# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 1.0" variable T_up equal "333.15 + 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 -61879.496 -61879.496 -62223.957 -62223.957 333.15 333.15 43431.863 43431.863 8471.1497 8471.1497 1000 -172201.8 -172201.8 -172558.79 -172558.79 345.2626 345.2626 180158.2 180158.2 631.81893 631.81893 Loop time of 20.206 on 1 procs for 1000 steps with 8000 atoms Performance: 4.276 ns/day, 5.613 hours/ns, 49.490 timesteps/s, 395.921 katom-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 | 18.616 | 18.616 | 18.616 | 0.0 | 92.13 Neigh | 1.2624 | 1.2624 | 1.2624 | 0.0 | 6.25 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.19 Output | 0.00022031 | 0.00022031 | 0.00022031 | 0.0 | 0.00 Modify | 0.26071 | 0.26071 | 0.26071 | 0.0 | 1.29 Other | | 0.02881 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 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: 131874 ave 131874 max 131874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131874 Ave neighs/atom = 16.48425 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 = ${P}" flag: Temp = 336.878901674195, Press = 407.954691553838 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -172201.8 -172201.8 -172558.79 -172558.79 345.2626 345.2626 180158.2 180158.2 631.81893 631.81893 2000 -172641.66 -172641.66 -172958.48 -172958.48 306.41328 306.41328 236380.01 236380.01 941.51195 941.51195 Loop time of 5.22658 on 1 procs for 1000 steps with 8000 atoms Performance: 16.531 ns/day, 1.452 hours/ns, 191.330 timesteps/s, 1.531 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3065 | 4.3065 | 4.3065 | 0.0 | 82.40 Neigh | 0.60565 | 0.60565 | 0.60565 | 0.0 | 11.59 Comm | 0.026519 | 0.026519 | 0.026519 | 0.0 | 0.51 Output | 8.3096e-05 | 8.3096e-05 | 8.3096e-05 | 0.0 | 0.00 Modify | 0.26457 | 0.26457 | 0.26457 | 0.0 | 5.06 Other | | 0.02326 | | | 0.45 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3989 ave 3989 max 3989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 99478 ave 99478 max 99478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 99478 Ave neighs/atom = 12.43475 Neighbor list builds = 73 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.787981335765, Press = 200.801508023387 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.684 | 6.684 | 6.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -172641.66 -172641.66 -172958.48 -172958.48 306.41328 306.41328 236380.01 236380.01 941.51195 941.51195 3000 -173099.17 -173099.17 -173425.91 -173425.91 316.01039 316.01039 298880.75 298880.75 54.510895 54.510895 Loop time of 4.49739 on 1 procs for 1000 steps with 8000 atoms Performance: 19.211 ns/day, 1.249 hours/ns, 222.351 timesteps/s, 1.779 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5924 | 3.5924 | 3.5924 | 0.0 | 79.88 Neigh | 0.58548 | 0.58548 | 0.58548 | 0.0 | 13.02 Comm | 0.026173 | 0.026173 | 0.026173 | 0.0 | 0.58 Output | 6.3199e-05 | 6.3199e-05 | 6.3199e-05 | 0.0 | 0.00 Modify | 0.2703 | 0.2703 | 0.2703 | 0.0 | 6.01 Other | | 0.02296 | | | 0.51 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3668 ave 3668 max 3668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 76394 ave 76394 max 76394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 76394 Ave neighs/atom = 9.54925 Neighbor list builds = 85 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.255254325334, Press = 153.915213942233 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.327 | 6.327 | 6.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -173099.17 -173099.17 -173425.91 -173425.91 316.01039 316.01039 298880.75 298880.75 54.510895 54.510895 4000 -173356.87 -173356.87 -173698.71 -173698.71 330.61129 330.61129 373691.72 373691.72 -17.777012 -17.777012 Loop time of 4.07544 on 1 procs for 1000 steps with 8000 atoms Performance: 21.200 ns/day, 1.132 hours/ns, 245.372 timesteps/s, 1.963 Matom-step/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2164 | 3.2164 | 3.2164 | 0.0 | 78.92 Neigh | 0.52482 | 0.52482 | 0.52482 | 0.0 | 12.88 Comm | 0.024803 | 0.024803 | 0.024803 | 0.0 | 0.61 Output | 8.2585e-05 | 8.2585e-05 | 8.2585e-05 | 0.0 | 0.00 Modify | 0.28634 | 0.28634 | 0.28634 | 0.0 | 7.03 Other | | 0.02299 | | | 0.56 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3320 ave 3320 max 3320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57032 ave 57032 max 57032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57032 Ave neighs/atom = 7.129 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.785230105023, Press = 130.291501589327 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 33 33 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.37 | 6.37 | 6.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -173356.87 -173356.87 -173698.71 -173698.71 330.61129 330.61129 373691.72 373691.72 -17.777012 -17.777012 5000 -173368.09 -173368.09 -173703.92 -173703.92 324.81083 324.81083 432145.26 432145.26 -277.14505 -277.14505 Loop time of 3.58607 on 1 procs for 1000 steps with 8000 atoms Performance: 24.093 ns/day, 0.996 hours/ns, 278.857 timesteps/s, 2.231 Matom-step/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8588 | 2.8588 | 2.8588 | 0.0 | 79.72 Neigh | 0.40063 | 0.40063 | 0.40063 | 0.0 | 11.17 Comm | 0.039058 | 0.039058 | 0.039058 | 0.0 | 1.09 Output | 6.3479e-05 | 6.3479e-05 | 6.3479e-05 | 0.0 | 0.00 Modify | 0.26655 | 0.26655 | 0.26655 | 0.0 | 7.43 Other | | 0.02093 | | | 0.58 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 46502 ave 46502 max 46502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 46502 Ave neighs/atom = 5.81275 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.273520267485, Press = 104.549329831367 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 34 34 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.386 | 6.386 | 6.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -173368.09 -173368.09 -173703.92 -173703.92 324.81083 324.81083 432145.26 432145.26 -277.14505 -277.14505 6000 -173374.41 -173374.41 -173741.29 -173741.29 354.82946 354.82946 501781.91 501781.91 -75.760476 -75.760476 Loop time of 3.40671 on 1 procs for 1000 steps with 8000 atoms Performance: 25.362 ns/day, 0.946 hours/ns, 293.538 timesteps/s, 2.348 Matom-step/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7494 | 2.7494 | 2.7494 | 0.0 | 80.71 Neigh | 0.35761 | 0.35761 | 0.35761 | 0.0 | 10.50 Comm | 0.02109 | 0.02109 | 0.02109 | 0.0 | 0.62 Output | 6.2567e-05 | 6.2567e-05 | 6.2567e-05 | 0.0 | 0.00 Modify | 0.25792 | 0.25792 | 0.25792 | 0.0 | 7.57 Other | | 0.02062 | | | 0.61 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3005 ave 3005 max 3005 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36978 ave 36978 max 36978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36978 Ave neighs/atom = 4.62225 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.972349077586, Press = 87.3341286525771 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 36 36 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.421 | 6.421 | 6.421 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -173374.41 -173374.41 -173741.29 -173741.29 354.82946 354.82946 501781.91 501781.91 -75.760476 -75.760476 7000 -173409.88 -173409.88 -173777.54 -173777.54 355.59277 355.59277 620237.18 620237.18 245.37693 245.37693 Loop time of 2.95718 on 1 procs for 1000 steps with 8000 atoms Performance: 29.217 ns/day, 0.821 hours/ns, 338.160 timesteps/s, 2.705 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3322 | 2.3322 | 2.3322 | 0.0 | 78.87 Neigh | 0.33582 | 0.33582 | 0.33582 | 0.0 | 11.36 Comm | 0.02106 | 0.02106 | 0.02106 | 0.0 | 0.71 Output | 5.7137e-05 | 5.7137e-05 | 5.7137e-05 | 0.0 | 0.00 Modify | 0.24794 | 0.24794 | 0.24794 | 0.0 | 8.38 Other | | 0.0201 | | | 0.68 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2750 ave 2750 max 2750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27032 ave 27032 max 27032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27032 Ave neighs/atom = 3.379 Neighbor list builds = 82 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.847866550343, Press = 77.4892477447569 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 39 39 39 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.481 | 6.481 | 6.481 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -173409.88 -173409.88 -173777.54 -173777.54 355.59277 355.59277 620237.18 620237.18 245.37693 245.37693 8000 -173628.74 -173628.74 -173985.37 -173985.37 344.91866 344.91866 775633.76 775633.76 29.919985 29.919985 Loop time of 2.77248 on 1 procs for 1000 steps with 8000 atoms Performance: 31.163 ns/day, 0.770 hours/ns, 360.687 timesteps/s, 2.885 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1043 | 2.1043 | 2.1043 | 0.0 | 75.90 Neigh | 0.37109 | 0.37109 | 0.37109 | 0.0 | 13.38 Comm | 0.021589 | 0.021589 | 0.021589 | 0.0 | 0.78 Output | 5.8841e-05 | 5.8841e-05 | 5.8841e-05 | 0.0 | 0.00 Modify | 0.25402 | 0.25402 | 0.25402 | 0.0 | 9.16 Other | | 0.02143 | | | 0.77 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2558 ave 2558 max 2558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20392 ave 20392 max 20392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20392 Ave neighs/atom = 2.549 Neighbor list builds = 103 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 338.453572467187, Press = 71.7088299009309 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 41 41 41 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.526 | 6.526 | 6.526 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -173628.74 -173628.74 -173985.37 -173985.37 344.91866 344.91866 775633.76 775633.76 29.919985 29.919985 9000 -173639.46 -173639.46 -173974.33 -173974.33 323.87009 323.87009 882917.4 882917.4 -5.6439644 -5.6439644 Loop time of 2.55558 on 1 procs for 1000 steps with 8000 atoms Performance: 33.808 ns/day, 0.710 hours/ns, 391.301 timesteps/s, 3.130 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9869 | 1.9869 | 1.9869 | 0.0 | 77.75 Neigh | 0.28365 | 0.28365 | 0.28365 | 0.0 | 11.10 Comm | 0.019164 | 0.019164 | 0.019164 | 0.0 | 0.75 Output | 8.0681e-05 | 8.0681e-05 | 8.0681e-05 | 0.0 | 0.00 Modify | 0.24549 | 0.24549 | 0.24549 | 0.0 | 9.61 Other | | 0.02027 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2464 ave 2464 max 2464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18550 ave 18550 max 18550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18550 Ave neighs/atom = 2.31875 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 338.68025456256, Press = 63.7064108332336 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 43 43 43 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.576 | 6.576 | 6.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -173639.46 -173639.46 -173974.33 -173974.33 323.87009 323.87009 882917.4 882917.4 -5.6439644 -5.6439644 10000 -173662.47 -173662.47 -174019.31 -174019.31 345.12015 345.12015 1073344.4 1073344.4 -21.463897 -21.463897 Loop time of 2.50581 on 1 procs for 1000 steps with 8000 atoms Performance: 34.480 ns/day, 0.696 hours/ns, 399.073 timesteps/s, 3.193 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9254 | 1.9254 | 1.9254 | 0.0 | 76.84 Neigh | 0.29056 | 0.29056 | 0.29056 | 0.0 | 11.60 Comm | 0.019326 | 0.019326 | 0.019326 | 0.0 | 0.77 Output | 7.2646e-05 | 7.2646e-05 | 7.2646e-05 | 0.0 | 0.00 Modify | 0.25026 | 0.25026 | 0.25026 | 0.0 | 9.99 Other | | 0.02016 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2328 ave 2328 max 2328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16346 ave 16346 max 16346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16346 Ave neighs/atom = 2.04325 Neighbor list builds = 94 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 338.696471777758, Press = 58.0735525120035 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 46 46 46 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -173662.47 -173662.47 -174019.31 -174019.31 345.12015 345.12015 1073344.4 1073344.4 -21.463897 -21.463897 11000 -173635.43 -173635.43 -173996.62 -173996.62 349.3292 349.3292 1291029.5 1291029.5 97.410003 97.410003 Loop time of 2.46258 on 1 procs for 1000 steps with 8000 atoms Performance: 35.085 ns/day, 0.684 hours/ns, 406.078 timesteps/s, 3.249 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8816 | 1.8816 | 1.8816 | 0.0 | 76.41 Neigh | 0.28399 | 0.28399 | 0.28399 | 0.0 | 11.53 Comm | 0.018791 | 0.018791 | 0.018791 | 0.0 | 0.76 Output | 6.0253e-05 | 6.0253e-05 | 6.0253e-05 | 0.0 | 0.00 Modify | 0.25752 | 0.25752 | 0.25752 | 0.0 | 10.46 Other | | 0.0206 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2156 ave 2156 max 2156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14772 ave 14772 max 14772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14772 Ave neighs/atom = 1.8465 Neighbor list builds = 98 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.746653823063, Press = 53.3243243559043 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 49 49 49 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.752 | 6.752 | 6.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -173635.43 -173635.43 -173996.62 -173996.62 349.3292 349.3292 1291029.5 1291029.5 97.410003 97.410003 12000 -173676.43 -173676.43 -174028.05 -174028.05 340.07684 340.07684 1570347.1 1570347.1 39.61059 39.61059 Loop time of 2.35087 on 1 procs for 1000 steps with 8000 atoms Performance: 36.752 ns/day, 0.653 hours/ns, 425.375 timesteps/s, 3.403 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8075 | 1.8075 | 1.8075 | 0.0 | 76.89 Neigh | 0.26236 | 0.26236 | 0.26236 | 0.0 | 11.16 Comm | 0.01777 | 0.01777 | 0.01777 | 0.0 | 0.76 Output | 5.7749e-05 | 5.7749e-05 | 5.7749e-05 | 0.0 | 0.00 Modify | 0.24342 | 0.24342 | 0.24342 | 0.0 | 10.35 Other | | 0.01976 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1991 ave 1991 max 1991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13760 ave 13760 max 13760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13760 Ave neighs/atom = 1.72 Neighbor list builds = 97 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.629745297927, Press = 49.575377229703 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 