0 | 0.00 Modify | 0.15167 | 0.15167 | 0.15167 | 0.0 | 0.03 Other | | 0.02136 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151788.0 ave 151788 max 151788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151788 Ave neighs/atom = 75.894000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.666435028612, Press = -3.82526064956393 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12901.66 -12901.66 -12969.5 -12969.5 262.54966 262.54966 29501.081 29501.081 -3709.0604 -3709.0604 18000 -12898.467 -12898.467 -12967.319 -12967.319 266.46087 266.46087 29509.246 29509.246 -4006.264 -4006.264 Loop time of 539.142 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 149.762 hours/ns, 1.855 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.92 | 538.92 | 538.92 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034427 | 0.034427 | 0.034427 | 0.0 | 0.01 Output | 9.2076e-05 | 9.2076e-05 | 9.2076e-05 | 0.0 | 0.00 Modify | 0.1609 | 0.1609 | 0.1609 | 0.0 | 0.03 Other | | 0.0233 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151318.0 ave 151318 max 151318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151318 Ave neighs/atom = 75.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.545308518338, Press = -3.15506746817154 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12898.467 -12898.467 -12967.319 -12967.319 266.46087 266.46087 29509.246 29509.246 -4006.264 -4006.264 19000 -12897.959 -12897.959 -12968.764 -12968.764 274.02328 274.02328 29492.974 29492.974 -2709.4705 -2709.4705 Loop time of 543.211 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 150.892 hours/ns, 1.841 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 542.99 | 542.99 | 542.99 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034588 | 0.034588 | 0.034588 | 0.0 | 0.01 Output | 8.7695e-05 | 8.7695e-05 | 8.7695e-05 | 0.0 | 0.00 Modify | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.03 Other | | 0.02346 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151370.0 ave 151370 max 151370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151370 Ave neighs/atom = 75.685000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.395944766325, Press = -1.51013732299879 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12897.959 -12897.959 -12968.764 -12968.764 274.02328 274.02328 29492.974 29492.974 -2709.4705 -2709.4705 20000 -12900.364 -12900.364 -12970.162 -12970.162 270.12658 270.12658 29469.696 29469.696 -1488.1581 -1488.1581 Loop time of 548.741 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 152.428 hours/ns, 1.822 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.52 | 548.52 | 548.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034802 | 0.034802 | 0.034802 | 0.0 | 0.01 Output | 0.00019405 | 0.00019405 | 0.00019405 | 0.0 | 0.00 Modify | 0.16434 | 0.16434 | 0.16434 | 0.0 | 0.03 Other | | 0.02373 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151444.0 ave 151444 max 151444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151444 Ave neighs/atom = 75.722000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.296562253842, Press = -2.40644016776454 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12900.364 -12900.364 -12970.162 -12970.162 270.12658 270.12658 29469.696 29469.696 -1488.1581 -1488.1581 21000 -12897.794 -12897.794 -12967.877 -12967.877 271.22749 271.22749 29477.245 29477.245 -1502.7955 -1502.7955 Loop time of 547.206 on 1 procs for 1000 steps with 2000 atoms Performance: 0.158 ns/day, 152.002 hours/ns, 1.827 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 546.99 | 546.99 | 546.99 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034681 | 0.034681 | 0.034681 | 0.0 | 0.01 Output | 8.6378e-05 | 8.6378e-05 | 8.6378e-05 | 0.0 | 0.00 Modify | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.03 Other | | 0.02355 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151494.0 ave 151494 max 151494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151494 Ave neighs/atom = 75.747000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.118037366414, Press = -2.19758966988374 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12897.794 -12897.794 -12967.877 -12967.877 271.22749 271.22749 29477.245 29477.245 -1502.7955 -1502.7955 22000 -12901.924 -12901.924 -12970.058 -12970.058 263.68793 263.68793 29477.442 29477.442 -2129.2332 -2129.2332 Loop time of 559.126 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 155.313 hours/ns, 1.789 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.9 | 558.9 | 558.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03526 | 0.03526 | 0.03526 | 0.0 | 0.01 Output | 8.7946e-05 | 8.7946e-05 | 8.7946e-05 | 0.0 | 0.00 Modify | 0.16689 | 0.16689 | 0.16689 | 0.0 | 0.03 Other | | 0.02403 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151844.0 ave 151844 max 151844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151844 Ave neighs/atom = 75.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.050400650463, Press = -2.97003056985336 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12901.924 -12901.924 -12970.058 -12970.058 263.68793 263.68793 29477.442 29477.442 -2129.2332 -2129.2332 23000 -12896.529 -12896.529 -12966.814 -12966.814 272.00942 272.00942 29511.117 29511.117 -3955.6249 -3955.6249 Loop time of 534.407 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.446 hours/ns, 1.871 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 534.19 | 534.19 | 534.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034109 | 0.034109 | 0.034109 | 0.0 | 0.01 Output | 8.8391e-05 | 8.8391e-05 | 8.8391e-05 | 0.0 | 0.00 Modify | 0.15792 | 0.15792 | 0.15792 | 0.0 | 0.03 Other | | 0.02235 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151548.0 ave 151548 max 151548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151548 Ave neighs/atom = 75.774000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.944009135082, Press = -4.35414022002987 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12896.529 -12896.529 -12966.814 -12966.814 272.00942 272.00942 29511.117 29511.117 -3955.6249 -3955.6249 24000 -12900.817 -12900.817 -12969.569 -12969.569 266.07735 266.07735 29476.077 29476.077 -1855.7615 -1855.7615 Loop time of 529.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.027 hours/ns, 1.889 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.08 | 529.08 | 529.08 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033878 | 0.033878 | 0.033878 | 0.0 | 0.01 Output | 8.3192e-05 | 8.3192e-05 | 8.3192e-05 | 0.0 | 0.00 Modify | 0.15556 | 0.15556 | 0.15556 | 0.0 | 0.03 Other | | 0.02209 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151644.0 ave 151644 max 151644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151644 Ave neighs/atom = 75.822000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.900955348674, Press = -2.11078438190309 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12900.817 -12900.817 -12969.569 -12969.569 266.07735 266.07735 29476.077 29476.077 -1855.7615 -1855.7615 25000 -12895.875 -12895.875 -12968.341 -12968.341 280.45284 280.45284 29487.712 29487.712 -2417.4681 -2417.4681 Loop time of 533.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.138 hours/ns, 1.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.08 | 533.08 | 533.08 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033859 | 0.033859 | 0.033859 | 0.0 | 0.01 Output | 8.0583e-05 | 8.0583e-05 | 8.0583e-05 | 0.0 | 0.00 Modify | 0.15724 | 0.15724 | 0.15724 | 0.0 | 0.03 Other | | 0.02229 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151632.0 ave 151632 max 151632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151632 Ave neighs/atom = 75.816000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.877959505854, Press = -1.17986207580799 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12895.875 -12895.875 -12968.341 -12968.341 280.45284 280.45284 29487.712 29487.712 -2417.4681 -2417.4681 26000 -12900.618 -12900.618 -12969.851 -12969.851 267.93643 267.93643 29476.072 29476.072 -1796.7398 -1796.7398 Loop time of 522.876 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.243 hours/ns, 1.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.67 | 522.67 | 522.