# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5150876045227046*${_u_distance} variable latticeconst_converted equal 3.5150876045227046*1 lattice diamond ${latticeconst_converted} lattice diamond 3.5150876045227 Lattice spacing in x,y,z = 3.5150876 3.5150876 3.5150876 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.150876 35.150876 35.150876) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (35.150876 35.150876 35.150876) create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim interactions C #=== BEGIN kim interactions ================================== pair_style kim ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) pair_coeff * * C #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43431.8630766958 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43431.8630766958/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43431.8630766958/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43431.8630766958/(1*1*${_u_distance}) variable V0_metal equal 43431.8630766958/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43431.8630766958*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43431.8630766958 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 0.01*${_u_time} variable Tdamp_converted equal 0.01*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 0.1*${_u_time} variable Pdamp_converted equal 0.1*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 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 1000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 1000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 1000 # 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 - 1.0" variable T_up equal "273.15 + 1.0" variable P_low equal "0.0 - 5.0" variable P_up equal "0.0 + 5.0" # 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 Project: doi: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_454320668790_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 16 16 16 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.894 | 7.894 | 7.894 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -61941.533 -61941.533 -62223.957 -62223.957 273.15 273.15 43431.863 43431.863 6945.474 6945.474 1000 -172278.57 -172278.57 -172553.59 -172553.59 265.98707 265.98707 173802.04 173802.04 312.04776 312.04776 Loop time of 22.3417 on 1 procs for 1000 steps with 8000 atoms Performance: 3.867 ns/day, 6.206 hours/ns, 44.759 timesteps/s, 358.074 katom-step/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 | 20.788 | 20.788 | 20.788 | 0.0 | 93.05 Neigh | 1.2317 | 1.2317 | 1.2317 | 0.0 | 5.51 Comm | 0.037428 | 0.037428 | 0.037428 | 0.0 | 0.17 Output | 0.00012953 | 0.00012953 | 0.00012953 | 0.0 | 0.00 Modify | 0.25711 | 0.25711 | 0.25711 | 0.0 | 1.15 Other | | 0.02698 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4491 ave 4491 max 4491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135938 ave 135938 max 135938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135938 Ave neighs/atom = 16.99225 Neighbor list builds = 103 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.083058248025, Press = 294.729497862851 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 25 25 25 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.654 | 6.654 | 6.654 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -172278.57 -172278.57 -172553.59 -172553.59 265.98707 265.98707 173802.04 173802.04 312.04776 312.04776 2000 -172904.11 -172904.11 -173175.48 -173175.48 262.45549 262.45549 225663.13 225663.13 -26.800244 -26.800244 Loop time of 5.49256 on 1 procs for 1000 steps with 8000 atoms Performance: 15.730 ns/day, 1.526 hours/ns, 182.064 timesteps/s, 1.457 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.4795 | 4.4795 | 4.4795 | 0.0 | 81.56 Neigh | 0.67286 | 0.67286 | 0.67286 | 0.0 | 12.25 Comm | 0.026822 | 0.026822 | 0.026822 | 0.0 | 0.49 Output | 8.4689e-05 | 8.4689e-05 | 8.4689e-05 | 0.0 | 0.00 Modify | 0.28829 | 0.28829 | 0.28829 | 0.0 | 5.25 Other | | 0.02504 | | | 0.46 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4034 ave 4034 max 4034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 104338 ave 104338 max 104338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 104338 Ave neighs/atom = 13.04225 Neighbor list builds = 76 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.379402107986, Press = 204.162862586541 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.685 | 6.685 | 6.685 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -172904.11 -172904.11 -173175.48 -173175.48 262.45549 262.45549 225663.13 225663.13 -26.800244 -26.800244 3000 -173107.97 -173107.97 -173393.22 -173393.22 275.87765 275.87765 282951.3 282951.3 -40.254244 -40.254244 Loop time of 4.91076 on 1 procs for 1000 steps with 8000 atoms Performance: 17.594 ns/day, 1.364 hours/ns, 203.634 timesteps/s, 1.629 Matom-step/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.9648 | 3.9648 | 3.9648 | 0.0 | 80.74 Neigh | 0.60733 | 0.60733 | 0.60733 | 0.0 | 12.37 Comm | 0.024087 | 0.024087 | 0.024087 | 0.0 | 0.49 Output | 6.1565e-05 | 6.1565e-05 | 6.1565e-05 | 0.0 | 0.00 Modify | 0.29181 | 0.29181 | 0.29181 | 0.0 | 5.94 Other | | 0.02268 | | | 0.46 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3704 ave 3704 max 3704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81484 ave 81484 max 81484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81484 Ave neighs/atom = 10.1855 Neighbor list builds = 75 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.683746363915, Press = 152.887108803399 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.327 | 6.327 | 6.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -173107.97 -173107.97 -173393.22 -173393.22 275.87765 275.87765 282951.3 282951.3 -40.254244 -40.254244 4000 -173209.24 -173209.24 -173479.98 -173479.98 261.85052 261.85052 337194.14 337194.14 -69.770381 -69.770381 Loop time of 4.4813 on 1 procs for 1000 steps with 8000 atoms Performance: 19.280 ns/day, 1.245 hours/ns, 223.150 timesteps/s, 1.785 Matom-step/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5907 | 3.5907 | 3.5907 | 0.0 | 80.13 Neigh | 0.52463 | 0.52463 | 0.52463 | 0.0 | 11.71 Comm | 0.032031 | 0.032031 | 0.032031 | 0.0 | 0.71 Output | 0.00011667 | 0.00011667 | 0.00011667 | 0.0 | 0.00 Modify | 0.30671 | 0.30671 | 0.30671 | 0.0 | 6.84 Other | | 0.02716 | | | 0.61 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3484 ave 3484 max 3484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66242 ave 66242 max 66242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66242 Ave neighs/atom = 8.28025 Neighbor list builds = 78 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.90073809633, Press = 121.837864064234 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 32 32 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -173209.24 -173209.24 -173479.98 -173479.98 261.85052 261.85052 337194.14 337194.14 -69.770381 -69.770381 5000 -173348.67 -173348.67 -173638.03 -173638.03 279.8611 279.8611 392740.48 392740.48 -108.87492 -108.87492 Loop time of 3.67946 on 1 procs for 1000 steps with 8000 atoms Performance: 23.482 ns/day, 1.022 hours/ns, 271.779 timesteps/s, 2.174 Matom-step/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.944 | 2.944 | 2.944 | 0.0 | 80.01 Neigh | 0.42301 | 0.42301 | 0.42301 | 0.0 | 11.50 Comm | 0.02735 | 0.02735 | 0.02735 | 0.0 | 0.74 Output | 7.4049e-05 | 7.4049e-05 | 7.4049e-05 | 0.0 | 0.00 Modify | 0.26494 | 0.26494 | 0.26494 | 0.0 | 7.20 Other | | 0.02006 | | | 0.55 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 54276 ave 54276 max 54276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 54276 Ave neighs/atom = 6.7845 Neighbor list builds = 76 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.534303834098, Press = 100.294907805306 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 33 33 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.37 | 6.37 | 6.