# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.400107890367508*${_u_distance} variable latticeconst_converted equal 6.400107890367508*1 lattice fcc ${latticeconst_converted} lattice fcc 6.40010789036751 Lattice spacing in x,y,z = 6.4001079 6.4001079 6.4001079 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (64.001079 64.001079 64.001079) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (64.001079 64.001079 64.001079) create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim interactions Ni #=== BEGIN kim interactions ================================== pair_style kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) pair_coeff * * Ni #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 262157.257791855 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 262157.257791855*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 262157.257791855 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 1.0" variable T_up equal "313.15 + 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_128037485276_003#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 = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 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) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16124.458 -16124.458 -16286.328 -16286.328 313.15 313.15 262157.26 262157.26 334312.98 334312.98 1000 -14483.918 -14483.918 -14646.04 -14646.04 313.63561 313.63561 790338.81 790338.81 478.87187 478.87187 Loop time of 2.76792 on 1 procs for 1000 steps with 4000 atoms Performance: 31.215 ns/day, 0.769 hours/ns, 361.282 timesteps/s, 1.445 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 | 2.3605 | 2.3605 | 2.3605 | 0.0 | 85.28 Neigh | 0.25929 | 0.25929 | 0.25929 | 0.0 | 9.37 Comm | 0.017853 | 0.017853 | 0.017853 | 0.0 | 0.64 Output | 8.2024e-05 | 8.2024e-05 | 8.2024e-05 | 0.0 | 0.00 Modify | 0.11954 | 0.11954 | 0.11954 | 0.0 | 4.32 Other | | 0.01064 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2911 ave 2911 max 2911 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: 62642 ave 62642 max 62642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 62642 Ave neighs/atom = 15.6605 Neighbor list builds = 46 Dangerous builds = 6 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.097879832663, Press = 500.134410394908 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.407 | 3.407 | 3.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14483.918 -14483.918 -14646.04 -14646.04 313.63561 313.63561 790338.81 790338.81 478.87187 478.87187 2000 -14465.359 -14465.359 -14623.857 -14623.857 306.62445 306.62445 1252933.3 1252933.3 196.35024 196.35024 Loop time of 1.76717 on 1 procs for 1000 steps with 4000 atoms Performance: 48.892 ns/day, 0.491 hours/ns, 565.876 timesteps/s, 2.264 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.486 | 1.486 | 1.486 | 0.0 | 84.09 Neigh | 0.13569 | 0.13569 | 0.13569 | 0.0 | 7.68 Comm | 0.01345 | 0.01345 | 0.01345 | 0.0 | 0.76 Output | 2.8784e-05 | 2.8784e-05 | 2.8784e-05 | 0.0 | 0.00 Modify | 0.12227 | 0.12227 | 0.12227 | 0.0 | 6.92 Other | | 0.009746 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2450 ave 2450 max 2450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 40468 ave 40468 max 40468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 40468 Ave neighs/atom = 10.117 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827882989945, Press = 330.271426023101 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 24 24 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.437 | 3.437 | 3.437 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14465.359 -14465.359 -14623.857 -14623.857 306.62445 306.62445 1252933.3 1252933.3 196.35024 196.35024 3000 -14448.854 -14448.854 -14611.952 -14611.952 315.52434 315.52434 1884956.4 1884956.4 116.52191 116.52191 Loop time of 1.32788 on 1 procs for 1000 steps with 4000 atoms Performance: 65.066 ns/day, 0.369 hours/ns, 753.079 timesteps/s, 3.012 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0809 | 1.0809 | 1.0809 | 0.0 | 81.40 Neigh | 0.10344 | 0.10344 | 0.10344 | 0.0 | 7.79 Comm | 0.011963 | 0.011963 | 0.011963 | 0.0 | 0.90 Output | 2.8593e-05 | 2.8593e-05 | 2.8593e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 9.19 Other | | 0.009553 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2110 ave 2110 max 2110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26922 ave 26922 max 26922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26922 Ave neighs/atom = 6.7305 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.898253987768, Press = 244.023606592801 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 27 27 27 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.466 | 3.466 | 3.466 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14448.854 -14448.854 -14611.952 -14611.952 315.52434 315.52434 1884956.4 1884956.4 116.52191 116.52191 4000 -14442.719 -14442.719 -14605.03 -14605.03 314.00146 314.00146 2805706.1 2805706.1 69.577143 69.577143 Loop time of 1.08339 on 1 procs for 1000 steps with 4000 atoms Performance: 79.749 ns/day, 0.301 hours/ns, 923.024 timesteps/s, 3.692 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85436 | 0.85436 | 0.85436 | 0.0 | 78.86 Neigh | 0.087374 | 0.087374 | 0.087374 | 0.0 | 8.06 Comm | 0.010653 | 0.010653 | 0.010653 | 0.0 | 0.98 Output | 4.5655e-05 | 4.5655e-05 | 4.5655e-05 | 0.0 | 0.00 Modify | 0.12157 | 0.12157 | 0.12157 | 0.0 | 11.22 Other | | 0.009391 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1875 ave 1875 max 1875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18088 ave 18088 max 18088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18088 Ave neighs/atom = 4.522 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.912408284678, Press = 193.241290332199 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 31 31 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.517 | 3.517 | 3.517 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14442.719 -14442.719 -14605.03 -14605.03 314.00146 314.00146 2805706.1 2805706.1 69.577143 69.577143 5000 -14439.822 -14439.822 -14600.54 -14600.54 310.91924 310.91924 4199013.5 4199013.5 42.808385 42.808385 Loop time of 0.931072 on 1 procs for 1000 steps with 4000 atoms Performance: 92.796 ns/day, 0.259 hours/ns, 1074.030 timesteps/s, 4.296 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7107 | 0.7107 | 0.7107 | 0.0 | 76.33 Neigh | 0.078313 | 0.078313 | 0.078313 | 0.0 | 8.41 Comm | 0.0098525 | 0.0098525 | 0.0098525 | 0.0 | 1.06 Output | 4.8581e-05 | 4.8581e-05 | 4.8581e-05 | 0.0 | 0.01 Modify | 0.12264 | 0.12264 | 0.12264 | 0.0 | 13.17 Other | | 0.009516 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1582 ave 1582 max 1582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12016 ave 12016 max 12016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12016 Ave neighs/atom = 3.004 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.039442949075, Press = 159.557744061343 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 35 35 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.581 | 3.581 | 3.581 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14439.822 -14439.822 -14600.54 -14600.54 310.91924 310.91924 4199013.5 4199013.5 42.808385 42.808385 6000 -14436.441 -14436.441 -14597.467 -14597.467 311.51414 311.51414 6252410.9 6252410.9 27.817729 27.817729 Loop time of 0.842209 on 1 procs for 1000 steps with 4000 atoms Performance: 102.587 ns/day, 0.234 hours/ns, 1187.354 timesteps/s, 4.749 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.62382 | 0.62382 | 0.62382 | 0.0 | 74.07 Neigh | 0.073825 | 0.073825 | 0.073825 | 0.0 | 8.77 Comm | 0.0091547 | 0.0091547 | 0.0091547 | 0.0 | 1.09 Output | 4.8391e-05 | 4.8391e-05 | 4.8391e-05 | 0.0 | 0.01 Modify | 0.12548 | 0.12548 | 0.12548 | 0.0 | 14.90 Other | | 0.009883 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1365 ave 1365 max 1365 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8150 ave 8150 max 8150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8150 Ave neighs/atom = 2.0375 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.087509309651, Press = 135.116191629351 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 40 40 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.683 | 3.683 | 3.683 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14436.441 -14436.441 -14597.467 -14597.467 311.51414 311.51414 6252410.9 6252410.9 27.817729 27.817729 7000 -14434.192 -14434.192 -14595.888 -14595.888 312.81201 312.81201 9339510.2 9339510.2 18.633121 18.633121 Loop time of 0.796811 on 1 procs for 1000 steps with 4000 atoms Performance: 108.432 ns/day, 0.221 hours/ns, 1255.003 timesteps/s, 5.020 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57619 | 0.57619 | 0.57619 | 0.0 | 72.31 Neigh | 0.074684 | 0.074684 | 0.074684 | 0.0 | 9.37 Comm | 0.0087894 | 0.0087894 | 0.0087894 | 0.0 | 1.10 Output | 4.4834e-05 | 4.4834e-05 | 4.4834e-05 | 0.0 | 0.01 Modify | 0.12732 | 0.12732 | 0.12732 | 0.0 | 15.98 Other | | 0.009783 | | | 1.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1199 ave 1199 max 1199 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5676 ave 5676 max 5676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5676 Ave neighs/atom = 1.419 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.080621047984, Press = 116.726870962331 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 46 46 46 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.84 | 3.84 | 3.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14434.192 -14434.192 -14595.888 -14595.888 312.81201 312.81201 9339510.2 9339510.2 18.633121 18.633121 8000 -14433.086 -14433.086 -14594.268 -14594.268 311.81807 311.81807 14011214 14011214 12.326301 12.326301 Loop time of 0.720864 on 1 procs for 1000 steps with 4000 atoms Performance: 119.856 ns/day, 0.200 hours/ns, 1387.224 timesteps/s, 5.549 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50498 | 0.50498 | 0.50498 | 0.0 | 70.05 Neigh | 0.076576 | 0.076576 | 0.076576 | 0.0 | 10.62 Comm | 0.0078018 | 0.0078018 | 0.0078018 | 0.0 | 1.08 Output | 5.292e-05 | 5.292e-05 | 5.292e-05 | 0.0 | 0.01 Modify | 0.12198 | 0.12198 | 0.12198 | 0.0 | 16.92 Other | | 0.009474 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1045 ave 1045 max 1045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3974 ave 3974 max 3974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3974 Ave neighs/atom = 0.9935 Neighbor list builds = 55 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.095732088856, Press = 102.432803799306 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 52 52 52 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.039 | 4.039 | 4.039 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14433.086 -14433.086 -14594.268 -14594.268 311.81807 311.81807 14011214 14011214 12.326301 12.326301 9000 -14434.909 -14434.909 -14593.167 -14593.167 306.16043 306.16043 20953583 20953583 7.823506 7.823506 Loop time of 0.703445 on 1 procs for 1000 steps with 4000 atoms Performance: 122.824 ns/day, 0.195 hours/ns, 1421.575 timesteps/s, 5.686 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48032 | 0.48032 | 0.48032 | 0.0 | 68.28 Neigh | 0.080902 | 0.080902 | 0.080902 | 0.0 | 11.50 Comm | 0.0076089 | 0.0076089 | 0.0076089 | 0.0 | 1.08 Output | 4.7229e-05 | 4.7229e-05 | 4.7229e-05 | 0.0 | 0.01 Modify | 0.12471 | 0.12471 | 0.12471 | 0.0 | 17.73 Other | | 0.00986 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 903 ave 903 max 903 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2710 ave 2710 max 2710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2710 Ave neighs/atom = 0.6775 Neighbor list builds = 60 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099839334636, Press = 91.019759969764 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.379 | 4.379 | 4.