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033308 | 0.033308 | 0.033308 | 0.0 | 0.01 Output | 9.8038e-05 | 9.8038e-05 | 9.8038e-05 | 0.0 | 0.00 Modify | 0.15072 | 0.15072 | 0.15072 | 0.0 | 0.03 Other | | 0.02089 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151538.0 ave 151538 max 151538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151538 Ave neighs/atom = 75.769000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.815136423482, Press = -0.510163622744817 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12900.618 -12900.618 -12969.851 -12969.851 267.93643 267.93643 29476.072 29476.072 -1796.7398 -1796.7398 27000 -12897.688 -12897.688 -12968.526 -12968.526 274.14884 274.14884 29480.49 29480.49 -2112.314 -2112.314 Loop time of 512.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.227 hours/ns, 1.953 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.82 | 511.82 | 511.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032431 | 0.032431 | 0.032431 | 0.0 | 0.01 Output | 8.1038e-05 | 8.1038e-05 | 8.1038e-05 | 0.0 | 0.00 Modify | 0.14471 | 0.14471 | 0.14471 | 0.0 | 0.03 Other | | 0.01996 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151544.0 ave 151544 max 151544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151544 Ave neighs/atom = 75.772000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.761370811385, Press = -0.436752084713308 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12897.688 -12897.688 -12968.526 -12968.526 274.14884 274.14884 29480.49 29480.49 -2112.314 -2112.314 28000 -12898.016 -12898.016 -12968.491 -12968.491 272.74634 272.74634 29476.695 29476.695 -1448.5151 -1448.5151 Loop time of 522.701 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.195 hours/ns, 1.913 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.5 | 522.5 | 522.5 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033048 | 0.033048 | 0.033048 | 0.0 | 0.01 Output | 8.8032e-05 | 8.8032e-05 | 8.8032e-05 | 0.0 | 0.00 Modify | 0.14945 | 0.14945 | 0.14945 | 0.0 | 0.03 Other | | 0.02089 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151654.0 ave 151654 max 151654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151654 Ave neighs/atom = 75.827000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.727313213409, Press = -0.345689248256114 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12898.016 -12898.016 -12968.491 -12968.491 272.74634 272.74634 29476.695 29476.695 -1448.5151 -1448.5151 29000 -12901.457 -12901.457 -12970.024 -12970.024 265.36235 265.36235 29463.139 29463.139 -1089.3428 -1089.3428 Loop time of 523.294 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.359 hours/ns, 1.911 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 523.09 | 523.09 | 523.09 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033107 | 0.033107 | 0.033107 | 0.0 | 0.01 Output | 8.6953e-05 | 8.6953e-05 | 8.6953e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.03 Other | | 0.02082 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151604.0 ave 151604 max 151604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151604 Ave neighs/atom = 75.802000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.687945139769, Press = -0.445634481317412 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12901.457 -12901.457 -12970.024 -12970.024 265.36235 265.36235 29463.139 29463.139 -1089.3428 -1089.3428 30000 -12896.926 -12896.926 -12968.127 -12968.127 275.55728 275.55728 29470.608 29470.608 -1180.6308 -1180.6308 Loop time of 519.056 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.182 hours/ns, 1.927 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.85 | 518.85 | 518.85 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033229 | 0.033229 | 0.033229 | 0.0 | 0.01 Output | 8.1312e-05 | 8.1312e-05 | 8.1312e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.03 Other | | 0.02112 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151522.0 ave 151522 max 151522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151522 Ave neighs/atom = 75.761000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.626012052451, Press = -0.371030346361796 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12896.926 -12896.926 -12968.127 -12968.127 275.55728 275.55728 29470.608 29470.608 -1180.6308 -1180.6308 31000 -12895.922 -12895.922 -12967.224 -12967.224 275.94737 275.94737 29475.368 29475.368 -1430.2236 -1430.2236 Loop time of 527.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.592 hours/ns, 1.895 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.52 | 527.52 | 527.52 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033364 | 0.033364 | 0.033364 | 0.0 | 0.01 Output | 7.0086e-05 | 7.0086e-05 | 7.0086e-05 | 0.0 | 0.00 Modify | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.03 Other | | 0.02164 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151802.0 ave 151802 max 151802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151802 Ave neighs/atom = 75.901000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.608206739718, Press = -0.97326469757988 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12895.922 -12895.922 -12967.224 -12967.224 275.94737 275.94737 29475.368 29475.368 -1430.2236 -1430.2236 32000 -12896.242 -12896.242 -12968.665 -12968.665 280.28382 280.28382 29486.768 29486.768 -2338.2793 -2338.2793 Loop time of 533.432 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 148.176 hours/ns, 1.875 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 533.22 | 533.22 | 533.22 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033804 | 0.033804 | 0.033804 | 0.0 | 0.01 Output | 7.4211e-05 | 7.4211e-05 | 7.4211e-05 | 0.0 | 0.00 Modify | 0.15639 | 0.15639 | 0.15639 | 0.0 | 0.03 Other | | 0.02219 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151716.0 ave 151716 max 151716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151716 Ave neighs/atom = 75.858000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.734265609562, Press = -0.691910059901244 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12896.242 -12896.242 -12968.665 -12968.665 280.28382 280.28382 29486.768 29486.768 -2338.2793 -2338.2793 33000 -12899.024 -12899.024 -12967.474 -12967.474 264.90996 264.90996 29490.112 29490.112 -2670.5076 -2670.5076 Loop time of 540.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 150.156 hours/ns, 1.850 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 540.35 | 540.35 | 540.35 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034013 | 0.034013 | 0.034013 | 0.0 | 0.01 Output | 7.1119e-05 | 7.1119e-05 | 7.1119e-05 | 0.0 | 0.00 Modify | 0.15986 | 0.15986 | 0.15986 | 0.0 | 0.03 Other | | 0.02262 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151576.0 ave 151576 max 151576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151576 Ave neighs/atom = 75.788000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.727422494183, Press = 0.162680975545965 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12899.024 -12899.024 -12967.474 -12967.474 264.90996 264.90996 29490.112 29490.112 -2670.5076 -2670.5076 34000 -12898.312 -12898.312 -12967.935 -12967.935 269.45045 269.45045 29492.419 29492.419 -2804.9556 -2804.9556 Loop time of 524.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.816 hours/ns, 1.905 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.73 | 524.73 | 524.73 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033185 | 0.033185 | 0.033185 | 0.0 | 0.01 Output | 8.1758e-05 | 8.1758e-05 | 8.1758e-05 | 0.0 | 0.00 Modify | 0.15157 | 0.15157 | 0.15157 | 0.0 | 0.03 Other | | 0.02117 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151556.0 ave 151556 max 151556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151556 Ave neighs/atom = 75.778000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.764713708677, Press = 0.0745102583894833 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12898.312 -12898.312 -12967.935 -12967.935 269.45045 269.45045 29492.419 29492.419 -2804.9556 -2804.9556 35000 -12899.643 -12899.643 -12969.339 -12969.339 269.73136 269.73136 29476.687 29476.687 -1687.8276 -1687.8276 Loop time of 508.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.184 hours/ns, 1.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.06 | 508.06 | 508.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03234 | 0.03234 | 0.03234 | 0.0 | 0.01 Output | 8.1337e-05 | 8.1337e-05 | 8.1337e-05 | 0.0 | 0.00 Modify | 0.14459 | 0.14459 | 0.14459 | 0.0 | 0.03 Other | | 0.01994 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151540.0 ave 151540 max 151540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151540 Ave neighs/atom = 75.