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -173348.67 -173348.67 -173638.03 -173638.03 279.8611 279.8611 392740.48 392740.48 -108.87492 -108.87492 6000 -173485.49 -173485.49 -173782.71 -173782.71 287.45967 287.45967 468829.55 468829.55 -26.37247 -26.37247 Loop time of 4.1415 on 1 procs for 1000 steps with 8000 atoms Performance: 20.862 ns/day, 1.150 hours/ns, 241.459 timesteps/s, 1.932 Matom-step/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2436 | 3.2436 | 3.2436 | 0.0 | 78.32 Neigh | 0.52192 | 0.52192 | 0.52192 | 0.0 | 12.60 Comm | 0.026716 | 0.026716 | 0.026716 | 0.0 | 0.65 Output | 5.9021e-05 | 5.9021e-05 | 5.9021e-05 | 0.0 | 0.00 Modify | 0.32476 | 0.32476 | 0.32476 | 0.0 | 7.84 Other | | 0.02449 | | | 0.59 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3089 ave 3089 max 3089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41944 ave 41944 max 41944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41944 Ave neighs/atom = 5.243 Neighbor list builds = 86 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.937517964252, Press = 88.334707379153 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 35 35 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.403 | 6.403 | 6.403 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -173485.49 -173485.49 -173782.71 -173782.71 287.45967 287.45967 468829.55 468829.55 -26.37247 -26.37247 7000 -173528.41 -173528.41 -173812.06 -173812.06 274.33444 274.33444 565975.25 565975.25 -247.14221 -247.14221 Loop time of 3.24691 on 1 procs for 1000 steps with 8000 atoms Performance: 26.610 ns/day, 0.902 hours/ns, 307.985 timesteps/s, 2.464 Matom-step/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.493 | 2.493 | 2.493 | 0.0 | 76.78 Neigh | 0.43359 | 0.43359 | 0.43359 | 0.0 | 13.35 Comm | 0.027224 | 0.027224 | 0.027224 | 0.0 | 0.84 Output | 7.8908e-05 | 7.8908e-05 | 7.8908e-05 | 0.0 | 0.00 Modify | 0.27262 | 0.27262 | 0.27262 | 0.0 | 8.40 Other | | 0.02043 | | | 0.63 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2896 ave 2896 max 2896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31276 ave 31276 max 31276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31276 Ave neighs/atom = 3.9095 Neighbor list builds = 92 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.917791104047, Press = 78.745962671374 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 37 37 37 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -173528.41 -173528.41 -173812.06 -173812.06 274.33444 274.33444 565975.25 565975.25 -247.14221 -247.14221 8000 -173545.4 -173545.4 -173846.92 -173846.92 291.6197 291.6197 632737.96 632737.96 170.50055 170.50055 Loop time of 3.19319 on 1 procs for 1000 steps with 8000 atoms Performance: 27.058 ns/day, 0.887 hours/ns, 313.166 timesteps/s, 2.505 Matom-step/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4909 | 2.4909 | 2.4909 | 0.0 | 78.01 Neigh | 0.38514 | 0.38514 | 0.38514 | 0.0 | 12.06 Comm | 0.02562 | 0.02562 | 0.02562 | 0.0 | 0.80 Output | 7.5421e-05 | 7.5421e-05 | 7.5421e-05 | 0.0 | 0.00 Modify | 0.27158 | 0.27158 | 0.27158 | 0.0 | 8.51 Other | | 0.01984 | | | 0.62 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2811 ave 2811 max 2811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26700 ave 26700 max 26700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26700 Ave neighs/atom = 3.3375 Neighbor list builds = 78 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.339540764716, Press = 70.3124410358957 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 39 39 39 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.482 | 6.482 | 6.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -173545.4 -173545.4 -173846.92 -173846.92 291.6197 291.6197 632737.96 632737.96 170.50055 170.50055 9000 -173558.2 -173558.2 -173847.02 -173847.02 279.3364 279.3364 659521.09 659521.09 228.61148 228.61148 Loop time of 3.01819 on 1 procs for 1000 steps with 8000 atoms Performance: 28.626 ns/day, 0.838 hours/ns, 331.324 timesteps/s, 2.651 Matom-step/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3721 | 2.3721 | 2.3721 | 0.0 | 78.59 Neigh | 0.30363 | 0.30363 | 0.30363 | 0.0 | 10.06 Comm | 0.018887 | 0.018887 | 0.018887 | 0.0 | 0.63 Output | 8.0311e-05 | 8.0311e-05 | 8.0311e-05 | 0.0 | 0.00 Modify | 0.29959 | 0.29959 | 0.29959 | 0.0 | 9.93 Other | | 0.02391 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2786 ave 2786 max 2786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25762 ave 25762 max 25762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25762 Ave neighs/atom = 3.22025 Neighbor list builds = 72 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.422900438027, Press = 62.4533942462291 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 39 39 39 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.482 | 6.482 | 6.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -173558.2 -173558.2 -173847.02 -173847.02 279.3364 279.3364 659521.09 659521.09 228.61148 228.61148 10000 -173587.57 -173587.57 -173857.28 -173857.28 260.85339 260.85339 691093 691093 -328.59051 -328.59051 Loop time of 3.24874 on 1 procs for 1000 steps with 8000 atoms Performance: 26.595 ns/day, 0.902 hours/ns, 307.812 timesteps/s, 2.462 Matom-step/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5924 | 2.5924 | 2.5924 | 0.0 | 79.80 Neigh | 0.31708 | 0.31708 | 0.31708 | 0.0 | 9.76 Comm | 0.028808 | 0.028808 | 0.028808 | 0.0 | 0.89 Output | 6.0523e-05 | 6.0523e-05 | 6.0523e-05 | 0.0 | 0.00 Modify | 0.29059 | 0.29059 | 0.29059 | 0.0 | 8.94 Other | | 0.01978 | | | 0.61 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2723 ave 2723 max 2723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24610 ave 24610 max 24610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24610 Ave neighs/atom = 3.07625 Neighbor list builds = 73 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.7156857323, Press = 55.4164056071716 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 40 40 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.504 | 6.504 | 6.