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14434.909 -14434.909 -14593.167 -14593.167 306.16043 306.16043 20953583 20953583 7.823506 7.823506 10000 -14430.387 -14430.387 -14592.677 -14592.677 313.96248 313.96248 31436668 31436668 5.4078546 5.4078546 Loop time of 0.683487 on 1 procs for 1000 steps with 4000 atoms Performance: 126.411 ns/day, 0.190 hours/ns, 1463.086 timesteps/s, 5.852 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44767 | 0.44767 | 0.44767 | 0.0 | 65.50 Neigh | 0.094152 | 0.094152 | 0.094152 | 0.0 | 13.78 Comm | 0.0077317 | 0.0077317 | 0.0077317 | 0.0 | 1.13 Output | 5.0565e-05 | 5.0565e-05 | 5.0565e-05 | 0.0 | 0.01 Modify | 0.12414 | 0.12414 | 0.12414 | 0.0 | 18.16 Other | | 0.009737 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 781 ave 781 max 781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1898 ave 1898 max 1898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1898 Ave neighs/atom = 0.4745 Neighbor list builds = 69 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.164430385334, Press = 81.7509633537505 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.815 | 4.815 | 4.815 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14430.387 -14430.387 -14592.677 -14592.677 313.96248 313.96248 31436668 31436668 5.4078546 5.4078546 11000 -14429.742 -14429.742 -14592.03 -14592.03 313.95676 313.95676 47111371 47111371 3.5967011 3.5967011 Loop time of 0.669346 on 1 procs for 1000 steps with 4000 atoms Performance: 129.081 ns/day, 0.186 hours/ns, 1493.995 timesteps/s, 5.976 Matom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41958 | 0.41958 | 0.41958 | 0.0 | 62.68 Neigh | 0.10889 | 0.10889 | 0.10889 | 0.0 | 16.27 Comm | 0.007032 | 0.007032 | 0.007032 | 0.0 | 1.05 Output | 4.8581e-05 | 4.8581e-05 | 4.8581e-05 | 0.0 | 0.01 Modify | 0.12381 | 0.12381 | 0.12381 | 0.0 | 18.50 Other | | 0.009993 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 709 ave 709 max 709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1378 ave 1378 max 1378 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1378 Ave neighs/atom = 0.3445 Neighbor list builds = 78 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.185098513041, Press = 74.0944473290021 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 78 78 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.512 | 5.512 | 5.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14429.742 -14429.742 -14592.03 -14592.03 313.95676 313.95676 47111371 47111371 3.5967011 3.5967011 12000 -14429.741 -14429.741 -14591.677 -14591.677 313.27688 313.27688 70805945 70805945 2.4113245 2.4113245 Loop time of 0.680483 on 1 procs for 1000 steps with 4000 atoms Performance: 126.969 ns/day, 0.189 hours/ns, 1469.545 timesteps/s, 5.878 Matom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.3999 | 0.3999 | 0.3999 | 0.0 | 58.77 Neigh | 0.13722 | 0.13722 | 0.13722 | 0.0 | 20.17 Comm | 0.0089465 | 0.0089465 | 0.0089465 | 0.0 | 1.31 Output | 5.1577e-05 | 5.1577e-05 | 5.1577e-05 | 0.0 | 0.01 Modify | 0.12414 | 0.12414 | 0.12414 | 0.0 | 18.24 Other | | 0.01022 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 653 ave 653 max 653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 988 ave 988 max 988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 988 Ave neighs/atom = 0.247 Neighbor list builds = 89 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.185576825271, Press = 67.6853875035625 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 90 90 90 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.601 | 6.601 | 6.601 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14429.741 -14429.741 -14591.677 -14591.677 313.27688 313.27688 70805945 70805945 2.4113245 2.4113245 13000 -14425.65 -14425.65 -14591.601 -14591.601 321.04318 321.04318 1.0674715e+08 1.0674715e+08 1.6665674 1.6665674 Loop time of 0.703358 on 1 procs for 1000 steps with 4000 atoms Performance: 122.839 ns/day, 0.195 hours/ns, 1421.752 timesteps/s, 5.687 Matom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37863 | 0.37863 | 0.37863 | 0.0 | 53.83 Neigh | 0.17841 | 0.17841 | 0.17841 | 0.0 | 25.37 Comm | 0.0075865 | 0.0075865 | 0.0075865 | 0.0 | 1.08 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.01 Modify | 0.12797 | 