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.725543628871, Press = -0.392788668696782 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12899.643 -12899.643 -12969.339 -12969.339 269.73136 269.73136 29476.687 29476.687 -1687.8276 -1687.8276 36000 -12899.032 -12899.032 -12967.893 -12967.893 266.50061 266.50061 29469.617 29469.617 -1147.7403 -1147.7403 Loop time of 518.83 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 144.119 hours/ns, 1.927 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.63 | 518.63 | 518.63 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032889 | 0.032889 | 0.032889 | 0.0 | 0.01 Output | 7.9357e-05 | 7.9357e-05 | 7.9357e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.03 Other | | 0.02067 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151534.0 ave 151534 max 151534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151534 Ave neighs/atom = 75.767000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.692799736848, Press = -0.40680141366923 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12899.032 -12899.032 -12967.893 -12967.893 266.50061 266.50061 29469.617 29469.617 -1147.7403 -1147.7403 37000 -12895.538 -12895.538 -12967.107 -12967.107 276.97773 276.97773 29480.476 29480.476 -1676.2468 -1676.2468 Loop time of 522.563 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.156 hours/ns, 1.914 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.36 | 522.36 | 522.36 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033194 | 0.033194 | 0.033194 | 0.0 | 0.01 Output | 7.9791e-05 | 7.9791e-05 | 7.9791e-05 | 0.0 | 0.00 Modify | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.03 Other | | 0.02135 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151870.0 ave 151870 max 151870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151870 Ave neighs/atom = 75.935000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.666818268873, Press = -0.783294458484462 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12895.538 -12895.538 -12967.107 -12967.107 276.97773 276.97773 29480.476 29480.476 -1676.2468 -1676.2468 38000 -12899.204 -12899.204 -12970.328 -12970.328 275.25836 275.25836 29480.823 29480.823 -2259.4678 -2259.4678 Loop time of 518.67 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 144.075 hours/ns, 1.928 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.47 | 518.47 | 518.47 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033247 | 0.033247 | 0.033247 | 0.0 | 0.01 Output | 8.1935e-05 | 8.1935e-05 | 8.1935e-05 | 0.0 | 0.00 Modify | 0.14744 | 0.14744 | 0.14744 | 0.0 | 0.03 Other | | 0.0204 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151636.0 ave 151636 max 151636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151636 Ave neighs/atom = 75.818000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.650536927985, Press = -0.79541837100192 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12899.204 -12899.204 -12970.328 -12970.328 275.25836 275.25836 29480.823 29480.823 -2259.4678 -2259.4678 39000 -12896.957 -12896.957 -12968.425 -12968.425 276.58831 276.58831 29496.626 29496.626 -3074.9936 -3074.9936 Loop time of 513.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.711 hours/ns, 1.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.56 | 513.56 | 513.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032681 | 0.032681 | 0.032681 | 0.0 | 0.01 Output | 8.2309e-05 | 8.2309e-05 | 8.2309e-05 | 0.0 | 0.00 Modify | 0.14461 | 0.14461 | 0.14461 | 0.0 | 0.03 Other | | 0.01984 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151408.0 ave 151408 max 151408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151408 Ave neighs/atom = 75.704000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.636126151521, Press = -1.25982940998683 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12896.957 -12896.957 -12968.425 -12968.425 276.58831 276.58831 29496.626 29496.626 -3074.9936 -3074.9936 40000 -12899.583 -12899.583 -12968.738 -12968.738 267.63665 267.63665 29512.595 29512.595 -4380.6118 -4380.6118 Loop time of 531.789 on 1 procs for 1000 steps with 2000 atoms Performance: 0.162 ns/day, 147.719 hours/ns, 1.880 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 531.58 | 531.58 | 531.58 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033675 | 0.033675 | 0.033675 | 0.0 | 0.01 Output | 7.7192e-05 | 7.7192e-05 | 7.7192e-05 | 0.0 | 0.00 Modify | 0.15483 | 0.15483 | 0.15483 | 0.0 | 0.03 Other | | 0.02189 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151354.0 ave 151354 max 151354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151354 Ave neighs/atom = 75.677000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.644055107751, Press = -1.37955636618727 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12899.583 -12899.583 -12968.738 -12968.738 267.63665 267.63665 29512.595 29512.595 -4380.6118 -4380.6118 41000 -12897.81 -12897.81 -12969.007 -12969.007 275.53854 275.53854 29516.626 29516.626 -4665.3882 -4665.3882 Loop time of 544.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.159 ns/day, 151.360 hours/ns, 1.835 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 544.68 | 544.68 | 544.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034176 | 0.034176 | 0.034176 | 0.0 | 0.01 Output | 0.00016357 | 0.00016357 | 0.00016357 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.03 Other | | 0.02297 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151190.0 ave 151190 max 151190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151190 Ave neighs/atom = 75.595000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.659318819373, Press = -1.11119672527997 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12897.81 -12897.81 -12969.007 -12969.007 275.53854 275.53854 29516.626 29516.626 -4665.3882 -4665.3882 42000 -12900.124 -12900.124 -12971.989 -12971.989 278.1283 278.1283 29488.881 29488.881 -2813.2227 -2813.2227 Loop time of 558.84 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 155.233 hours/ns, 1.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.62 | 558.62 | 558.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034943 | 0.034943 | 0.034943 | 0.0 | 0.01 Output | 0.00010844 | 0.00010844 | 0.00010844 | 0.0 | 0.00 Modify | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.03 Other | | 0.02371 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151260.0 ave 151260 max 151260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151260 Ave neighs/atom = 75.630000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.68043802831, Press = -0.731664102543767 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12900.124 -12900.124 -12971.989 -12971.989 278.1283 278.1283 29488.881 29488.881 -2813.2227 -2813.2227 43000 -12895.86 -12895.86 -12966.136 -12966.136 271.97416 271.97416 29476.686 29476.686 -1456.1118 -1456.1118 Loop time of 559.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.155 ns/day, 155.293 hours/ns, 1.789 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 558.83 | 558.83 | 558.83 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034932 | 0.034932 | 0.034932 | 0.0 | 0.01 Output | 8.9764e-05 | 8.9764e-05 | 8.9764e-05 | 0.0 | 0.00 Modify | 0.16633 | 0.16633 | 0.16633 | 0.0 | 0.03 Other | | 0.02393 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151382.0 ave 151382 max 151382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151382 Ave neighs/atom = 75.691000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.695101849612, Press = -0.233724249711581 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12895.86 -12895.86 -12966.136 -12966.136 271.97416 271.97416 29476.686 29476.686 -1456.1118 -1456.1118 44000 -12900.415 -12900.415 -12968.629 -12968.629 263.99333 263.99333 29479.533 29479.533 -1853.5834 -1853.5834 Loop time of 526.444 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.234 hours/ns, 1.