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -173587.57 -173587.57 -173857.28 -173857.28 260.85339 260.85339 691093 691093 -328.59051 -328.59051 11000 -173575.77 -173575.77 -173865.36 -173865.36 280.0841 280.0841 806448.69 806448.69 51.872934 51.872934 Loop time of 2.66049 on 1 procs for 1000 steps with 8000 atoms Performance: 32.475 ns/day, 0.739 hours/ns, 375.871 timesteps/s, 3.007 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0847 | 2.0847 | 2.0847 | 0.0 | 78.36 Neigh | 0.29039 | 0.29039 | 0.29039 | 0.0 | 10.92 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 0.74 Output | 6.3279e-05 | 6.3279e-05 | 6.3279e-05 | 0.0 | 0.00 Modify | 0.24556 | 0.24556 | 0.24556 | 0.0 | 9.23 Other | | 0.02007 | | | 0.75 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2576 ave 2576 max 2576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20802 ave 20802 max 20802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20802 Ave neighs/atom = 2.60025 Neighbor list builds = 83 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.793067521566, Press = 51.4635982163245 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 42 42 42 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.551 | 6.551 | 6.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -173575.77 -173575.77 -173865.36 -173865.36 280.0841 280.0841 806448.69 806448.69 51.872934 51.872934 12000 -173695.85 -173695.85 -173972.41 -173972.41 267.47392 267.47392 944561.41 944561.41 187.78942 187.78942 Loop time of 3.21564 on 1 procs for 1000 steps with 8000 atoms Performance: 26.869 ns/day, 0.893 hours/ns, 310.980 timesteps/s, 2.488 Matom-step/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4994 | 2.4994 | 2.4994 | 0.0 | 77.73 Neigh | 0.35168 | 0.35168 | 0.35168 | 0.0 | 10.94 Comm | 0.018617 | 0.018617 | 0.018617 | 0.0 | 0.58 Output | 5.9341e-05 | 5.9341e-05 | 5.9341e-05 | 0.0 | 0.00 Modify | 0.32596 | 0.32596 | 0.32596 | 0.0 | 10.14 Other | | 0.01994 | | | 0.62 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2390 ave 2390 max 2390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18364 ave 18364 max 18364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18364 Ave neighs/atom = 2.2955 Neighbor list builds = 85 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.804085454694, Press = 47.6616083754002 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 44 44 44 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.602 | 6.602 | 6.602 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -173695.85 -173695.85 -173972.41 -173972.41 267.47392 267.47392 944561.41 944561.41 187.78942 187.78942 13000 -173719.33 -173719.33 -174000.39 -174000.39 271.8244 271.8244 1073429.4 1073429.4 -128.56302 -128.56302 Loop time of 2.76207 on 1 procs for 1000 steps with 8000 atoms Performance: 31.281 ns/day, 0.767 hours/ns, 362.047 timesteps/s, 2.896 Matom-step/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1284 | 2.1284 | 2.1284 | 0.0 | 77.06 Neigh | 0.32271 | 0.32271 | 0.32271 | 0.0 | 11.68 Comm | 0.018237 | 0.018237 | 0.018237 | 0.0 | 0.66 Output | 7.6905e-05 | 7.6905e-05 | 7.6905e-05 | 0.0 | 0.00 Modify | 0.27256 | 0.27256 | 0.27256 | 0.0 | 9.87 Other | | 0.02012 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2295 ave 2295 max 2295 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16874 ave 16874 max 16874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16874 Ave neighs/atom = 2.10925 Neighbor list builds = 91 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.673877890888, Press = 44.5243271294627 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 46 46 46 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -173719.33 -173719.33 -174000.39 -174000.39 271.8244 271.8244 1073429.4 1073429.4 -128.56302 -128.56302 14000 -174110.93 -174110.93 -174375.46 -174375.46 255.85019 255.85019 1341774.9 1341774.9 33.656862 33.656862 Loop time of 2.43349 on 1 procs for 1000 steps with 8000 atoms Performance: 35.505 ns/day, 0.676 hours/ns, 410.932 timesteps/s, 3.287 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8464 | 1.8464 | 1.8464 | 0.0 | 75.87 Neigh | 0.29621 | 0.29621 | 0.29621 | 0.0 | 12.17 Comm | 0.018779 | 0.018779 | 0.018779 | 0.0 | 0.77 Output | 7.0081e-05 | 7.0081e-05 | 7.0081e-05 | 0.0 | 0.00 Modify | 0.25125 | 0.25125 | 0.25125 | 0.0 | 10.32 Other | | 0.02082 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2125 ave 2125 max 2125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14582 ave 14582 max 14582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14582 Ave neighs/atom = 1.82275 Neighbor list builds = 102 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.803340383558, Press = 42.4121526329156 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 50 50 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -174110.93 -174110.93 -174375.46 -174375.46 255.85019 255.85019 1341774.9 1341774.9 33.656862 33.656862 15000 -174084.55 -174084.55 -174366.29 -174366.29 272.48074 272.48074 1603130.8 1603130.8 8.7670663 8.7670663 Loop time of 2.24731 on 1 procs for 1000 steps with 8000 atoms Performance: 38.446 ns/day, 0.624 hours/ns, 444.976 timesteps/s, 3.560 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7066 | 1.7066 | 1.7066 | 0.0 | 75.94 Neigh | 0.25805 | 0.25805 | 0.25805 | 0.0 | 11.48 Comm | 0.017195 | 0.017195 | 0.017195 | 0.0 | 0.77 Output | 5.7498e-05 | 5.7498e-05 | 5.7498e-05 | 0.0 | 0.00 Modify | 0.24504 | 0.24504 | 0.24504 | 0.0 | 10.90 Other | | 0.0204 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2016 ave 2016 max 2016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13416 ave 13416 max 13416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13416 Ave neighs/atom = 1.677 Neighbor list builds = 94 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.506153232843, Press = 40.4500076329713 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 53 53 53 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.895 | 6.895 | 6.895 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -174084.55 -174084.55 -174366.29 -174366.29 272.48074 272.48074 1603130.8 1603130.8 8.7670663 8.7670663 16000 -174067.68 -174067.68 -174356.57 -174356.57 279.40792 279.40792 1800596.6 1800596.6 68.538556 68.538556 Loop time of 2.21378 on 1 procs for 1000 steps with 8000 atoms Performance: 39.028 ns/day, 0.615 hours/ns, 451.715 timesteps/s, 3.614 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6866 | 1.6866 | 1.6866 | 0.0 | 76.19 Neigh | 0.24258 | 0.24258 | 0.24258 | 0.0 | 10.96 Comm | 0.016694 | 0.016694 | 0.016694 | 0.0 | 0.75 Output | 5.5705e-05 | 5.5705e-05 | 5.5705e-05 | 0.0 | 0.00 Modify | 0.24808 | 0.24808 | 0.24808 | 0.0 | 11.21 Other | | 0.0198 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1944 ave 1944 max 1944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12860 ave 12860 max 12860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12860 Ave neighs/atom = 1.6075 Neighbor list builds = 92 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.339667511772, Press = 38.0364863307197 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 55 55 55 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.974 | 6.974 | 6.