52 52 52 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.857 | 6.857 | 6.857 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -173676.43 -173676.43 -174028.05 -174028.05 340.07684 340.07684 1570347.1 1570347.1 39.61059 39.61059 13000 -173674.42 -173674.42 -174003.07 -174003.07 317.86511 317.86511 1808128.6 1808128.6 -62.733039 -62.733039 Loop time of 2.30912 on 1 procs for 1000 steps with 8000 atoms Performance: 37.417 ns/day, 0.641 hours/ns, 433.066 timesteps/s, 3.465 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7854 | 1.7854 | 1.7854 | 0.0 | 77.32 Neigh | 0.23437 | 0.23437 | 0.23437 | 0.0 | 10.15 Comm | 0.01635 | 0.01635 | 0.01635 | 0.0 | 0.71 Output | 5.7458e-05 | 5.7458e-05 | 5.7458e-05 | 0.0 | 0.00 Modify | 0.25393 | 0.25393 | 0.25393 | 0.0 | 11.00 Other | | 0.01899 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1859 ave 1859 max 1859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13156 ave 13156 max 13156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13156 Ave neighs/atom = 1.6445 Neighbor list builds = 90 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.438472861404, Press = 45.8073053306454 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 55 55 55 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.973 | 6.973 | 6.973 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -173674.42 -173674.42 -174003.07 -174003.07 317.86511 317.86511 1808128.6 1808128.6 -62.733039 -62.733039 14000 -173629.04 -173629.04 -173969.03 -173969.03 328.82838 328.82838 2048505.1 2048505.1 96.19488 96.19488 Loop time of 2.27299 on 1 procs for 1000 steps with 8000 atoms Performance: 38.012 ns/day, 0.631 hours/ns, 439.950 timesteps/s, 3.520 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.766 | 1.766 | 1.766 | 0.0 | 77.69 Neigh | 0.21426 | 0.21426 | 0.21426 | 0.0 | 9.43 Comm | 0.015249 | 0.015249 | 0.015249 | 0.0 | 0.67 Output | 6.0784e-05 | 6.0784e-05 | 6.0784e-05 | 0.0 | 0.00 Modify | 0.25814 | 0.25814 | 0.25814 | 0.0 | 11.36 Other | | 0.01929 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1792 ave 1792 max 1792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12538 ave 12538 max 12538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12538 Ave neighs/atom = 1.56725 Neighbor list builds = 85 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 338.259387379229, Press = 42.5875112633808 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 57 57 57 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.058 | 7.058 | 7.058 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -173629.04 -173629.04 -173969.03 -173969.03 328.82838 328.82838 2048505.1 2048505.1 96.19488 96.19488 15000 -173646.83 -173646.83 -174000.97 -174000.97 342.51478 342.51478 2237261.3 2237261.3 119.311 119.311 Loop time of 2.24291 on 1 procs for 1000 steps with 8000 atoms Performance: 38.521 ns/day, 0.623 hours/ns, 445.849 timesteps/s, 3.567 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7525 | 1.7525 | 1.7525 | 0.0 | 78.13 Neigh | 0.20155 | 0.20155 | 0.20155 | 0.0 | 8.99 Comm | 0.014773 | 0.014773 | 0.014773 | 0.0 | 0.66 Output | 5.834e-05 | 5.834e-05 | 5.834e-05 | 0.0 | 0.00 Modify | 0.25449 | 0.25449 | 0.25449 | 0.0 | 11.35 Other | | 0.01956 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1751 ave 1751 max 1751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12226 ave 12226 max 12226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12226 Ave neighs/atom = 1.52825 Neighbor list builds = 82 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.085664838316, Press = 39.7328565313209 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 59 59 59 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.149 | 7.149 | 7.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -173646.83 -173646.83 -174000.97 -174000.97 342.51478 342.51478 2237261.3 2237261.3 119.311 119.311 16000 -173717.58 -173717.58 -174061.58 -174061.58 332.70267 332.70267 2288822 2288822 -14.541039 -14.541039 Loop time of 2.27618 on 1 procs for 1000 steps with 8000 atoms Performance: 37.958 ns/day, 0.632 hours/ns, 439.332 timesteps/s, 3.515 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7447 | 1.7447 | 1.7447 | 0.0 | 76.65 Neigh | 0.24018 | 0.24018 | 0.24018 | 0.0 | 10.55 Comm | 0.015878 | 0.015878 | 0.015878 | 0.0 | 0.70 Output | 5.7308e-05 | 5.7308e-05 | 5.7308e-05 | 0.0 | 0.00 Modify | 0.25538 | 0.25538 | 0.25538 | 0.0 | 11.22 Other | | 0.01996 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1741 ave 1741 max 1741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12326 ave 12326 max 12326 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12326 Ave neighs/atom = 1.54075 Neighbor list builds = 98 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.938604637141, Press = 37.1318560542307 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 59 59 59 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.149 | 7.149 | 7.149 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -173717.58 -173717.58 -174061.58 -174061.58 332.70267 332.70267 2288822 2288822 -14.541039 -14.541039 17000 -173678.34 -173678.34 -174032.96 -174032.96 342.97183 342.97183 2463772.3 2463772.3 58.384993 58.384993 Loop time of 2.21698 on 1 procs for 1000 steps with 8000 atoms Performance: 38.972 ns/day, 0.616 hours/ns, 451.064 timesteps/s, 3.609 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7189 | 1.7189 | 1.7189 | 0.0 | 77.54 Neigh | 0.21113 | 0.21113 | 0.21113 | 0.0 | 9.52 Comm | 0.014814 | 0.014814 | 0.014814 | 0.0 | 0.67 Output | 7.9199e-05 | 7.9199e-05 | 7.9199e-05 | 0.0 | 0.00 Modify | 0.2526 | 0.2526 | 0.2526 | 0.0 | 11.39 Other | | 0.01942 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1701 ave 1701 max 1701 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12130 ave 12130 max 12130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12130 Ave neighs/atom = 1.51625 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 337.805359100471, Press = 34.9446602184062 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 61 61 61 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.245 | 7.245 | 7.245 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -173678.34 -173678.34 -174032.96 -174032.96 342.97183 342.97183 2463772.3 2463772.3 58.384993 58.384993 18000 -173686.45 -173686.45 -174029.52 -174029.52 331.80388 331.80388 2344660 2344660 -124.30142 -124.30142 Loop time of 2.19913 on 1 procs for 1000 steps with 8000 atoms Performance: 39.288 ns/day, 0.611 hours/ns, 454.726 timesteps/s, 3.638 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7271 | 1.7271 | 1.7271 | 0.0 | 78.54 Neigh | 0.18416 | 0.18416 | 0.18416 | 0.0 | 8.37 Comm | 0.013911 | 0.013911 | 0.013911 | 0.0 | 0.63 Output | 5.5474e-05 | 5.5474e-05 | 5.5474e-05 | 0.0 | 0.00 Modify | 0.25495 | 0.25495 | 0.25495 | 0.0 | 11.59 Other | | 0.01896 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1736 ave 1736 max 1736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12704 ave 12704 max 12704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12704 