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.24 | 526.24 | 526.24 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033384 | 0.033384 | 0.033384 | 0.0 | 0.01 Output | 9.0822e-05 | 9.0822e-05 | 9.0822e-05 | 0.0 | 0.00 Modify | 0.15299 | 0.15299 | 0.15299 | 0.0 | 0.03 Other | | 0.02172 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151750.0 ave 151750 max 151750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151750 Ave neighs/atom = 75.875000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.721559674619, Press = -0.489482553867442 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12900.415 -12900.415 -12968.629 -12968.629 263.99333 263.99333 29479.533 29479.533 -1853.5834 -1853.5834 45000 -12896.951 -12896.951 -12968.479 -12968.479 276.82205 276.82205 29484.444 29484.444 -2288.8956 -2288.8956 Loop time of 531.034 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.509 hours/ns, 1.883 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 530.82 | 530.82 | 530.82 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033498 | 0.033498 | 0.033498 | 0.0 | 0.01 Output | 8.5838e-05 | 8.5838e-05 | 8.5838e-05 | 0.0 | 0.00 Modify | 0.15445 | 0.15445 | 0.15445 | 0.0 | 0.03 Other | | 0.02188 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151584.0 ave 151584 max 151584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151584 Ave neighs/atom = 75.792000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.683874409569, Press = -0.706198000191825 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -12896.951 -12896.951 -12968.479 -12968.479 276.82205 276.82205 29484.444 29484.444 -2288.8956 -2288.8956 46000 -12902.241 -12902.241 -12971.003 -12971.003 266.11713 266.11713 29494.751 29494.751 -3421.3817 -3421.3817 Loop time of 516.935 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.593 hours/ns, 1.934 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.73 | 516.73 | 516.73 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032771 | 0.032771 | 0.032771 | 0.0 | 0.01 Output | 8.3799e-05 | 8.3799e-05 | 8.3799e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.03 Other | | 0.02068 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151558.0 ave 151558 max 151558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151558 Ave neighs/atom = 75.779000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.658583421987, Press = -0.980060254319712 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -12902.241 -12902.241 -12971.003 -12971.003 266.11713 266.11713 29494.751 29494.751 -3421.3817 -3421.3817 47000 -12897.632 -12897.632 -12967.591 -12967.591 270.74687 270.74687 29510.323 29510.323 -3985.9676 -3985.9676 Loop time of 509.326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.479 hours/ns, 1.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.13 | 509.13 | 509.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032366 | 0.032366 | 0.032366 | 0.0 | 0.01 Output | 8.5782e-05 | 8.5782e-05 | 8.5782e-05 | 0.0 | 0.00 Modify | 0.14417 | 0.14417 | 0.14417 | 0.0 | 0.03 Other | | 0.02018 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151414.0 ave 151414 max 151414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151414 Ave neighs/atom = 75.707000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.628416421421, Press = -0.352867518646242 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -12897.632 -12897.632 -12967.591 -12967.591 270.74687 270.74687 29510.323 29510.323 -3985.9676 -3985.9676 48000 -12899.937 -12899.937 -12968.57 -12968.57 265.61766 265.61766 29471.961 29471.961 -1467.7743 -1467.7743 Loop time of 528.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 146.871 hours/ns, 1.891 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 528.53 | 528.53 | 528.53 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033359 | 0.033359 | 0.033359 | 0.0 | 0.01 Output | 8.284e-05 | 8.284e-05 | 8.284e-05 | 0.0 | 0.00 Modify | 0.15344 | 0.15344 | 0.15344 | 0.0 | 0.03 Other | | 0.02169 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151324.0 ave 151324 max 151324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151324 Ave neighs/atom = 75.662000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.604353419917, Press = -0.380195339035027 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -12899.937 -12899.937 -12968.57 -12968.57 265.61766 265.61766 29471.961 29471.961 -1467.7743 -1467.7743 49000 -12898.118 -12898.118 -12967.399 -12967.399 268.12517 268.12517 29475.085 29475.085 -1350.4813 -1350.4813 Loop time of 527.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.534 hours/ns, 1.896 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 527.32 | 527.32 | 527.32 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033276 | 0.033276 | 0.033276 | 0.0 | 0.01 Output | 9.7308e-05 | 9.7308e-05 | 9.7308e-05 | 0.0 | 0.00 Modify | 0.15254 | 0.15254 | 0.15254 | 0.0 | 0.03 Other | | 0.02162 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151584.0 ave 151584 max 151584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151584 Ave neighs/atom = 75.792000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.611109568886, Press = 0.331604400092277 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -12898.118 -12898.118 -12967.399 -12967.399 268.12517 268.12517 29475.085 29475.085 -1350.4813 -1350.4813 50000 -12901.458 -12901.458 -12970.54 -12970.54 267.35712 267.35712 29466.102 29466.102 -1246.3627 -1246.3627 Loop time of 526.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.197 hours/ns, 1.900 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.1 | 526.1 | 526.1 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033423 | 0.033423 | 0.033423 | 0.0 | 0.01 Output | 7.8042e-05 | 7.8042e-05 | 7.8042e-05 | 0.0 | 0.00 Modify | 0.15191 | 0.15191 | 0.15191 | 0.0 | 0.03 Other | | 0.02149 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151714.0 ave 151714 max 151714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151714 Ave neighs/atom = 75.857000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.561916085368, Press = 0.557279813846613 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -12901.458 -12901.458 -12970.54 -12970.54 267.35712 267.35712 29466.102 29466.102 -1246.3627 -1246.3627 51000 -12896.949 -12896.949 -12969.106 -12969.106 279.25475 279.25475 29469.827 29469.827 -1196.9468 -1196.9468 Loop time of 521.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.872 hours/ns, 1.917 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 521.34 | 521.34 | 521.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033102 | 0.033102 | 0.033102 | 0.0 | 0.01 Output | 9.2756e-05 | 9.2756e-05 | 9.2756e-05 | 0.0 | 0.00 Modify | 0.14964 | 0.14964 | 0.14964 | 0.0 | 0.03 Other | | 0.02107 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151578.0 ave 151578 max 151578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151578 Ave neighs/atom = 75.789000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.544876938726, Press = 0.376392539118621 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -12896.949 -12896.949 -12969.106 -12969.106 279.25475 279.25475 29469.827 29469.827 -1196.9468 -1196.9468 52000 -12898.041 -12898.041 -12969.363 -12969.363 276.02527 276.02527 29484.256 29484.256 -2226.0873 -2226.0873 Loop time of 530.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.274 hours/ns, 1.886 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.98 | 529.98 | 529.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033519 | 0.033519 | 0.033519 | 0.0 | 0.01 Output | 8.4939e-05 | 8.4939e-05 | 8.4939e-05 | 0.0 | 0.00 Modify | 0.15383 | 0.15383 | 0.15383 | 0.0 | 0.03 Other | | 0.02193 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151568.0 ave 151568 max 151568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151568 Ave neighs/atom = 75.784000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.539712187576, Press = 0.573285308533492 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -12898.041 -12898.041 -12969.363 -12969.363 276.02527 276.02527 29484.256 29484.256 -2226.0873 -2226.0873 53000 -12896.158 -12896.158 -12967.636 -12967.636 276.62833 276.62833 29481.339 29481.339 -2085.3479 -2085.3479 Loop time of 511.867 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.185 hours/ns, 1.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.67 | 511.67 | 511.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032649 | 0.032649 | 0.032649 | 0.0 | 0.01 Output | 8.473e-05 | 8.473e-05 | 8.473e-05 | 0.0 | 0.00 Modify | 0.14534 | 0.14534 | 0.14534 | 0.0 | 0.03 Other | | 0.02025 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151466.0 ave 151466 max 151466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151466 Ave neighs/atom = 75.