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -174067.68 -174067.68 -174356.57 -174356.57 279.40792 279.40792 1800596.6 1800596.6 68.538556 68.538556 17000 -174065.79 -174065.79 -174339.02 -174339.02 264.25909 264.25909 2256235.2 2256235.2 16.011037 16.011037 Loop time of 2.20718 on 1 procs for 1000 steps with 8000 atoms Performance: 39.145 ns/day, 0.613 hours/ns, 453.067 timesteps/s, 3.625 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6639 | 1.6639 | 1.6639 | 0.0 | 75.39 Neigh | 0.26842 | 0.26842 | 0.26842 | 0.0 | 12.16 Comm | 0.017123 | 0.017123 | 0.017123 | 0.0 | 0.78 Output | 6.2858e-05 | 6.2858e-05 | 6.2858e-05 | 0.0 | 0.00 Modify | 0.23678 | 0.23678 | 0.23678 | 0.0 | 10.73 Other | | 0.02085 | | | 0.94 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1823 ave 1823 max 1823 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11834 ave 11834 max 11834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11834 Ave neighs/atom = 1.47925 Neighbor list builds = 103 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 278.145899591677, Press = 36.2885187747734 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 59 59 59 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.149 | 7.149 | 7.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -174065.79 -174065.79 -174339.02 -174339.02 264.25909 264.25909 2256235.2 2256235.2 16.011037 16.011037 18000 -174037.8 -174037.8 -174301.75 -174301.75 255.28564 255.28564 2731742.8 2731742.8 42.444437 42.444437 Loop time of 2.19059 on 1 procs for 1000 steps with 8000 atoms Performance: 39.441 ns/day, 0.608 hours/ns, 456.499 timesteps/s, 3.652 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6302 | 1.6302 | 1.6302 | 0.0 | 74.42 Neigh | 0.27846 | 0.27846 | 0.27846 | 0.0 | 12.71 Comm | 0.016926 | 0.016926 | 0.016926 | 0.0 | 0.77 Output | 6.5432e-05 | 6.5432e-05 | 6.5432e-05 | 0.0 | 0.00 Modify | 0.24407 | 0.24407 | 0.24407 | 0.0 | 11.14 Other | | 0.02089 | | | 0.95 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1701 ave 1701 max 1701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11228 ave 11228 max 11228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11228 Ave neighs/atom = 1.4035 Neighbor list builds = 111 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.999678961194, Press = 34.5483422321577 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 63 63 63 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.348 | 7.348 | 7.348 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -174037.8 -174037.8 -174301.75 -174301.75 255.28564 255.28564 2731742.8 2731742.8 42.444437 42.444437 19000 -173982.84 -173982.84 -174258.85 -174258.85 266.94653 266.94653 3563132.2 3563132.2 20.26324 20.26324 Loop time of 2.1713 on 1 procs for 1000 steps with 8000 atoms Performance: 39.792 ns/day, 0.603 hours/ns, 460.553 timesteps/s, 3.684 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6137 | 1.6137 | 1.6137 | 0.0 | 74.32 Neigh | 0.28138 | 0.28138 | 0.28138 | 0.0 | 12.96 Comm | 0.017005 | 0.017005 | 0.017005 | 0.0 | 0.78 Output | 6.1465e-05 | 6.1465e-05 | 6.1465e-05 | 0.0 | 0.00 Modify | 0.23816 | 0.23816 | 0.23816 | 0.0 | 10.97 Other | | 0.021 | | | 0.97 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1554 ave 1554 max 1554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10636 ave 10636 max 10636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10636 Ave neighs/atom = 1.3295 Neighbor list builds = 111 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.757058626503, Press = 33.174621110346 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 69 69 69 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.693 | 7.693 | 7.693 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -173982.84 -173982.84 -174258.85 -174258.85 266.94653 266.94653 3563132.2 3563132.2 20.26324 20.26324 20000 -173974.93 -173974.93 -174251.47 -174251.47 267.45525 267.45525 4185319.7 4185319.7 -9.4436227 -9.4436227 Loop time of 2.0849 on 1 procs for 1000 steps with 8000 atoms Performance: 41.441 ns/day, 0.579 hours/ns, 479.640 timesteps/s, 3.837 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5965 | 1.5965 | 1.5965 | 0.0 | 76.58 Neigh | 0.21821 | 0.21821 | 0.21821 | 0.0 | 10.47 Comm | 0.013587 | 0.013587 | 0.013587 | 0.0 | 0.65 Output | 0.00010397 | 0.00010397 | 0.00010397 | 0.0 | 0.00 Modify | 0.23696 | 0.23696 | 0.23696 | 0.0 | 11.37 Other | | 0.01952 | | | 0.94 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1474 ave 1474 max 1474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10484 ave 10484 max 10484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10484 Ave neighs/atom = 1.3105 Neighbor list builds = 86 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.574409814979, Press = 31.6167028625956 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 72 72 72 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.888 | 7.888 | 7.888 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -173974.93 -173974.93 -174251.47 -174251.47 267.45525 267.45525 4185319.7 4185319.7 -9.4436227 -9.4436227 21000 -173981.76 -173981.76 -174261.32 -174261.32 270.38716 270.38716 4597241 4597241 22.955959 22.955959 Loop time of 2.07845 on 1 procs for 1000 steps with 8000 atoms Performance: 41.569 ns/day, 0.577 hours/ns, 481.128 timesteps/s, 3.849 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5931 | 1.5931 | 1.5931 | 0.0 | 76.65 Neigh | 0.20854 | 0.20854 | 0.20854 | 0.0 | 10.03 Comm | 0.014051 | 0.014051 | 0.014051 | 0.0 | 0.68 Output | 5.9211e-05 | 5.9211e-05 | 5.9211e-05 | 0.0 | 0.00 Modify | 0.2428 | 0.2428 | 0.2428 | 0.0 | 11.68 Other | | 0.01987 | | | 0.96 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1400 ave 1400 max 1400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10460 ave 10460 max 10460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10460 Ave neighs/atom = 1.3075 Neighbor list builds = 87 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.40607823951, Press = 30.0994426245408 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 75 75 75 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.099 | 8.099 | 8.099 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -173981.76 -173981.76 -174261.32 -174261.32 270.38716 270.38716 4597241 4597241 22.955959 22.955959 22000 -173978.17 -173978.17 -174278.19 -174278.19 290.1704 290.1704 5277971.2 5277971.2 -3.6537674 -3.6537674 Loop time of 2.13898 on 1 procs for 1000 steps with 8000 atoms Performance: 40.393 ns/day, 0.594 hours/ns, 467.513 timesteps/s, 3.740 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5908 | 1.5908 | 1.5908 | 0.0 | 74.37 Neigh | 0.27604 | 0.27604 | 0.27604 | 0.0 | 12.91 Comm | 0.014574 | 0.014574 | 0.014574 | 0.0 | 0.68 Output | 5.5373e-05 | 5.5373e-05 | 5.5373e-05 | 0.0 | 0.00 Modify | 0.23675 | 0.23675 | 0.23675 | 0.0 | 11.07 Other | | 0.02071 | | | 0.97 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1339 ave 1339 max 1339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10322 ave 10322 max 10322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10322 Ave neighs/atom = 1.29025 Neighbor list builds = 104 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.260019046222, Press = 28.7034307519792 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 78 78 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.327 | 8.327 | 8.