Ave neighs/atom = 1.588 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 337.643954098246, Press = 32.8755116783434 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -173686.45 -173686.45 -174029.52 -174029.52 331.80388 331.80388 2344660 2344660 -124.30142 -124.30142 19000 -173693.03 -173693.03 -174016.36 -174016.36 312.7127 312.7127 2677197.8 2677197.8 -15.010475 -15.010475 Loop time of 2.2582 on 1 procs for 1000 steps with 8000 atoms Performance: 38.261 ns/day, 0.627 hours/ns, 442.831 timesteps/s, 3.543 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7257 | 1.7257 | 1.7257 | 0.0 | 76.42 Neigh | 0.24244 | 0.24244 | 0.24244 | 0.0 | 10.74 Comm | 0.015729 | 0.015729 | 0.015729 | 0.0 | 0.70 Output | 7.8657e-05 | 7.8657e-05 | 7.8657e-05 | 0.0 | 0.00 Modify | 0.25415 | 0.25415 | 0.25415 | 0.0 | 11.25 Other | | 0.02007 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1648 ave 1648 max 1648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12254 ave 12254 max 12254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12254 Ave neighs/atom = 1.53175 Neighbor list builds = 100 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 337.502406644856, Press = 31.2207545284415 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 62 62 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.295 | 7.295 | 7.295 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -173693.03 -173693.03 -174016.36 -174016.36 312.7127 312.7127 2677197.8 2677197.8 -15.010475 -15.010475 20000 -173654.41 -173654.41 -173984.81 -173984.81 319.54525 319.54525 3177018.1 3177018.1 0.83046066 0.83046066 Loop time of 2.2305 on 1 procs for 1000 steps with 8000 atoms Performance: 38.736 ns/day, 0.620 hours/ns, 448.329 timesteps/s, 3.587 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7057 | 1.7057 | 1.7057 | 0.0 | 76.47 Neigh | 0.24136 | 0.24136 | 0.24136 | 0.0 | 10.82 Comm | 0.015127 | 0.015127 | 0.015127 | 0.0 | 0.68 Output | 5.8069e-05 | 5.8069e-05 | 5.8069e-05 | 0.0 | 0.00 Modify | 0.24871 | 0.24871 | 0.24871 | 0.0 | 11.15 Other | | 0.01958 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1523 ave 1523 max 1523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11628 ave 11628 max 11628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11628 Ave neighs/atom = 1.4535 Neighbor list builds = 101 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 337.346198744402, Press = 29.785920514727 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 66 66 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.512 | 7.512 | 7.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -173654.41 -173654.41 -173984.81 -173984.81 319.54525 319.54525 3177018.1 3177018.1 0.83046066 0.83046066 21000 -173665.32 -173665.32 -174001.82 -174001.82 325.44227 325.44227 3556721.1 3556721.1 55.729347 55.729347 Loop time of 2.19458 on 1 procs for 1000 steps with 8000 atoms Performance: 39.370 ns/day, 0.610 hours/ns, 455.668 timesteps/s, 3.645 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.693 | 1.693 | 1.693 | 0.0 | 77.14 Neigh | 0.22406 | 0.22406 | 0.22406 | 0.0 | 10.21 Comm | 0.014453 | 0.014453 | 0.014453 | 0.0 | 0.66 Output | 8.2144e-05 | 8.2144e-05 | 8.2144e-05 | 0.0 | 0.00 Modify | 0.24372 | 0.24372 | 0.24372 | 0.0 | 11.11 Other | | 0.01931 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1454 ave 1454 max 1454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11416 ave 11416 max 11416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11416 Ave neighs/atom = 1.427 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 337.243046171401, Press = 28.4338671294126 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 69 69 69 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.692 | 7.692 | 7.692 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -173665.32 -173665.32 -174001.82 -174001.82 325.44227 325.44227 3556721.1 3556721.1 55.729347 55.729347 22000 -173676.1 -173676.1 -174026.11 -174026.11 338.51595 338.51595 3953709.8 3953709.8 25.202456 25.202456 Loop time of 2.18121 on 1 procs for 1000 steps with 8000 atoms Performance: 39.611 ns/day, 0.606 hours/ns, 458.461 timesteps/s, 3.668 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.688 | 1.688 | 1.688 | 0.0 | 77.39 Neigh | 0.22466 | 0.22466 | 0.22466 | 0.0 | 10.30 Comm | 0.014364 | 0.014364 | 0.014364 | 0.0 | 0.66 Output | 6.1806e-05 | 6.1806e-05 | 6.1806e-05 | 0.0 | 0.00 Modify | 0.23479 | 0.23479 | 0.23479 | 0.0 | 10.76 Other | | 0.01937 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1415 ave 1415 max 1415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11170 ave 11170 max 11170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11170 Ave neighs/atom = 1.39625 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 337.112672960065, Press = 27.1579271882937 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 71 71 71 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.821 | 7.821 | 7.821 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -173676.1 -173676.1 -174026.11 -174026.11 338.51595 338.51595 3953709.8 3953709.8 25.202456 25.202456 23000 -173655.06 -173655.06 -173990.3 -173990.3 324.225 324.225 4600535 4600535 33.702633 33.702633 Loop time of 2.17966 on 1 procs for 1000 steps with 8000 atoms Performance: 39.639 ns/day, 0.605 hours/ns, 458.787 timesteps/s, 3.670 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.677 | 1.677 | 1.677 | 0.0 | 76.94 Neigh | 0.23076 | 0.23076 | 0.23076 | 0.0 | 10.59 Comm | 0.014103 | 0.014103 | 0.014103 | 0.0 | 0.65 Output | 6.1165e-05 | 6.1165e-05 | 6.1165e-05 | 0.0 | 0.00 Modify | 0.23826 | 0.23826 | 0.23826 | 0.0 | 10.93 Other | | 0.01948 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1330 ave 1330 max 1330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10874 ave 10874 max 10874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10874 Ave neighs/atom = 1.35925 Neighbor list builds = 97 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.962753426062, Press = 25.9921946806234 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 75 75 75 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.099 | 8.099 | 8.099 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -173655.06 -173655.06 -173990.3 -173990.3 324.225 324.225 4600535 4600535 33.702633 33.702633 24000 -173758.87 -173758.87 -174076.75 -174076.75 307.44338 307.44338 5278565 5278565 -19.907207 -19.907207 Loop time of 2.20285 on 1 procs for 1000 steps with 8000 atoms Performance: 39.222 ns/day, 0.612 hours/ns, 453.957 timesteps/s, 3.632 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6563 | 1.6563 | 1.6563 | 0.0 | 75.19 Neigh | 0.26259 | 0.26259 | 0.26259 | 0.0 | 11.92 Comm | 0.014545 | 0.014545 | 0.014545 | 0.0 | 0.66 Output | 6.0213e-05 | 6.0213e-05 | 6.0213e-05 | 0.0 | 0.00 Modify | 0.24912 | 0.24912 | 0.24912 | 0.0 | 11.31 Other | | 0.02021 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1302 ave 1302 max 1302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10568 ave 10568 max 10568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10568 Ave neighs/atom = 1.321 Neighbor list builds = 110 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.900866819837, Press = 24.9410991839773 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 78 78 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.326 | 8.326 | 8.