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.568692831507, Press = 1.29674381470824 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -12896.158 -12896.158 -12967.636 -12967.636 276.62833 276.62833 29481.339 29481.339 -2085.3479 -2085.3479 54000 -12896.854 -12896.854 -12967.563 -12967.563 273.65093 273.65093 29473.502 29473.502 -1032.1111 -1032.1111 Loop time of 522.944 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.262 hours/ns, 1.912 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 522.74 | 522.74 | 522.74 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033045 | 0.033045 | 0.033045 | 0.0 | 0.01 Output | 7.8751e-05 | 7.8751e-05 | 7.8751e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.03 Other | | 0.02125 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151514.0 ave 151514 max 151514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151514 Ave neighs/atom = 75.757000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.567060914155, Press = 0.749474880016164 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -12896.854 -12896.854 -12967.563 -12967.563 273.65093 273.65093 29473.502 29473.502 -1032.1111 -1032.1111 55000 -12900.375 -12900.375 -12967.747 -12967.747 260.73784 260.73784 29446.248 29446.248 359.40372 359.40372 Loop time of 512.325 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.312 hours/ns, 1.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 512.13 | 512.13 | 512.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032525 | 0.032525 | 0.032525 | 0.0 | 0.01 Output | 8.356e-05 | 8.356e-05 | 8.356e-05 | 0.0 | 0.00 Modify | 0.14567 | 0.14567 | 0.14567 | 0.0 | 0.03 Other | | 0.02032 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151766.0 ave 151766 max 151766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151766 Ave neighs/atom = 75.883000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.568161575922, Press = 0.232091970083658 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -12900.375 -12900.375 -12967.747 -12967.747 260.73784 260.73784 29446.248 29446.248 359.40372 359.40372 56000 -12896.788 -12896.788 -12968.866 -12968.866 278.95028 278.95028 29453.551 29453.551 86.205719 86.205719 Loop time of 518.31 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.975 hours/ns, 1.929 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.11 | 518.11 | 518.11 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032834 | 0.032834 | 0.032834 | 0.0 | 0.01 Output | 8.485e-05 | 8.485e-05 | 8.485e-05 | 0.0 | 0.00 Modify | 0.14853 | 0.14853 | 0.14853 | 0.0 | 0.03 Other | | 0.0209 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151854.0 ave 151854 max 151854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151854 Ave neighs/atom = 75.927000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.56788089679, Press = -0.134228924489349 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -12896.788 -12896.788 -12968.866 -12968.866 278.95028 278.95028 29453.551 29453.551 86.205719 86.205719 57000 -12899.592 -12899.592 -12970.259 -12970.259 273.48696 273.48696 29438.596 29438.596 1031.4852 1031.4852 Loop time of 524.76 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.767 hours/ns, 1.906 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.56 | 524.56 | 524.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033058 | 0.033058 | 0.033058 | 0.0 | 0.01 Output | 8.3508e-05 | 8.3508e-05 | 8.3508e-05 | 0.0 | 0.00 Modify | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.03 Other | | 0.02112 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151882.0 ave 151882 max 151882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151882 Ave neighs/atom = 75.941000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.586738929489, Press = -0.259644811097982 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -12899.592 -12899.592 -12970.259 -12970.259 273.48696 273.48696 29438.596 29438.596 1031.4852 1031.4852 58000 -12897.812 -12897.812 -12969.937 -12969.937 279.12866 279.12866 29435.879 29435.879 1087.6236 1087.6236 Loop time of 509.089 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.414 hours/ns, 1.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.89 | 508.89 | 508.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032264 | 0.032264 | 0.032264 | 0.0 | 0.01 Output | 8.163e-05 | 8.163e-05 | 8.163e-05 | 0.0 | 0.00 Modify | 0.14234 | 0.14234 | 0.14234 | 0.0 | 0.03 Other | | 0.01973 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151858.0 ave 151858 max 151858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151858 Ave neighs/atom = 75.929000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.594044406363, Press = -0.44095273666783 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -12897.812 -12897.812 -12969.937 -12969.937 279.12866 279.12866 29435.879 29435.879 1087.6236 1087.6236 59000 -12899.306 -12899.306 -12968.406 -12968.406 267.42543 267.42543 29439.254 29439.254 1095.3853 1095.3853 Loop time of 513.868 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.741 hours/ns, 1.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.67 | 513.67 | 513.67 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032484 | 0.032484 | 0.032484 | 0.0 | 0.01 Output | 8.0426e-05 | 8.0426e-05 | 8.0426e-05 | 0.0 | 0.00 Modify | 0.14445 | 0.14445 | 0.14445 | 0.0 | 0.03 Other | | 0.0201 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151900.0 ave 151900 max 151900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151900 Ave neighs/atom = 75.950000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.54406636016, Press = -0.656892096682379 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -12899.306 -12899.306 -12968.406 -12968.406 267.42543 267.42543 29439.254 29439.254 1095.3853 1095.3853 60000 -12898.582 -12898.582 -12971.031 -12971.031 280.38376 280.38376 29424.306 29424.306 1789.7629 1789.7629 Loop time of 509.254 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.459 hours/ns, 1.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.06 | 509.06 | 509.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032219 | 0.032219 | 0.032219 | 0.0 | 0.01 Output | 8.1963e-05 | 8.1963e-05 | 8.1963e-05 | 0.0 | 0.00 Modify | 0.14211 | 0.14211 | 0.14211 | 0.0 | 0.03 Other | | 0.01977 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152040.0 ave 152040 max 152040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152040 Ave neighs/atom = 76.020000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.54434127967, Press = -0.854091914682604 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -12898.582 -12898.582 -12971.031 -12971.031 280.38376 280.38376 29424.306 29424.306 1789.7629 1789.7629 61000 -12898.676 -12898.676 -12968.018 -12968.018 268.3611 268.3611 29416.643 29416.643 2848.5681 2848.5681 Loop time of 509.001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.389 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.81 | 508.81 | 508.81 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032277 | 0.032277 | 0.032277 | 0.0 | 0.01 Output | 7.7389e-05 | 7.7389e-05 | 7.7389e-05 | 0.0 | 0.00 Modify | 0.1424 | 0.1424 | 0.1424 | 0.0 | 0.03 Other | | 0.01986 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152002.0 ave 152002 max 152002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152002 Ave neighs/atom = 76.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.4974927403, Press = -0.572096863791585 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -12898.676 -12898.676 -12968.018 -12968.018 268.3611 268.3611 29416.643 29416.643 2848.5681 2848.5681 62000 -12899.462 -12899.462 -12970.259 -12970.259 273.99349 273.99349 29414.755 29414.755 2369.7518 2369.7518 Loop time of 509.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.416 hours/ns, 1.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.9 | 508.9 | 508.9 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032159 | 0.032159 | 0.032159 | 0.0 | 0.01 Output | 8.0137e-05 | 8.0137e-05 | 8.0137e-05 | 0.0 | 0.00 Modify | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.03 Other | | 0.01986 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152332.0 ave 152332 max 152332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152332 Ave neighs/atom = 76.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.52010139421, Press = -0.508700539090206 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -12899.462 -12899.462 -12970.259 -12970.259 273.99349 273.99349 29414.755 29414.755 2369.7518 2369.7518 63000 -12896.74 -12896.74 -12969.602 -12969.602 281.98119 281.98119 29441.919 29441.919 878.64744 878.64744 Loop time of 509.