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -173978.17 -173978.17 -174278.19 -174278.19 290.1704 290.1704 5277971.2 5277971.2 -3.6537674 -3.6537674 23000 -173926.77 -173926.77 -174211.72 -174211.72 275.58978 275.58978 6194123.3 6194123.3 -16.249859 -16.249859 Loop time of 2.15722 on 1 procs for 1000 steps with 8000 atoms Performance: 40.052 ns/day, 0.599 hours/ns, 463.559 timesteps/s, 3.708 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5915 | 1.5915 | 1.5915 | 0.0 | 73.78 Neigh | 0.28117 | 0.28117 | 0.28117 | 0.0 | 13.03 Comm | 0.014603 | 0.014603 | 0.014603 | 0.0 | 0.68 Output | 6.0003e-05 | 6.0003e-05 | 6.0003e-05 | 0.0 | 0.00 Modify | 0.2498 | 0.2498 | 0.2498 | 0.0 | 11.58 Other | | 0.02008 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1274 ave 1274 max 1274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10188 ave 10188 max 10188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10188 Ave neighs/atom = 1.2735 Neighbor list builds = 103 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.140064488882, Press = 27.4323214296986 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 82 82 82 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -173926.77 -173926.77 -174211.72 -174211.72 275.58978 275.58978 6194123.3 6194123.3 -16.249859 -16.249859 24000 -174029.09 -174029.09 -174315.75 -174315.75 277.2454 277.2454 7608111.7 7608111.7 52.543815 52.543815 Loop time of 2.15468 on 1 procs for 1000 steps with 8000 atoms Performance: 40.099 ns/day, 0.599 hours/ns, 464.106 timesteps/s, 3.713 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5662 | 1.5662 | 1.5662 | 0.0 | 72.69 Neigh | 0.30427 | 0.30427 | 0.30427 | 0.0 | 14.12 Comm | 0.014631 | 0.014631 | 0.014631 | 0.0 | 0.68 Output | 5.9502e-05 | 5.9502e-05 | 5.9502e-05 | 0.0 | 0.00 Modify | 0.24868 | 0.24868 | 0.24868 | 0.0 | 11.54 Other | | 0.02089 | | | 0.97 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1189 ave 1189 max 1189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10002 ave 10002 max 10002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10002 Ave neighs/atom = 1.25025 Neighbor list builds = 118 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 277.020767667792, Press = 26.3439261587682 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 88 88 88 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.213 | 9.213 | 9.213 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -174029.09 -174029.09 -174315.75 -174315.75 277.2454 277.2454 7608111.7 7608111.7 52.543815 52.543815 25000 -174015.36 -174015.36 -174282.31 -174282.31 258.18368 258.18368 8975740.4 8975740.4 42.825694 42.825694 Loop time of 2.14552 on 1 procs for 1000 steps with 8000 atoms Performance: 40.270 ns/day, 0.596 hours/ns, 466.088 timesteps/s, 3.729 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5548 | 1.5548 | 1.5548 | 0.0 | 72.47 Neigh | 0.30965 | 0.30965 | 0.30965 | 0.0 | 14.43 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 0.64 Output | 5.89e-05 | 5.89e-05 | 5.89e-05 | 0.0 | 0.00 Modify | 0.24646 | 0.24646 | 0.24646 | 0.0 | 11.49 Other | | 0.02069 | | | 0.96 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1109 ave 1109 max 1109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9900 ave 9900 max 9900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9900 Ave neighs/atom = 1.2375 Neighbor list builds = 114 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.875846729481, Press = 25.3261205095429 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 93 93 93 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -174015.36 -174015.36 -174282.31 -174282.31 258.18368 258.18368 8975740.4 8975740.4 42.825694 42.825694 26000 -174019.84 -174019.84 -174287.69 -174287.69 259.05784 259.05784 9927551.8 9927551.8 1.2818917 1.2818917 Loop time of 2.08381 on 1 procs for 1000 steps with 8000 atoms Performance: 41.462 ns/day, 0.579 hours/ns, 479.890 timesteps/s, 3.839 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5525 | 1.5525 | 1.5525 | 0.0 | 74.50 Neigh | 0.24936 | 0.24936 | 0.24936 | 0.0 | 11.97 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 0.57 Output | 5.7327e-05 | 5.7327e-05 | 5.7327e-05 | 0.0 | 0.00 Modify | 0.25003 | 0.25003 | 0.25003 | 0.0 | 12.00 Other | | 0.01998 | | | 0.96 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1057 ave 1057 max 1057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9906 ave 9906 max 9906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9906 Ave neighs/atom = 1.23825 Neighbor list builds = 93 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.753201370207, Press = 24.3418195282368 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 96 96 96 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.07 | 10.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -174019.84 -174019.84 -174287.69 -174287.69 259.05784 259.05784 9927551.8 9927551.8 1.2818917 1.2818917 27000 -174031.02 -174031.02 -174302.52 -174302.52 262.58632 262.58632 10942323 10942323 26.542806 26.542806 Loop time of 2.15327 on 1 procs for 1000 steps with 8000 atoms Performance: 40.125 ns/day, 0.598 hours/ns, 464.410 timesteps/s, 3.715 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5551 | 1.5551 | 1.5551 | 0.0 | 72.22 Neigh | 0.31754 | 0.31754 | 0.31754 | 0.0 | 14.75 Comm | 0.012645 | 0.012645 | 0.012645 | 0.0 | 0.59 Output | 5.8881e-05 | 5.8881e-05 | 5.8881e-05 | 0.0 | 0.00 Modify | 0.24804 | 0.24804 | 0.24804 | 0.0 | 11.52 Other | | 0.01993 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1019 ave 1019 max 1019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9860 Ave neighs/atom = 1.2325 Neighbor list builds = 108 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.587602484136, Press = 23.4284936611941 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 100 100 100 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -174031.02 -174031.02 -174302.52 -174302.52 262.58632 262.58632 10942323 10942323 26.542806 26.542806 28000 -174028.46 -174028.46 -174297.77 -174297.77 260.4646 260.4646 11528662 11528662 6.1602926 6.1602926 Loop time of 2.11276 on 1 procs for 1000 steps with 8000 atoms Performance: 40.894 ns/day, 0.587 hours/ns, 