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -173758.87 -173758.87 -174076.75 -174076.75 307.44338 307.44338 5278565 5278565 -19.907207 -19.907207 25000 -173815.79 -173815.79 -174163.32 -174163.32 336.12126 336.12126 5300023.7 5300023.7 3.6906132 3.6906132 Loop time of 2.14223 on 1 procs for 1000 steps with 8000 atoms Performance: 40.332 ns/day, 0.595 hours/ns, 466.804 timesteps/s, 3.734 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6489 | 1.6489 | 1.6489 | 0.0 | 76.97 Neigh | 0.21281 | 0.21281 | 0.21281 | 0.0 | 9.93 Comm | 0.013064 | 0.013064 | 0.013064 | 0.0 | 0.61 Output | 5.6225e-05 | 5.6225e-05 | 5.6225e-05 | 0.0 | 0.00 Modify | 0.24799 | 0.24799 | 0.24799 | 0.0 | 11.58 Other | | 0.01945 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1317 ave 1317 max 1317 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10700 ave 10700 max 10700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10700 Ave neighs/atom = 1.3375 Neighbor list builds = 90 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.820507671154, Press = 23.9007090363307 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 78 78 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.327 | 8.327 | 8.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -173815.79 -173815.79 -174163.32 -174163.32 336.12126 336.12126 5300023.7 5300023.7 3.6906132 3.6906132 26000 -173760.24 -173760.24 -174096.64 -174096.64 325.35584 325.35584 5776159.6 5776159.6 -3.2989188 -3.2989188 Loop time of 2.15524 on 1 procs for 1000 steps with 8000 atoms Performance: 40.088 ns/day, 0.599 hours/ns, 463.986 timesteps/s, 3.712 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6469 | 1.6469 | 1.6469 | 0.0 | 76.41 Neigh | 0.22732 | 0.22732 | 0.22732 | 0.0 | 10.55 Comm | 0.013675 | 0.013675 | 0.013675 | 0.0 | 0.63 Output | 5.6937e-05 | 5.6937e-05 | 5.6937e-05 | 0.0 | 0.00 Modify | 0.24752 | 0.24752 | 0.24752 | 0.0 | 11.48 Other | | 0.01977 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1296 ave 1296 max 1296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10608 ave 10608 max 10608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10608 Ave neighs/atom = 1.326 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.701829682468, Press = 22.9774677671255 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 81 81 81 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.572 | 8.572 | 8.572 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -173760.24 -173760.24 -174096.64 -174096.64 325.35584 325.35584 5776159.6 5776159.6 -3.2989188 -3.2989188 27000 -173750.41 -173750.41 -174085.15 -174085.15 323.75406 323.75406 6878193.4 6878193.4 5.76054 5.76054 Loop time of 2.17533 on 1 procs for 1000 steps with 8000 atoms Performance: 39.718 ns/day, 0.604 hours/ns, 459.701 timesteps/s, 3.678 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.632 | 1.632 | 1.632 | 0.0 | 75.02 Neigh | 0.26345 | 0.26345 | 0.26345 | 0.0 | 12.11 Comm | 0.014314 | 0.014314 | 0.014314 | 0.0 | 0.66 Output | 6.1896e-05 | 6.1896e-05 | 6.1896e-05 | 0.0 | 0.00 Modify | 0.24531 | 0.24531 | 0.24531 | 0.0 | 11.28 Other | | 0.0202 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1215 ave 1215 max 1215 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10398 ave 10398 max 10398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10398 Ave neighs/atom = 1.29975 Neighbor list builds = 107 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.57419845182, Press = 22.1854985318771 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 85 85 85 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.926 | 8.926 | 8.926 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -173750.41 -173750.41 -174085.15 -174085.15 323.75406 323.75406 6878193.4 6878193.4 5.76054 5.76054 28000 -173905.58 -173905.58 -174243.98 -174243.98 327.28448 327.28448 8421932.8 8421932.8 -11.036867 -11.036867 Loop time of 2.19816 on 1 procs for 1000 steps with 8000 atoms Performance: 39.306 ns/day, 0.611 hours/ns, 454.926 timesteps/s, 3.639 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6146 | 1.6146 | 1.6146 | 0.0 | 73.45 Neigh | 0.30239 | 0.30239 | 0.30239 | 0.0 | 13.76 Comm | 0.01393 | 0.01393 | 0.01393 | 0.0 | 0.63 Output | 6.2557e-05 | 6.2557e-05 | 6.2557e-05 | 0.0 | 0.00 Modify | 0.24726 | 0.24726 | 0.24726 | 0.0 | 11.25 Other | | 0.01995 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1104 ave 1104 max 1104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10130 ave 10130 max 10130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10130 Ave neighs/atom = 1.26625 Neighbor list builds = 113 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.521856978461, Press = 21.4442860684964 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 91 91 91 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.519 | 9.519 | 9.519 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -173905.58 -173905.58 -174243.98 -174243.98 327.28448 327.28448 8421932.8 8421932.8 -11.036867 -11.036867 29000 -173882.97 -173882.97 -174231.83 -174231.83 337.40998 337.40998 9706070.4 9706070.4 -8.6777684 -8.6777684 Loop time of 2.12699 on 1 procs for 1000 steps with 8000 atoms Performance: 40.621 ns/day, 0.591 hours/ns, 470.147 timesteps/s, 3.761 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5876 | 1.5876 | 1.5876 | 0.0 | 74.64 Neigh | 0.27078 | 0.27078 | 0.27078 | 0.0 | 12.73 Comm | 0.012836 | 0.012836 | 0.012836 | 0.0 | 0.60 Output | 5.843e-05 | 5.843e-05 | 5.843e-05 | 0.0 | 0.00 Modify | 0.23552 | 0.23552 | 0.23552 | 0.0 | 11.07 Other | | 0.02017 | | | 0.95 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1058 ave 1058 max 1058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9992 ave 9992 max 9992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9992 Ave neighs/atom = 1.249 Neighbor list builds = 102 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.441424280846, Press = 20.7157048324621 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 96 96 96 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.07 | 10.