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.517 hours/ns, 1.963 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.27 | 509.27 | 509.27 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032184 | 0.032184 | 0.032184 | 0.0 | 0.01 Output | 8.1619e-05 | 8.1619e-05 | 8.1619e-05 | 0.0 | 0.00 Modify | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.03 Other | | 0.01979 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152212.0 ave 152212 max 152212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152212 Ave neighs/atom = 76.106000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.560018528637, Press = -0.285007003384411 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -12896.74 -12896.74 -12969.602 -12969.602 281.98119 281.98119 29441.919 29441.919 878.64744 878.64744 64000 -12900.245 -12900.245 -12968.324 -12968.324 263.47372 263.47372 29450.398 29450.398 245.14737 245.14737 Loop time of 508.911 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.364 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.72 | 508.72 | 508.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 0.01 Output | 8.3853e-05 | 8.3853e-05 | 8.3853e-05 | 0.0 | 0.00 Modify | 0.14351 | 0.14351 | 0.14351 | 0.0 | 0.03 Other | | 0.02016 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152046.0 ave 152046 max 152046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152046 Ave neighs/atom = 76.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.58253101598, Press = -0.221656104077713 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -12900.245 -12900.245 -12968.324 -12968.324 263.47372 263.47372 29450.398 29450.398 245.14737 245.14737 65000 -12898.504 -12898.504 -12969.157 -12969.157 273.43309 273.43309 29450.442 29450.442 47.794012 47.794012 Loop time of 511.81 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 142.170 hours/ns, 1.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 511.61 | 511.61 | 511.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032599 | 0.032599 | 0.032599 | 0.0 | 0.01 Output | 9.2596e-05 | 9.2596e-05 | 9.2596e-05 | 0.0 | 0.00 Modify | 0.14539 | 0.14539 | 0.14539 | 0.0 | 0.03 Other | | 0.02019 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152034.0 ave 152034 max 152034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152034 Ave neighs/atom = 76.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.576217724614, Press = -0.0980583667449558 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -12898.504 -12898.504 -12969.157 -12969.157 273.43309 273.43309 29450.442 29450.442 47.794012 47.794012 66000 -12896.731 -12896.731 -12967.824 -12967.824 275.13751 275.13751 29465.22 29465.22 -559.40176 -559.40176 Loop time of 515.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 143.143 hours/ns, 1.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 515.12 | 515.12 | 515.12 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03249 | 0.03249 | 0.03249 | 0.0 | 0.01 Output | 8.2062e-05 | 8.2062e-05 | 8.2062e-05 | 0.0 | 0.00 Modify | 0.14466 | 0.14466 | 0.14466 | 0.0 | 0.03 Other | | 0.02012 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151770.0 ave 151770 max 151770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151770 Ave neighs/atom = 75.885000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.544940526724, Press = -0.616438526510492 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -12896.731 -12896.731 -12967.824 -12967.824 275.13751 275.13751 29465.22 29465.22 -559.40176 -559.40176 67000 -12898.994 -12898.994 -12967.82 -12967.82 266.36523 266.36523 29467.893 29467.893 -1048.1498 -1048.1498 Loop time of 508.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.334 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.61 | 508.61 | 508.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03221 | 0.03221 | 0.03221 | 0.0 | 0.01 Output | 8.1951e-05 | 8.1951e-05 | 8.1951e-05 | 0.0 | 0.00 Modify | 0.14194 | 0.14194 | 0.14194 | 0.0 | 0.03 Other | | 0.01977 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151818.0 ave 151818 max 151818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151818 Ave neighs/atom = 75.909000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.559838322247, Press = -0.858372861568261 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -12898.994 -12898.994 -12967.82 -12967.82 266.36523 266.36523 29467.893 29467.893 -1048.1498 -1048.1498 68000 -12895.146 -12895.146 -12967.602 -12967.602 280.41356 280.41356 29475.244 29475.244 -1430.8969 -1430.8969 Loop time of 508.746 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.318 hours/ns, 1.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.55 | 508.55 | 508.55 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032244 | 0.032244 | 0.032244 | 0.0 | 0.01 Output | 8.2722e-05 | 8.2722e-05 | 8.2722e-05 | 0.0 | 0.00 Modify | 0.14214 | 0.14214 | 0.14214 | 0.0 | 0.03 Other | | 0.01975 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151760.0 ave 151760 max 151760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151760 Ave neighs/atom = 75.880000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.608983327517, Press = -1.17265971016437 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -12895.146 -12895.146 -12967.602 -12967.602 280.41356 280.41356 29475.244 29475.244 -1430.8969 -1430.8969 69000 -12899.368 -12899.368 -12968.875 -12968.875 268.99825 268.99825 29472.666 29472.666 -1432.6423 -1432.6423 Loop time of 508.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.365 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.72 | 508.72 | 508.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032176 | 0.032176 | 0.032176 | 0.0 | 0.01 Output | 8.2435e-05 | 8.2435e-05 | 8.2435e-05 | 0.0 | 0.00 Modify | 0.14217 | 0.14217 | 0.14217 | 0.0 | 0.03 Other | | 0.01984 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151730.0 ave 151730 max 151730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151730 Ave neighs/atom = 75.865000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.643601200156, Press = -1.13825417685985 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -12899.368 -12899.368 -12968.875 -12968.875 268.99825 268.99825 29472.666 29472.666 -1432.6423 -1432.6423 70000 -12894.07 -12894.07 -12965.929 -12965.929 278.10378 278.10378 29467.856 29467.856 -745.71243 -745.71243 Loop time of 513.385 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.607 hours/ns, 1.948 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.19 | 513.19 | 513.19 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032521 | 0.032521 | 0.032521 | 0.0 | 0.01 Output | 8.0568e-05 | 8.0568e-05 | 8.0568e-05 | 0.0 | 0.00 Modify | 0.14421 | 0.14421 | 0.14421 | 0.0 | 0.03 Other | | 0.02019 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151752.0 ave 151752 max 151752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151752 Ave neighs/atom = 75.876000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.676746272464, Press = -0.538754424677838 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -12894.07 -12894.07 -12965.929 -12965.929 278.10378 278.10378 29467.856 29467.856 -745.71243 -745.71243 71000 -12898.588 -12898.588 -12970.054 -12970.054 276.57973 276.57973 29460.64 29460.64 -635.46524 -635.46524 Loop time of 508.815 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.337 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.62 | 508.62 | 508.62 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032284 | 0.032284 | 0.032284 | 0.0 | 0.01 Output | 7.4835e-05 | 7.4835e-05 | 7.4835e-05 | 0.0 | 0.00 Modify | 0.14222 | 0.14222 | 0.14222 | 0.0 | 0.03 Other | | 0.01978 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 152012.0 ave 152012 max 152012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 152012 Ave neighs/atom = 76.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.715114993619, Press = -0.482812237728558 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -12898.588 -12898.588 -12970.054 -12970.054 276.57973 276.57973 29460.64 29460.64 -635.46524 -635.46524 72000 -12898.032 -12898.032 -12970.667 -12970.667 281.10721 281.10721 29465.275 29465.275 -1100.3639 -1100.3639 Loop time of 508.914 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.365 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.72 | 508.72 | 508.