0.12797 | 0.12797 | 0.0 | 18.19 Other | | 0.01072 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 576 ave 576 max 576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 718 ave 718 max 718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 718 Ave neighs/atom = 0.1795 Neighbor list builds = 101 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.191566803181, Press = 62.2549169940637 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.135 | 8.135 | 8.135 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14425.65 -14425.65 -14591.601 -14591.601 321.04318 321.04318 1.0674715e+08 1.0674715e+08 1.6665674 1.6665674 14000 -14428.169 -14428.169 -14591.331 -14591.331 315.64699 315.64699 1.6090013e+08 1.6090013e+08 1.0757448 1.0757448 Loop time of 0.799065 on 1 procs for 1000 steps with 4000 atoms Performance: 108.126 ns/day, 0.222 hours/ns, 1251.462 timesteps/s, 5.006 Matom-step/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39606 | 0.39606 | 0.39606 | 0.0 | 49.57 Neigh | 0.25121 | 0.25121 | 0.25121 | 0.0 | 31.44 Comm | 0.0084608 | 0.0084608 | 0.0084608 | 0.0 | 1.06 Output | 5.2268e-05 | 5.2268e-05 | 5.2268e-05 | 0.0 | 0.01 Modify | 0.13179 | 0.13179 | 0.13179 | 0.0 | 16.49 Other | | 0.01149 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 519 ave 519 max 519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 514 ave 514 max 514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 514 Ave neighs/atom = 0.1285 Neighbor list builds = 113 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.178569802651, Press = 57.6025711339557 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 118 118 118 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14428.169 -14428.169 -14591.331 -14591.331 315.64699 315.64699 1.6090013e+08 1.6090013e+08 1.0757448 1.0757448 15000 -14428.351 -14428.351 -14591.03 -14591.03 314.7125 314.7125 2.4282261e+08 2.4282261e+08 0.70815693 0.70815693 Loop time of 0.93191 on 1 procs for 1000 steps with 4000 atoms Performance: 92.713 ns/day, 0.259 hours/ns, 1073.065 timesteps/s, 4.292 Matom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40207 | 0.40207 | 0.40207 | 0.0 | 43.14 Neigh | 0.37216 | 0.37216 | 0.37216 | 0.0 | 39.93 Comm | 0.008991 | 0.008991 | 0.008991 | 0.0 | 0.96 Output | 5.4973e-05 | 5.4973e-05 | 5.4973e-05 | 0.0 | 0.01 Modify | 0.13592 | 0.13592 | 0.13592 | 0.0 | 14.59 Other | | 0.01272 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 447 ave 447 max 447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 340 ave 340 max 340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340 Ave neighs/atom = 0.085 Neighbor list builds = 129 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.177144349809, Press = 53.5789696942687 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 135 135 135 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.8 | 13.8 | 13.8 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14428.351 -14428.351 -14591.03 -14591.03 314.7125 314.7125 2.4282261e+08 2.4282261e+08 0.70815693 0.70815693 16000 -14429.803 -14429.803 -14590.97 -14590.97 311.78906 311.78906 3.6720354e+08 3.6720354e+08 0.4610317 0.4610317 Loop time of 1.28731 on 1 procs for 1000 steps with 4000 atoms Performance: 67.117 ns/day, 0.358 hours/ns, 776.816 timesteps/s, 3.107 Matom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4005 | 0.4005 | 0.4005 | 0.0 | 31.11 Neigh | 0.70749 | 0.70749 | 0.70749 | 0.0 | 54.96 Comm | 0.014293 | 0.014293 | 0.014293 | 0.0 | 1.11 Output | 5.7538e-05 | 5.7538e-05 | 5.7538e-05 | 0.0 | 0.00 Modify | 0.15019 | 0.15019 | 0.15019 | 0.0 | 11.67 Other | | 0.01478 | | | 1.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 384 ave 384 max 384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 238 ave 238 max 238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 238 Ave neighs/atom = 0.0595 Neighbor list builds = 147 Dangerous builds = 0 if "${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 367203542.079958 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:00:17