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -173882.97 -173882.97 -174231.83 -174231.83 337.40998 337.40998 9706070.4 9706070.4 -8.6777684 -8.6777684 30000 -173903.67 -173903.67 -174241.85 -174241.85 327.07272 327.07272 11188894 11188894 2.9615479 2.9615479 Loop time of 2.12513 on 1 procs for 1000 steps with 8000 atoms Performance: 40.656 ns/day, 0.590 hours/ns, 470.560 timesteps/s, 3.764 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5844 | 1.5844 | 1.5844 | 0.0 | 74.56 Neigh | 0.26692 | 0.26692 | 0.26692 | 0.0 | 12.56 Comm | 0.012287 | 0.012287 | 0.012287 | 0.0 | 0.58 Output | 5.9922e-05 | 5.9922e-05 | 5.9922e-05 | 0.0 | 0.00 Modify | 0.24184 | 0.24184 | 0.24184 | 0.0 | 11.38 Other | | 0.0196 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1036 ave 1036 max 1036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9944 ave 9944 max 9944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9944 Ave neighs/atom = 1.243 Neighbor list builds = 96 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.343534979215, Press = 20.0197969864017 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 100 100 100 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -173903.67 -173903.67 -174241.85 -174241.85 327.07272 327.07272 11188894 11188894 2.9615479 2.9615479 31000 -173904.18 -173904.18 -174260.67 -174260.67 344.77869 344.77869 12805085 12805085 9.2063141 9.2063141 Loop time of 2.16793 on 1 procs for 1000 steps with 8000 atoms Performance: 39.854 ns/day, 0.602 hours/ns, 461.270 timesteps/s, 3.690 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5888 | 1.5888 | 1.5888 | 0.0 | 73.29 Neigh | 0.30304 | 0.30304 | 0.30304 | 0.0 | 13.98 Comm | 0.012685 | 0.012685 | 0.012685 | 0.0 | 0.59 Output | 8.4649e-05 | 8.4649e-05 | 8.4649e-05 | 0.0 | 0.00 Modify | 0.24299 | 0.24299 | 0.24299 | 0.0 | 11.21 Other | | 0.0203 | | | 0.94 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9888 ave 9888 max 9888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9888 Ave neighs/atom = 1.236 Neighbor list builds = 105 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 336.237511663992, Press = 19.3792056732005 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 105 105 105 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.22 | 11.22 | 11.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -173904.18 -173904.18 -174260.67 -174260.67 344.77869 344.77869 12805085 12805085 9.2063141 9.2063141 32000 -174009.83 -174009.83 -174348.72 -174348.72 327.75827 327.75827 15419002 15419002 6.3463822 6.3463822 Loop time of 2.2236 on 1 procs for 1000 steps with 8000 atoms Performance: 38.856 ns/day, 0.618 hours/ns, 449.722 timesteps/s, 3.598 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5821 | 1.5821 | 1.5821 | 0.0 | 71.15 Neigh | 0.35666 | 0.35666 | 0.35666 | 0.0 | 16.04 Comm | 0.014456 | 0.014456 | 0.014456 | 0.0 | 0.65 Output | 5.8389e-05 | 5.8389e-05 | 5.8389e-05 | 0.0 | 0.00 Modify | 0.2494 | 0.2494 | 0.2494 | 0.0 | 11.22 Other | | 0.02092 | | | 0.94 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 940 ave 940 max 940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9776 ave 9776 max 9776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9776 Ave neighs/atom = 1.222 Neighbor list builds = 108 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.15344707913, Press = 18.7721345649714 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 112 112 112 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.57 | 12.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -174009.83 -174009.83 -174348.72 -174348.72 327.75827 327.75827 15419002 15419002 6.3463822 6.3463822 33000 -174013 -174013 -174340.88 -174340.88 317.10959 317.10959 19332552 19332552 -3.5459488 -3.5459488 Loop time of 2.33575 on 1 procs for 1000 steps with 8000 atoms Performance: 36.990 ns/day, 0.649 hours/ns, 428.128 timesteps/s, 3.425 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5601 | 1.5601 | 1.5601 | 0.0 | 66.79 Neigh | 0.49131 | 0.49131 | 0.49131 | 0.0 | 21.03 Comm | 0.014267 | 0.014267 | 0.014267 | 0.0 | 0.61 Output | 6.1115e-05 | 6.1115e-05 | 6.1115e-05 | 0.0 | 0.00 Modify | 0.24839 | 0.24839 | 0.24839 | 0.0 | 10.63 Other | | 0.02164 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9712 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9712 Ave neighs/atom = 1.214 Neighbor list builds = 127 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.057769826759, Press = 18.2198784777715 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 120 120 120 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -174013 -174013 -174340.88 -174340.88 317.10959 317.10959 19332552 19332552 -3.5459488 -3.5459488 34000 -174010.75 -174010.75 -174328.44 -174328.44 307.2573 307.2573 23190485 23190485 -3.1825856 -3.1825856 Loop time of 2.43704 on 1 procs for 1000 steps with 8000 atoms Performance: 35.453 ns/day, 0.677 hours/ns, 410.334 timesteps/s, 3.283 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5596 | 1.5596 | 1.5596 | 0.0 | 64.00 Neigh | 0.59825 | 0.59825 | 0.59825 | 0.0 | 24.55 Comm | 0.012499 | 0.012499 | 0.012499 | 0.0 | 0.51 Output | 6.6645e-05 | 6.6645e-05 | 6.6645e-05 | 0.0 | 0.00 Modify | 0.2451 | 0.2451 | 0.2451 | 0.0 | 10.06 Other | | 0.02149 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 811 ave 811 max 811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9666 ave 9666 max 9666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9666 Ave neighs/atom = 1.20825 Neighbor list builds = 111 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.955174315955, Press = 17.6897191258094 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 128 128 128 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -174010.75 -174010.75 -174328.44 -174328.44 307.2573 307.2573 23190485 23190485 -3.1825856 -3.1825856 35000 -174010.3 -174010.3 -174350.87 -174350.87 329.38775 329.38775 26858768 26858768 -3.3899512 -3.3899512 Loop time of 2.51062 on 1 procs for 1000 steps with 8000 atoms Performance: 34.414 ns/day, 0.697 hours/ns, 398.309 timesteps/s, 3.186 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5588 | 1.5588 | 1.5588 | 0.0 | 62.09 Neigh | 0.66761 | 0.66761 | 0.66761 | 0.0 | 26.59 Comm | 0.015114 | 0.015114 | 0.015114 | 0.0 | 0.60 Output | 7.9489e-05 | 7.9489e-05 | 7.9489e-05 | 0.0 | 0.00 Modify | 0.24715 | 0.24715 | 0.24715 | 0.0 | 9.84 Other | | 0.02181 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 780 ave 780 max 780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9620 ave 9620 max 9620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9620 Ave neighs/atom = 1.2025 Neighbor list builds = 110 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.887947016772, Press = 17.1824651767504 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 134 134 134 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.39 | 16.39 | 16.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -174010.3 -174010.3 -174350.87 -174350.87 329.38775 329.38775 26858768 26858768 -3.3899512 -3.3899512 36000 -174006.88 -174006.88 -174344.34 -174344.34 326.37845 326.37845 30347096 30347096 4.683349 4.683349 Loop time of 2.56322 on 1 procs for 1000 steps with 8000 atoms Performance: 33.708 ns/day, 0.712 hours/ns, 390.135 timesteps/s, 3.121 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5579 | 1.5579 | 1.5579 | 0.0 | 60.78 Neigh | 0.72216 | 0.72216 | 0.72216 | 0.0 | 28.17 Comm | 0.011889 | 0.011889 | 0.011889 | 0.0 | 0.46 Output | 6.0534e-05 | 6.0534e-05 | 6.0534e-05 | 0.0 | 0.00 Modify | 0.24925 | 0.24925 | 0.24925 | 0.0 | 9.72 Other | | 0.02194 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 744 ave 744 max 744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9626 ave 9626 max 9626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9626 Ave neighs/atom = 1.20325 Neighbor list builds = 109 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.812673022894, Press = 16.6993699318452 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 140 140 140 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.77 | 17.