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032275 | 0.032275 | 0.032275 | 0.0 | 0.01 Output | 8.7699e-05 | 8.7699e-05 | 8.7699e-05 | 0.0 | 0.00 Modify | 0.14262 | 0.14262 | 0.14262 | 0.0 | 0.03 Other | | 0.01974 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151962.0 ave 151962 max 151962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151962 Ave neighs/atom = 75.981000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.748722357883, Press = -0.511625697319305 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -12898.032 -12898.032 -12970.667 -12970.667 281.10721 281.10721 29465.275 29465.275 -1100.3639 -1100.3639 73000 -12899.707 -12899.707 -12970.474 -12970.474 273.87514 273.87514 29466.315 29466.315 -1270.1276 -1270.1276 Loop time of 510.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.687 hours/ns, 1.960 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 509.88 | 509.88 | 509.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032335 | 0.032335 | 0.032335 | 0.0 | 0.01 Output | 8.0474e-05 | 8.0474e-05 | 8.0474e-05 | 0.0 | 0.00 Modify | 0.14365 | 0.14365 | 0.14365 | 0.0 | 0.03 Other | | 0.02002 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151678.0 ave 151678 max 151678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151678 Ave neighs/atom = 75.839000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.746926722988, Press = -0.949095684387221 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -12899.707 -12899.707 -12970.474 -12970.474 273.87514 273.87514 29466.315 29466.315 -1270.1276 -1270.1276 74000 -12895.726 -12895.726 -12966.453 -12966.453 273.72195 273.72195 29490.061 29490.061 -2232.6764 -2232.6764 Loop time of 518.919 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.144 hours/ns, 1.927 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 518.72 | 518.72 | 518.72 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03275 | 0.03275 | 0.03275 | 0.0 | 0.01 Output | 8.4952e-05 | 8.4952e-05 | 8.4952e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.03 Other | | 0.02073 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151596.0 ave 151596 max 151596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151596 Ave neighs/atom = 75.798000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.763026799049, Press = -1.0694248885669 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.900 | 4.900 | 4.900 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -12895.726 -12895.726 -12966.453 -12966.453 273.72195 273.72195 29490.061 29490.061 -2232.6764 -2232.6764 75000 -12899.372 -12899.372 -12970.398 -12970.398 274.87727 274.87727 29513.293 29513.293 -4746.4703 -4746.4703 Loop time of 517.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.713 hours/ns, 1.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 517.17 | 517.17 | 517.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032807 | 0.032807 | 0.032807 | 0.0 | 0.01 Output | 8.1792e-05 | 8.1792e-05 | 8.1792e-05 | 0.0 | 0.00 Modify | 0.14727 | 0.14727 | 0.14727 | 0.0 | 0.03 Other | | 0.0207 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151690.0 ave 151690 max 151690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151690 Ave neighs/atom = 75.845000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.765489230843, Press = -1.58172561148447 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -12899.372 -12899.372 -12970.398 -12970.398 274.87727 274.87727 29513.293 29513.293 -4746.4703 -4746.4703 76000 -12897.043 -12897.043 -12969.178 -12969.178 279.16814 279.16814 29483.767 29483.767 -2127.2597 -2127.2597 Loop time of 511.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.169 ns/day, 141.965 hours/ns, 1.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 510.88 | 510.88 | 510.88 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032381 | 0.032381 | 0.032381 | 0.0 | 0.01 Output | 8.4677e-05 | 8.4677e-05 | 8.4677e-05 | 0.0 | 0.00 Modify | 0.14397 | 0.14397 | 0.14397 | 0.0 | 0.03 Other | | 0.02005 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151104.0 ave 151104 max 151104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151104 Ave neighs/atom = 75.552000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811504000387, Press = -0.511203285995668 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -12897.043 -12897.043 -12969.178 -12969.178 279.16814 279.16814 29483.767 29483.767 -2127.2597 -2127.2597 77000 -12896.841 -12896.841 -12967.94 -12967.94 275.1635 275.1635 29465.917 29465.917 -910.08326 -910.08326 Loop time of 516.397 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.444 hours/ns, 1.936 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.2 | 516.2 | 516.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032677 | 0.032677 | 0.032677 | 0.0 | 0.01 Output | 8.3251e-05 | 8.3251e-05 | 8.3251e-05 | 0.0 | 0.00 Modify | 0.14623 | 0.14623 | 0.14623 | 0.0 | 0.03 Other | | 0.02038 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151648.0 ave 151648 max 151648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151648 Ave neighs/atom = 75.824000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.814118080288, Press = -0.260582273869812 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -12896.841 -12896.841 -12967.94 -12967.94 275.1635 275.1635 29465.917 29465.917 -910.08326 -910.08326 78000 -12899.058 -12899.058 -12968.869 -12968.869 270.17504 270.17504 29470.197 29470.197 -1241.1291 -1241.1291 Loop time of 508.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.363 hours/ns, 1.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.71 | 508.71 | 508.71 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03223 | 0.03223 | 0.03223 | 0.0 | 0.01 Output | 8.3369e-05 | 8.3369e-05 | 8.3369e-05 | 0.0 | 0.00 Modify | 0.14233 | 0.14233 | 0.14233 | 0.0 | 0.03 Other | | 0.01986 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151742.0 ave 151742 max 151742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151742 Ave neighs/atom = 75.871000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.822205321545, Press = -0.0485772214366444 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -12899.058 -12899.058 -12968.869 -12968.869 270.17504 270.17504 29470.197 29470.197 -1241.1291 -1241.1291 79000 -12898.046 -12898.046 -12968.845 -12968.845 274.00251 274.00251 29484.902 29484.902 -2282.1325 -2282.1325 Loop time of 513.539 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 142.650 hours/ns, 1.947 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 513.34 | 513.34 | 513.34 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032502 | 0.032502 | 0.032502 | 0.0 | 0.01 Output | 8.2127e-05 | 8.2127e-05 | 8.2127e-05 | 0.0 | 0.00 Modify | 0.14476 | 0.14476 | 0.14476 | 0.0 | 0.03 Other | | 0.02022 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151756.0 ave 151756 max 151756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151756 Ave neighs/atom = 75.878000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.821049049506, Press = -0.0045814964475415 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -12898.046 -12898.046 -12968.845 -12968.845 274.00251 274.00251 29484.902 29484.902 -2282.1325 -2282.1325 80000 -12894.664 -12894.664 -12966.996 -12966.996 279.93103 279.93103 29502.089 29502.089 -3427.3019 -3427.3019 Loop time of 519.336 on 1 procs for 1000 steps with 2000 atoms Performance: 0.166 ns/day, 144.260 hours/ns, 1.926 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 519.13 | 519.13 | 519.13 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032826 | 0.032826 | 0.032826 | 0.0 | 0.01 Output | 9.3099e-05 | 9.3099e-05 | 9.3099e-05 | 0.0 | 0.00 Modify | 0.14799 | 0.14799 | 0.14799 | 0.0 | 0.03 Other | | 0.02086 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151492.0 ave 151492 max 151492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151492 Ave neighs/atom = 75.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.823485040546, Press = 0.00074156260324678 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -12894.664 -12894.664 -12966.996 -12966.996 279.93103 279.93103 29502.089 29502.089 -3427.3019 -3427.3019 81000 -12899.149 -12899.149 -12968.717 -12968.717 269.23543 269.23543 29494.753 29494.753 -2982.8077 -2982.8077 Loop time of 524.