473.314 timesteps/s, 3.787 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5513 | 1.5513 | 1.5513 | 0.0 | 73.43 Neigh | 0.28002 | 0.28002 | 0.28002 | 0.0 | 13.25 Comm | 0.011904 | 0.011904 | 0.011904 | 0.0 | 0.56 Output | 7.2385e-05 | 7.2385e-05 | 7.2385e-05 | 0.0 | 0.00 Modify | 0.24967 | 0.24967 | 0.24967 | 0.0 | 11.82 Other | | 0.01976 | | | 0.94 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9846 ave 9846 max 9846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9846 Ave neighs/atom = 1.23075 Neighbor list builds = 95 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.498093882839, Press = 22.5592684153275 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 101 101 101 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.69 | 10.69 | 10.69 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -174028.46 -174028.46 -174297.77 -174297.77 260.4646 260.4646 11528662 11528662 6.1602926 6.1602926 29000 -174035.27 -174035.27 -174304.28 -174304.28 260.18146 260.18146 10814354 10814354 -20.997797 -20.997797 Loop time of 2.07063 on 1 procs for 1000 steps with 8000 atoms Performance: 41.726 ns/day, 0.575 hours/ns, 482.946 timesteps/s, 3.864 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 74.94 Neigh | 0.23896 | 0.23896 | 0.23896 | 0.0 | 11.54 Comm | 0.010935 | 0.010935 | 0.010935 | 0.0 | 0.53 Output | 7.1815e-05 | 7.1815e-05 | 7.1815e-05 | 0.0 | 0.00 Modify | 0.24897 | 0.24897 | 0.24897 | 0.0 | 12.02 Other | | 0.01987 | | | 0.96 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1017 ave 1017 max 1017 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9908 ave 9908 max 9908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9908 Ave neighs/atom = 1.2385 Neighbor list builds = 84 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.403765991038, Press = 21.7459982156189 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 99 99 99 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -174035.27 -174035.27 -174304.28 -174304.28 260.18146 260.18146 10814354 10814354 -20.997797 -20.997797 30000 -174123.17 -174123.17 -174403.92 -174403.92 271.52955 271.52955 11161300 11161300 7.4257419 7.4257419 Loop time of 2.14636 on 1 procs for 1000 steps with 8000 atoms Performance: 40.254 ns/day, 0.596 hours/ns, 465.906 timesteps/s, 3.727 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5511 | 1.5511 | 1.5511 | 0.0 | 72.27 Neigh | 0.31323 | 0.31323 | 0.31323 | 0.0 | 14.59 Comm | 0.012212 | 0.012212 | 0.012212 | 0.0 | 0.57 Output | 6.3089e-05 | 6.3089e-05 | 6.3089e-05 | 0.0 | 0.00 Modify | 0.24945 | 0.24945 | 0.24945 | 0.0 | 11.62 Other | | 0.02032 | | | 0.95 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1013 ave 1013 max 1013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9836 ave 9836 max 9836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9836 Ave neighs/atom = 1.2295 Neighbor list builds = 101 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.343615626643, Press = 21.0095462187089 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 100 100 100 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -174123.17 -174123.17 -174403.92 -174403.92 271.52955 271.52955 11161300 11161300 7.4257419 7.4257419 31000 -174094.19 -174094.19 -174362.37 -174362.37 259.3763 259.3763 14115232 14115232 -4.9024417 -4.9024417 Loop time of 2.38712 on 1 procs for 1000 steps with 8000 atoms Performance: 36.194 ns/day, 0.663 hours/ns, 418.914 timesteps/s, 3.351 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5328 | 1.5328 | 1.5328 | 0.0 | 64.21 Neigh | 0.56361 | 0.56361 | 0.56361 | 0.0 | 23.61 Comm | 0.015234 | 0.015234 | 0.015234 | 0.0 | 0.64 Output | 5.878e-05 | 5.878e-05 | 5.878e-05 | 0.0 | 0.00 Modify | 0.25281 | 0.25281 | 0.25281 | 0.0 | 10.59 Other | | 0.02265 | | | 0.95 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 927 ave 927 max 927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9698 ave 9698 max 9698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9698 Ave neighs/atom = 1.21225 Neighbor list builds = 142 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.260019197761, Press = 20.368560522428 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 108 108 108 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.65 | 11.65 | 11.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -174094.19 -174094.19 -174362.37 -174362.37 259.3763 259.3763 14115232 14115232 -4.9024417 -4.9024417 32000 -174095.67 -174095.67 -174360.02 -174360.02 255.66106 255.66106 17479932 17479932 3.5335312 3.5335312 Loop time of 2.2709 on 1 procs for 1000 steps with 8000 atoms Performance: 38.047 ns/day, 0.631 hours/ns, 440.354 timesteps/s, 3.523 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.531 | 1.531 | 1.531 | 0.0 | 67.42 Neigh | 0.45439 | 0.45439 | 0.45439 | 0.0 | 20.01 Comm | 0.013109 | 0.013109 | 0.013109 | 0.0 | 0.58 Output | 7.5582e-05 | 7.5582e-05 | 7.5582e-05 | 0.0 | 0.00 Modify | 0.25125 | 0.25125 | 0.25125 | 0.0 | 11.06 Other | | 0.02111 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 847 ave 847 max 847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9630 ave 9630 max 9630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9630 Ave neighs/atom = 1.20375 Neighbor list builds = 127 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.169781131217, Press = 19.7556140360748 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 116 116 116 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.9 | 12.9 | 12.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -174095.67 -174095.67 -174360.02 -174360.02 255.66106 255.66106 17479932 17479932 3.5335312 3.5335312 33000 -174089.63 -174089.63 -174372.22 -174372.22 273.31157 273.31157 21293224 21293224 5.5687569 5.5687569 Loop time of 2.49686 on 1 procs for 1000 steps with 8000 atoms Performance: 34.603 ns/day, 0.694 hours/ns, 400.503 timesteps/s, 3.204 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6702 | 1.6702 | 1.6702 | 0.0 | 66.89 Neigh | 0.52057 | 0.52057 | 0.52057 | 0.0 | 20.85 Comm | 0.01354 | 0.01354 | 0.01354 | 0.0 | 0.54 Output | 8.0942e-05 | 8.0942e-05 | 8.0942e-05 | 0.0 | 0.00 Modify | 0.27062 | 0.27062 | 0.27062 | 0.0 | 10.84 Other | | 0.02185 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 785 ave 785 max 785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9596 ave 9596 max 9596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9596 Ave neighs/atom = 1.1995 Neighbor list builds = 125 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.083283563672, Press = 19.1628340920389 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 124 124 124 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.33 | 14.33 | 14.