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -174006.88 -174006.88 -174344.34 -174344.34 326.37845 326.37845 30347096 30347096 4.683349 4.683349 37000 -174012.71 -174012.71 -174339.83 -174339.83 316.38354 316.38354 34882256 34882256 5.4355823 5.4355823 Loop time of 2.70181 on 1 procs for 1000 steps with 8000 atoms Performance: 31.979 ns/day, 0.751 hours/ns, 370.122 timesteps/s, 2.961 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5563 | 1.5563 | 1.5563 | 0.0 | 57.60 Neigh | 0.85645 | 0.85645 | 0.85645 | 0.0 | 31.70 Comm | 0.015287 | 0.015287 | 0.015287 | 0.0 | 0.57 Output | 8.0441e-05 | 8.0441e-05 | 8.0441e-05 | 0.0 | 0.00 Modify | 0.25129 | 0.25129 | 0.25129 | 0.0 | 9.30 Other | | 0.02242 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 693 ave 693 max 693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9606 ave 9606 max 9606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9606 Ave neighs/atom = 1.20075 Neighbor list builds = 107 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.743991398028, Press = 16.2405326168566 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 146 146 146 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.27 | 19.27 | 19.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -174012.71 -174012.71 -174339.83 -174339.83 316.38354 316.38354 34882256 34882256 5.4355823 5.4355823 38000 -174003.75 -174003.75 -174337.98 -174337.98 323.26036 323.26036 39343802 39343802 3.20556 3.20556 Loop time of 2.76219 on 1 procs for 1000 steps with 8000 atoms Performance: 31.280 ns/day, 0.767 hours/ns, 362.032 timesteps/s, 2.896 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5529 | 1.5529 | 1.5529 | 0.0 | 56.22 Neigh | 0.9241 | 0.9241 | 0.9241 | 0.0 | 33.46 Comm | 0.010991 | 0.010991 | 0.010991 | 0.0 | 0.40 Output | 9.3375e-05 | 9.3375e-05 | 9.3375e-05 | 0.0 | 0.00 Modify | 0.25154 | 0.25154 | 0.25154 | 0.0 | 9.11 Other | | 0.02253 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 669 ave 669 max 669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9576 ave 9576 max 9576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9576 Ave neighs/atom = 1.197 Neighbor list builds = 103 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.673798798061, Press = 15.8032650276013 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 152 152 152 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.9 | 20.9 | 20.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -174003.75 -174003.75 -174337.98 -174337.98 323.26036 323.26036 39343802 39343802 3.20556 3.20556 39000 -173996.39 -173996.39 -174338.19 -174338.19 330.58307 330.58307 39788689 39788689 4.8930583 4.8930583 Loop time of 2.86269 on 1 procs for 1000 steps with 8000 atoms Performance: 30.181 ns/day, 0.795 hours/ns, 349.322 timesteps/s, 2.795 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5562 | 1.5562 | 1.5562 | 0.0 | 54.36 Neigh | 1.0209 | 1.0209 | 1.0209 | 0.0 | 35.66 Comm | 0.011269 | 0.011269 | 0.011269 | 0.0 | 0.39 Output | 7.7394e-05 | 7.7394e-05 | 7.7394e-05 | 0.0 | 0.00 Modify | 0.25075 | 0.25075 | 0.25075 | 0.0 | 8.76 Other | | 0.02341 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9568 ave 9568 max 9568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9568 Ave neighs/atom = 1.196 Neighbor list builds = 105 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.608974791153, Press = 15.3877108473621 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 153 153 153 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -173996.39 -173996.39 -174338.19 -174338.19 330.58307 330.58307 39788689 39788689 4.8930583 4.8930583 40000 -173997.76 -173997.76 -174346.93 -174346.93 337.70307 337.70307 35540250 35540250 -4.4849562 -4.4849562 Loop time of 2.80607 on 1 procs for 1000 steps with 8000 atoms Performance: 30.790 ns/day, 0.779 hours/ns, 356.371 timesteps/s, 2.851 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.559 | 1.559 | 1.559 | 0.0 | 55.56 Neigh | 0.96134 | 0.96134 | 0.96134 | 0.0 | 34.26 Comm | 0.011093 | 0.011093 | 0.011093 | 0.0 | 0.40 Output | 0.00011994 | 0.00011994 | 0.00011994 | 0.0 | 0.00 Modify | 0.25161 | 0.25161 | 0.25161 | 0.0 | 8.97 Other | | 0.0229 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 698 ave 698 max 698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9596 ave 9596 max 9596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9596 Ave neighs/atom = 1.1995 Neighbor list builds = 103 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.527527416901, Press = 14.9957386303867 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 147 147 147 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.54 | 19.54 | 19.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -173997.76 -173997.76 -174346.93 -174346.93 337.70307 337.70307 35540250 35540250 -4.4849562 -4.4849562 41000 -174000.74 -174000.74 -174332.12 -174332.12 320.49844 320.49844 37035973 37035973 7.3066419 7.3066419 Loop time of 2.76896 on 1 procs for 1000 steps with 8000 atoms Performance: 31.203 ns/day, 0.769 hours/ns, 361.146 timesteps/s, 2.889 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5556 | 1.5556 | 1.5556 | 0.0 | 56.18 Neigh | 0.92986 | 0.92986 | 0.92986 | 0.0 | 33.58 Comm | 0.011226 | 0.011226 | 0.011226 | 0.0 | 0.41 Output | 5.7367e-05 | 5.7367e-05 | 5.7367e-05 | 0.0 | 0.00 Modify | 0.24947 | 0.24947 | 0.24947 | 0.0 | 9.01 Other | | 0.02274 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 695 ave 695 max 695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9610 ave 9610 max 9610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9610 Ave neighs/atom = 1.20125 Neighbor list builds = 104 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.465123138935, Press = 14.6237058813103 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 149 149 149 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.07 | 20.07 | 20.