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.165 ns/day, 145.661 hours/ns, 1.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 524.17 | 524.17 | 524.17 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033144 | 0.033144 | 0.033144 | 0.0 | 0.01 Output | 8.3918e-05 | 8.3918e-05 | 8.3918e-05 | 0.0 | 0.00 Modify | 0.15018 | 0.15018 | 0.15018 | 0.0 | 0.03 Other | | 0.02104 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151472.0 ave 151472 max 151472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151472 Ave neighs/atom = 75.736000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.84610867823, Press = 0.272317421032078 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -12899.149 -12899.149 -12968.717 -12968.717 269.23543 269.23543 29494.753 29494.753 -2982.8077 -2982.8077 82000 -12896.719 -12896.719 -12967.488 -12967.488 273.88211 273.88211 29470.623 29470.623 -1106.8976 -1106.8976 Loop time of 538.82 on 1 procs for 1000 steps with 2000 atoms Performance: 0.160 ns/day, 149.672 hours/ns, 1.856 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 538.61 | 538.61 | 538.61 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033829 | 0.033829 | 0.033829 | 0.0 | 0.01 Output | 8.5688e-05 | 8.5688e-05 | 8.5688e-05 | 0.0 | 0.00 Modify | 0.15732 | 0.15732 | 0.15732 | 0.0 | 0.03 Other | | 0.02225 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151458.0 ave 151458 max 151458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151458 Ave neighs/atom = 75.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.881649003981, Press = 0.0618113929678562 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -12896.719 -12896.719 -12967.488 -12967.488 273.88211 273.88211 29470.623 29470.623 -1106.8976 -1106.8976 83000 -12897.785 -12897.785 -12969.487 -12969.487 277.49279 277.49279 29468.332 29468.332 -1241.3348 -1241.3348 Loop time of 525.26 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 145.905 hours/ns, 1.904 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 525.06 | 525.06 | 525.06 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033178 | 0.033178 | 0.033178 | 0.0 | 0.01 Output | 8.3951e-05 | 8.3951e-05 | 8.3951e-05 | 0.0 | 0.00 Modify | 0.15049 | 0.15049 | 0.15049 | 0.0 | 0.03 Other | | 0.021 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151668.0 ave 151668 max 151668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151668 Ave neighs/atom = 75.834000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.900091767611, Press = 0.0776760729991419 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -12897.785 -12897.785 -12969.487 -12969.487 277.49279 277.49279 29468.332 29468.332 -1241.3348 -1241.3348 84000 -12900.443 -12900.443 -12969.391 -12969.391 266.83519 266.83519 29464.907 29464.907 -930.13343 -930.13343 Loop time of 508.394 on 1 procs for 1000 steps with 2000 atoms Performance: 0.170 ns/day, 141.220 hours/ns, 1.967 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 508.2 | 508.2 | 508.2 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032171 | 0.032171 | 0.032171 | 0.0 | 0.01 Output | 8.3442e-05 | 8.3442e-05 | 8.3442e-05 | 0.0 | 0.00 Modify | 0.14254 | 0.14254 | 0.14254 | 0.0 | 0.03 Other | | 0.01981 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151590.0 ave 151590 max 151590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151590 Ave neighs/atom = 75.795000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.921045856451, Press = -0.0121065607767725 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -12900.443 -12900.443 -12969.391 -12969.391 266.83519 266.83519 29464.907 29464.907 -930.13343 -930.13343 85000 -12896.723 -12896.723 -12968.207 -12968.207 276.65049 276.65049 29469.977 29469.977 -1110.3351 -1110.3351 Loop time of 548.903 on 1 procs for 1000 steps with 2000 atoms Performance: 0.157 ns/day, 152.473 hours/ns, 1.822 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 548.68 | 548.68 | 548.68 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034407 | 0.034407 | 0.034407 | 0.0 | 0.01 Output | 9.7753e-05 | 9.7753e-05 | 9.7753e-05 | 0.0 | 0.00 Modify | 0.1613 | 0.1613 | 0.1613 | 0.0 | 0.03 Other | | 0.02302 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151624.0 ave 151624 max 151624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151624 Ave neighs/atom = 75.812000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.928639902648, Press = 0.086267549493519 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -12896.723 -12896.723 -12968.207 -12968.207 276.65049 276.65049 29469.977 29469.977 -1110.3351 -1110.3351 86000 -12896.35 -12896.35 -12966.236 -12966.236 270.46666 270.46666 29488.064 29488.064 -2263.4765 -2263.4765 Loop time of 527.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.164 ns/day, 146.441 hours/ns, 1.897 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 526.98 | 526.98 | 526.98 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033297 | 0.033297 | 0.033297 | 0.0 | 0.01 Output | 8.2627e-05 | 8.2627e-05 | 8.2627e-05 | 0.0 | 0.00 Modify | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.03 Other | | 0.02144 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151722.0 ave 151722 max 151722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151722 Ave neighs/atom = 75.861000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.930723209861, Press = 0.312115965057108 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -12896.35 -12896.35 -12966.236 -12966.236 270.46666 270.46666 29488.064 29488.064 -2263.4765 -2263.4765 87000 -12898.05 -12898.05 -12967.977 -12967.977 270.62235 270.62235 29475.415 29475.415 -1579.2696 -1579.2696 Loop time of 515.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.168 ns/day, 143.081 hours/ns, 1.941 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 514.89 | 514.89 | 514.89 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.01 Output | 8.5218e-05 | 8.5218e-05 | 8.5218e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.03 Other | | 0.02034 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151622.0 ave 151622 max 151622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151622 Ave neighs/atom = 75.811000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.967782913944, Press = 0.349417455898122 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -12898.05 -12898.05 -12967.977 -12967.977 270.62235 270.62235 29475.415 29475.415 -1579.2696 -1579.2696 88000 -12898.203 -12898.203 -12967.149 -12967.149 266.82941 266.82941 29475.317 29475.317 -1499.5673 -1499.5673 Loop time of 516.763 on 1 procs for 1000 steps with 2000 atoms Performance: 0.167 ns/day, 143.545 hours/ns, 1.935 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 516.56 | 516.56 | 516.56 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032572 | 0.032572 | 0.032572 | 0.0 | 0.01 Output | 7.3297e-05 | 7.3297e-05 | 7.3297e-05 | 0.0 | 0.00 Modify | 0.14608 | 0.14608 | 0.14608 | 0.0 | 0.03 Other | | 0.02039 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151564.0 ave 151564 max 151564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151564 Ave neighs/atom = 75.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.982726330463, Press = 0.251484970341011 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.68 ghost atom cutoff = 6.68 binsize = 3.34, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 6.68 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.518 | 4.518 | 4.518 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -12898.203 -12898.203 -12967.149 -12967.149 266.82941 266.82941 29475.317 29475.317 -1499.5673 -1499.5673 89000 -12897.9 -12897.9 -12970.269 -12970.269 280.0764 280.0764 29467.324 29467.324 -1037.5249 -1037.5249 Loop time of 529.719 on 1 procs for 1000 steps with 2000 atoms Performance: 0.163 ns/day, 147.144 hours/ns, 1.888 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 529.51 | 529.51 | 529.51 | 0.0 | 99.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033254 | 0.033254 | 0.033254 | 0.0 | 0.01 Output | 8.2097e-05 | 8.2097e-05 | 8.2097e-05 | 0.0 | 0.00 Modify | 0.15231 | 0.15231 | 0.15231 | 0.0 | 0.03 Other | | 0.02138 | | | 0.00 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 151654.0 ave 151654 max 151654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 151654 Ave neighs/atom = 75.827000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 29453.3246072711 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0