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -174089.63 -174089.63 -174372.22 -174372.22 273.31157 273.31157 21293224 21293224 5.5687569 5.5687569 34000 -174088.01 -174088.01 -174352.64 -174352.64 255.94281 255.94281 25145470 25145470 1.4960387 1.4960387 Loop time of 2.38267 on 1 procs for 1000 steps with 8000 atoms Performance: 36.262 ns/day, 0.662 hours/ns, 419.698 timesteps/s, 3.358 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5774 | 1.5774 | 1.5774 | 0.0 | 66.20 Neigh | 0.51549 | 0.51549 | 0.51549 | 0.0 | 21.63 Comm | 0.011703 | 0.011703 | 0.011703 | 0.0 | 0.49 Output | 7.2326e-05 | 7.2326e-05 | 7.2326e-05 | 0.0 | 0.00 Modify | 0.25763 | 0.25763 | 0.25763 | 0.0 | 10.81 Other | | 0.02037 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 741 ave 741 max 741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9596 ave 9596 max 9596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9596 Ave neighs/atom = 1.1995 Neighbor list builds = 110 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 276.007165971983, Press = 18.5949375999699 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 131 131 131 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.74 | 15.74 | 15.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -174088.01 -174088.01 -174352.64 -174352.64 255.94281 255.94281 25145470 25145470 1.4960387 1.4960387 35000 -174097.1 -174097.1 -174370.77 -174370.77 264.68332 264.68332 29192992 29192992 0.73737701 0.73737701 Loop time of 2.71605 on 1 procs for 1000 steps with 8000 atoms Performance: 31.811 ns/day, 0.754 hours/ns, 368.182 timesteps/s, 2.945 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7917 | 1.7917 | 1.7917 | 0.0 | 65.97 Neigh | 0.59521 | 0.59521 | 0.59521 | 0.0 | 21.91 Comm | 0.011913 | 0.011913 | 0.011913 | 0.0 | 0.44 Output | 7.6523e-05 | 7.6523e-05 | 7.6523e-05 | 0.0 | 0.00 Modify | 0.2947 | 0.2947 | 0.2947 | 0.0 | 10.85 Other | | 0.0225 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 720 ave 720 max 720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9536 ave 9536 max 9536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9536 Ave neighs/atom = 1.192 Neighbor list builds = 96 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.923882862056, Press = 18.0559614158315 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 138 138 138 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.3 | 17.3 | 17.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -174097.1 -174097.1 -174370.77 -174370.77 264.68332 264.68332 29192992 29192992 0.73737701 0.73737701 36000 -174096.61 -174096.61 -174376.93 -174376.93 271.11278 271.11278 31670127 31670127 -0.60062279 -0.60062279 Loop time of 2.46214 on 1 procs for 1000 steps with 8000 atoms Performance: 35.091 ns/day, 0.684 hours/ns, 406.150 timesteps/s, 3.249 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6499 | 1.6499 | 1.6499 | 0.0 | 67.01 Neigh | 0.51199 | 0.51199 | 0.51199 | 0.0 | 20.79 Comm | 0.0099746 | 0.0099746 | 0.0099746 | 0.0 | 0.41 Output | 7.7615e-05 | 7.7615e-05 | 7.7615e-05 | 0.0 | 0.00 Modify | 0.26988 | 0.26988 | 0.26988 | 0.0 | 10.96 Other | | 0.02031 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9554 ave 9554 max 9554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9554 Ave neighs/atom = 1.19425 Neighbor list builds = 84 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.847049268832, Press = 17.5442524423395 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 142 142 142 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.26 | 18.26 | 18.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -174096.61 -174096.61 -174376.93 -174376.93 271.11278 271.11278 31670127 31670127 -0.60062279 -0.60062279 37000 -174099.77 -174099.77 -174377.24 -174377.24 268.36092 268.36092 34473629 34473629 0.9787063 0.9787063 Loop time of 2.63842 on 1 procs for 1000 steps with 8000 atoms Performance: 32.747 ns/day, 0.733 hours/ns, 379.014 timesteps/s, 3.032 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6888 | 1.6888 | 1.6888 | 0.0 | 64.01 Neigh | 0.63944 | 0.63944 | 0.63944 | 0.0 | 24.24 Comm | 0.010107 | 0.010107 | 0.010107 | 0.0 | 0.38 Output | 7.6784e-05 | 7.6784e-05 | 7.6784e-05 | 0.0 | 0.00 Modify | 0.27865 | 0.27865 | 0.27865 | 0.0 | 10.56 Other | | 0.02136 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 667 ave 667 max 667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9580 ave 9580 max 9580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9580 Ave neighs/atom = 1.1975 Neighbor list builds = 83 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.76885795148, Press = 17.0611850671906 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 146 146 146 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.27 | 19.27 | 19.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -174099.77 -174099.77 -174377.24 -174377.24 268.36092 268.36092 34473629 34473629 0.9787063 0.9787063 38000 -174096.62 -174096.62 -174371.62 -174371.62 265.97626 265.97626 39972174 39972174 2.4880358 2.4880358 Loop time of 2.3424 on 1 procs for 1000 steps with 8000 atoms Performance: 36.885 ns/day, 0.651 hours/ns, 426.913 timesteps/s, 3.415 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5238 | 1.5238 | 1.5238 | 0.0 | 65.05 Neigh | 0.54486 | 0.54486 | 0.54486 | 0.0 | 23.26 Comm | 0.0089169 | 0.0089169 | 0.0089169 | 0.0 | 0.38 Output | 7.46e-05 | 7.46e-05 | 7.46e-05 | 0.0 | 0.00 Modify | 0.24617 | 0.24617 | 0.24617 | 0.0 | 10.51 Other | | 0.01853 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 623 ave 623 max 623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9580 ave 9580 max 9580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9580 Ave neighs/atom = 1.1975 Neighbor list builds = 85 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.695801927391, Press = 16.6019537028567 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 153 153 153 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -174096.62 -174096.62 -174371.62 -174371.62 265.97626 265.97626 39972174 39972174 2.4880358 2.4880358 39000 -174090.3 -174090.3 -174386.69 -174386.69 286.65423 286.65423 38795136 38795136 -2.6968102 -2.6968102 Loop time of 2.5139 on 1 procs for 1000 steps with 8000 atoms Performance: 34.369 ns/day, 0.698 hours/ns, 397.788 timesteps/s, 3.182 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5214 | 1.5214 | 1.5214 | 0.0 | 60.52 Neigh | 0.71465 | 0.71465 | 0.71465 | 0.0 | 28.43 Comm | 0.0099276 | 0.0099276 | 0.0099276 | 0.0 | 0.39 Output | 6.0954e-05 | 6.0954e-05 | 6.0954e-05 | 0.0 | 0.00 Modify | 0.24811 | 0.24811 | 0.24811 | 0.0 | 9.87 Other | | 0.01971 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 630 ave 630 max 630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9584 ave 9584 max 9584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9584 Ave neighs/atom = 1.198 Neighbor list builds = 101 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.635414752103, Press = 16.1653349370198 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 151 151 151 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -174090.3 -174090.3 -174386.69 -174386.69 286.65423 286.65423 38795136 38795136 -2.6968102 -2.6968102 40000 -174079.29 -174079.29 -174360.88 -174360.88 272.34478 272.34478 34470778 34470778 -3.9220853 -3.9220853 Loop time of 2.617 on 1 procs for 1000 steps with 8000 atoms Performance: 33.015 ns/day, 0.727 hours/ns, 382.117 timesteps/s, 3.057 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5237 | 1.5237 | 1.5237 | 0.0 | 58.22 Neigh | 0.8145 | 0.8145 | 0.8145 | 0.0 | 31.12 Comm | 0.011158 | 0.011158 | 0.011158 | 0.0 | 0.43 Output | 5.8089e-05 | 5.8089e-05 | 5.8089e-05 | 0.0 | 0.00 Modify | 0.24633 | 0.24633 | 0.24633 | 0.0 | 9.41 Other | | 0.02126 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 671 ave 671 max 671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9596 ave 9596 max 9596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9596 Ave neighs/atom = 1.1995 Neighbor list builds = 114 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.577417240374, Press = 15.7506556208479 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 146 146 146 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.27 | 19.27 | 19.