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -174000.74 -174000.74 -174332.12 -174332.12 320.49844 320.49844 37035973 37035973 7.3066419 7.3066419 42000 -174014.55 -174014.55 -174353.17 -174353.17 327.50285 327.50285 38179234 38179234 1.9626498 1.9626498 Loop time of 2.52772 on 1 procs for 1000 steps with 8000 atoms Performance: 34.181 ns/day, 0.702 hours/ns, 395.614 timesteps/s, 3.165 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5533 | 1.5533 | 1.5533 | 0.0 | 61.45 Neigh | 0.69872 | 0.69872 | 0.69872 | 0.0 | 27.64 Comm | 0.010277 | 0.010277 | 0.010277 | 0.0 | 0.41 Output | 5.6265e-05 | 5.6265e-05 | 5.6265e-05 | 0.0 | 0.00 Modify | 0.24454 | 0.24454 | 0.24454 | 0.0 | 9.67 Other | | 0.0208 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9588 ave 9588 max 9588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9588 Ave neighs/atom = 1.1985 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.428115028791, Press = 14.2695742159305 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 151 151 151 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -174014.55 -174014.55 -174353.17 -174353.17 327.50285 327.50285 38179234 38179234 1.9626498 1.9626498 43000 -174015.38 -174015.38 -174337.06 -174337.06 311.12029 311.12029 40061910 40061910 -1.0002846 -1.0002846 Loop time of 2.78892 on 1 procs for 1000 steps with 8000 atoms Performance: 30.980 ns/day, 0.775 hours/ns, 358.562 timesteps/s, 2.868 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7471 | 1.7471 | 1.7471 | 0.0 | 62.64 Neigh | 0.73195 | 0.73195 | 0.73195 | 0.0 | 26.24 Comm | 0.010904 | 0.010904 | 0.010904 | 0.0 | 0.39 Output | 6.403e-05 | 6.403e-05 | 6.403e-05 | 0.0 | 0.00 Modify | 0.27587 | 0.27587 | 0.27587 | 0.0 | 9.89 Other | | 0.02306 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 663 ave 663 max 663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9612 Ave neighs/atom = 1.2015 Neighbor list builds = 88 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.374761833193, Press = 13.9290536314046 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 153 153 153 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.19 | 21.19 | 21.19 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -174015.38 -174015.38 -174337.06 -174337.06 311.12029 311.12029 40061910 40061910 -1.0002846 -1.0002846 44000 -174011.44 -174011.44 -174360.79 -174360.79 337.87829 337.87829 38168063 38168063 -1.1904912 -1.1904912 Loop time of 2.67889 on 1 procs for 1000 steps with 8000 atoms Performance: 32.252 ns/day, 0.744 hours/ns, 373.289 timesteps/s, 2.986 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6638 | 1.6638 | 1.6638 | 0.0 | 62.11 Neigh | 0.71921 | 0.71921 | 0.71921 | 0.0 | 26.85 Comm | 0.010787 | 0.010787 | 0.010787 | 0.0 | 0.40 Output | 7.9719e-05 | 7.9719e-05 | 7.9719e-05 | 0.0 | 0.00 Modify | 0.26386 | 0.26386 | 0.26386 | 0.0 | 9.85 Other | | 0.02117 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 685 ave 685 max 685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9624 ave 9624 max 9624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9624 Ave neighs/atom = 1.203 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.322667610844, Press = 13.6055207530979 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 151 151 151 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.62 | 20.62 | 20.62 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -174011.44 -174011.44 -174360.79 -174360.79 337.87829 337.87829 38168063 38168063 -1.1904912 -1.1904912 45000 -174008.22 -174008.22 -174343.51 -174343.51 324.28541 324.28541 37960150 37960150 7.4442607 7.4442607 Loop time of 2.72957 on 1 procs for 1000 steps with 8000 atoms Performance: 31.653 ns/day, 0.758 hours/ns, 366.358 timesteps/s, 2.931 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7949 | 1.7949 | 1.7949 | 0.0 | 65.76 Neigh | 0.62028 | 0.62028 | 0.62028 | 0.0 | 22.72 Comm | 0.010942 | 0.010942 | 0.010942 | 0.0 | 0.40 Output | 6.1365e-05 | 6.1365e-05 | 6.1365e-05 | 0.0 | 0.00 Modify | 0.28186 | 0.28186 | 0.28186 | 0.0 | 10.33 Other | | 0.02158 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 683 ave 683 max 683 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9632 ave 9632 max 9632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9632 Ave neighs/atom = 1.204 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.272920474739, Press = 13.2973478814508 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 150 150 150 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.35 | 20.35 | 20.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -174008.22 -174008.22 -174343.51 -174343.51 324.28541 324.28541 37960150 37960150 7.4442607 7.4442607 46000 -174013.25 -174013.25 -174356.97 -174356.97 332.4328 332.4328 37632164 37632164 6.9227073 6.9227073 Loop time of 2.40005 on 1 procs for 1000 steps with 8000 atoms Performance: 35.999 ns/day, 0.667 hours/ns, 416.657 timesteps/s, 3.333 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5517 | 1.5517 | 1.5517 | 0.0 | 64.65 Neigh | 0.57042 | 0.57042 | 0.57042 | 0.0 | 23.77 Comm | 0.0095792 | 0.0095792 | 0.0095792 | 0.0 | 0.40 Output | 5.6205e-05 | 5.6205e-05 | 5.6205e-05 | 0.0 | 0.00 Modify | 0.24881 | 0.24881 | 0.24881 | 0.0 | 10.37 Other | | 0.01949 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 692 ave 692 max 692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9630 ave 9630 max 9630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9630 Ave neighs/atom = 1.20375 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.224218847153, Press = 13.0019418627421 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 150 150 150 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.35 | 20.35 | 20.35 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -174013.25 -174013.25 -174356.97 -174356.97 332.4328 332.4328 37632164 37632164 6.9227073 6.9227073 47000 -174008.07 -174008.07 -174342.75 -174342.75 323.68672 323.68672 41898397 41898397 -1.3647427 -1.3647427 Loop time of 2.57502 on 1 procs for 1000 steps with 8000 atoms Performance: 33.553 ns/day, 0.715 hours/ns, 388.347 timesteps/s, 3.107 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5518 | 1.5518 | 1.5518 | 0.0 | 60.26 Neigh | 0.73472 | 0.73472 | 0.73472 | 0.0 | 28.53 Comm | 0.018516 | 0.018516 | 0.018516 | 0.0 | 0.72 Output | 5.7889e-05 | 5.7889e-05 | 5.7889e-05 | 0.0 | 0.00 Modify | 0.24969 | 0.24969 | 0.24969 | 0.0 | 9.70 Other | | 0.02022 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 658 ave 658 max 658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9612 Ave neighs/atom = 1.2015 Neighbor list builds = 107 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 335.178954992827, Press = 12.7211285719437 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 155 155 155 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.77 | 21.77 | 21.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -174008.07 -174008.07 -174342.75 -174342.75 323.68672 323.68672 41898397 41898397 -1.3647427 -1.3647427 48000 -174011.32 -174011.32 -174357.68 -174357.68 334.98635 334.98635 46775683 46775683 -1.765798 -1.765798 Loop time of 2.76781 on 1 procs for 1000 steps with 8000 atoms Performance: 31.216 ns/day, 0.769 hours/ns, 361.296 timesteps/s, 2.890 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6276 | 1.6276 | 1.6276 | 0.0 | 58.81 Neigh | 0.84222 | 0.84222 | 0.84222 | 0.0 | 30.43 Comm | 0.016651 | 0.016651 | 0.016651 | 0.0 | 0.60 Output | 7.3117e-05 | 7.3117e-05 | 7.3117e-05 | 0.0 | 0.00 Modify | 0.25919 | 0.25919 | 0.25919 | 0.0 | 9.36 Other | | 0.02205 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 626 ave 626 max 626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9630 ave 9630 max 9630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9630 Ave neighs/atom = 1.20375 Neighbor list builds = 104 Dangerous builds = 0 if "${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 46775683.1473599 A^3 has become larger than 43431863.0766958 A^3. Aborting calculation. Total wall time: 0:02:23