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -174079.29 -174079.29 -174360.88 -174360.88 272.34478 272.34478 34470778 34470778 -3.9220853 -3.9220853 41000 -174097.81 -174097.81 -174376.35 -174376.35 269.39451 269.39451 34753684 34753684 0.06585365 0.06585365 Loop time of 2.54306 on 1 procs for 1000 steps with 8000 atoms Performance: 33.975 ns/day, 0.706 hours/ns, 393.228 timesteps/s, 3.146 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5222 | 1.5222 | 1.5222 | 0.0 | 59.86 Neigh | 0.73778 | 0.73778 | 0.73778 | 0.0 | 29.01 Comm | 0.010046 | 0.010046 | 0.010046 | 0.0 | 0.40 Output | 5.6626e-05 | 5.6626e-05 | 5.6626e-05 | 0.0 | 0.00 Modify | 0.25128 | 0.25128 | 0.25128 | 0.0 | 9.88 Other | | 0.0217 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 676 ave 676 max 676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9578 ave 9578 max 9578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9578 Ave neighs/atom = 1.19725 Neighbor list builds = 94 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.515332497366, Press = 15.3584866014614 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 146 146 146 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.27 | 19.27 | 19.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -174097.81 -174097.81 -174376.35 -174376.35 269.39451 269.39451 34753684 34753684 0.06585365 0.06585365 42000 -174098.73 -174098.73 -174368.55 -174368.55 260.95113 260.95113 38381150 38381150 5.7614413 5.7614413 Loop time of 2.54246 on 1 procs for 1000 steps with 8000 atoms Performance: 33.983 ns/day, 0.706 hours/ns, 393.320 timesteps/s, 3.147 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5208 | 1.5208 | 1.5208 | 0.0 | 59.82 Neigh | 0.73877 | 0.73877 | 0.73877 | 0.0 | 29.06 Comm | 0.010004 | 0.010004 | 0.010004 | 0.0 | 0.39 Output | 5.6657e-05 | 5.6657e-05 | 5.6657e-05 | 0.0 | 0.00 Modify | 0.25099 | 0.25099 | 0.25099 | 0.0 | 9.87 Other | | 0.02179 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 642 ave 642 max 642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9570 ave 9570 max 9570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9570 Ave neighs/atom = 1.19625 Neighbor list builds = 94 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.459429451598, Press = 14.985191252397 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 151 151 151 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -174098.73 -174098.73 -174368.55 -174368.55 260.95113 260.95113 38381150 38381150 5.7614413 5.7614413 43000 -174101.98 -174101.98 -174380.83 -174380.83 269.68738 269.68738 42214867 42214867 -5.7255972 -5.7255972 Loop time of 2.55286 on 1 procs for 1000 steps with 8000 atoms Performance: 33.844 ns/day, 0.709 hours/ns, 391.718 timesteps/s, 3.134 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5226 | 1.5226 | 1.5226 | 0.0 | 59.64 Neigh | 0.7464 | 0.7464 | 0.7464 | 0.0 | 29.24 Comm | 0.009856 | 0.009856 | 0.009856 | 0.0 | 0.39 Output | 5.7778e-05 | 5.7778e-05 | 5.7778e-05 | 0.0 | 0.00 Modify | 0.25212 | 0.25212 | 0.25212 | 0.0 | 9.88 Other | | 0.02187 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 622 ave 622 max 622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9554 ave 9554 max 9554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9554 Ave neighs/atom = 1.19425 Neighbor list builds = 91 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.406561178659, Press = 14.6284316610153 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 156 156 156 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 22.06 | 22.06 | 22.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -174101.98 -174101.98 -174380.83 -174380.83 269.68738 269.68738 42214867 42214867 -5.7255972 -5.7255972 44000 -174107.88 -174107.88 -174376.15 -174376.15 259.45661 259.45661 42075059 42075059 4.1130219 4.1130219 Loop time of 2.44201 on 1 procs for 1000 steps with 8000 atoms Performance: 35.381 ns/day, 0.678 hours/ns, 409.499 timesteps/s, 3.276 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5184 | 1.5184 | 1.5184 | 0.0 | 62.18 Neigh | 0.64342 | 0.64342 | 0.64342 | 0.0 | 26.35 Comm | 0.0087288 | 0.0087288 | 0.0087288 | 0.0 | 0.36 Output | 5.7047e-05 | 5.7047e-05 | 5.7047e-05 | 0.0 | 0.00 Modify | 0.25002 | 0.25002 | 0.25002 | 0.0 | 10.24 Other | | 0.02139 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 619 ave 619 max 619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9572 ave 9572 max 9572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9572 Ave neighs/atom = 1.1965 Neighbor list builds = 80 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.357267264885, Press = 14.2899614380396 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 156 156 156 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 22.06 | 22.06 | 22.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -174107.88 -174107.88 -174376.15 -174376.15 259.45661 259.45661 42075059 42075059 4.1130219 4.1130219 45000 -174099.85 -174099.85 -174378.85 -174378.85 269.83216 269.83216 46306088 46306088 -0.28712829 -0.28712829 Loop time of 2.58663 on 1 procs for 1000 steps with 8000 atoms Performance: 33.403 ns/day, 0.719 hours/ns, 386.603 timesteps/s, 3.093 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5187 | 1.5187 | 1.5187 | 0.0 | 58.71 Neigh | 0.78619 | 0.78619 | 0.78619 | 0.0 | 30.39 Comm | 0.0095906 | 0.0095906 | 0.0095906 | 0.0 | 0.37 Output | 5.8509e-05 | 5.8509e-05 | 5.8509e-05 | 0.0 | 0.00 Modify | 0.25044 | 0.25044 | 0.25044 | 0.0 | 9.68 Other | | 0.02166 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 592 ave 592 max 592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9560 ave 9560 max 9560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9560 Ave neighs/atom = 1.195 Neighbor list builds = 93 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 46306087.8960475 A^3 has become larger than 43431863.0766958 A^3. Aborting calculation. Total wall time: 0:02:21