# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.01*${_u_time} variable Tdamp_converted equal 0.01*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 0.1*${_u_time} variable Pdamp_converted equal 0.1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 1000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 1000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 1000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 1.0" variable T_up equal "313.15 + 1.0" variable P_low equal "0.0 - 5.0" variable P_up equal "0.0 + 5.0" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_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 -61900.175 -61900.175 -62223.957 -62223.957 313.15 313.15 43431.863 43431.863 7962.5911 7962.5911 1000 -170829.88 -170829.88 -171186.19 -171186.19 344.60466 344.60466 180798.72 180798.72 367.97875 367.97875 Loop time of 20.7487 on 1 procs for 1000 steps with 8000 atoms Performance: 4.164 ns/day, 5.764 hours/ns, 48.196 timesteps/s, 385.567 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 | 19.132 | 19.132 | 19.132 | 0.0 | 92.21 Neigh | 1.282 | 1.282 | 1.282 | 0.0 | 6.18 Comm | 0.039798 | 0.039798 | 0.039798 | 0.0 | 0.19 Output | 0.00012503 | 0.00012503 | 0.00012503 | 0.0 | 0.00 Modify | 0.26468 | 0.26468 | 0.26468 | 0.0 | 1.28 Other | | 0.02993 | | | 0.14 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4419 ave 4419 max 4419 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: 131100 ave 131100 max 131100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 131100 Ave neighs/atom = 16.3875 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 = ${P}" flag: Temp = 314.564533940988, Press = 317.765490217207 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -170829.88 -170829.88 -171186.19 -171186.19 344.60466 344.60466 180798.72 180798.72 367.97875 367.97875 2000 -171252.3 -171252.3 -171612.44 -171612.44 348.31318 348.31318 233164.94 233164.94 368.55126 368.55126 Loop time of 5.79403 on 1 procs for 1000 steps with 8000 atoms Performance: 14.912 ns/day, 1.609 hours/ns, 172.592 timesteps/s, 1.381 Matom-step/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8348 | 4.8348 | 4.8348 | 0.0 | 83.44 Neigh | 0.62197 | 0.62197 | 0.62197 | 0.0 | 10.73 Comm | 0.027122 | 0.027122 | 0.027122 | 0.0 | 0.47 Output | 8.4559e-05 | 8.4559e-05 | 8.4559e-05 | 0.0 | 0.00 Modify | 0.27252 | 0.27252 | 0.27252 | 0.0 | 4.70 Other | | 0.03754 | | | 0.65 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4043 ave 4043 max 4043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 100492 ave 100492 max 100492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 100492 Ave neighs/atom = 12.5615 Neighbor list builds = 72 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.970440800815, Press = 210.793880084966 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.685 | 6.685 | 6.685 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -171252.3 -171252.3 -171612.44 -171612.44 348.31318 348.31318 233164.94 233164.94 368.55126 368.55126 3000 -172082.53 -172082.53 -172404.81 -172404.81 311.70008 311.70008 302457.23 302457.23 -187.14757 -187.14757 Loop time of 5.15039 on 1 procs for 1000 steps with 8000 atoms Performance: 16.775 ns/day, 1.431 hours/ns, 194.160 timesteps/s, 1.553 Matom-step/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1129 | 4.1129 | 4.1129 | 0.0 | 79.86 Neigh | 0.68888 | 0.68888 | 0.68888 | 0.0 | 13.38 Comm | 0.031387 | 0.031387 | 0.031387 | 0.0 | 0.61 Output | 8.4679e-05 | 8.4679e-05 | 8.4679e-05 | 0.0 | 0.00 Modify | 0.28891 | 0.28891 | 0.28891 | 0.0 | 5.61 Other | | 0.02827 | | | 0.55 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3702 ave 3702 max 3702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 75176 ave 75176 max 75176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 75176 Ave neighs/atom = 9.397 Neighbor list builds = 93 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.419576352232, Press = 174.986018762544 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.327 | 6.327 | 6.327 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -172082.53 -172082.53 -172404.81 -172404.81 311.70008 311.70008 302457.23 302457.23 -187.14757 -187.14757 4000 -172541.32 -172541.32 -172882.71 -172882.71 330.17647 330.17647 373112.81 373112.81 398.44337 398.44337 Loop time of 4.05074 on 1 procs for 1000 steps with 8000 atoms Performance: 21.329 ns/day, 1.125 hours/ns, 246.869 timesteps/s, 1.975 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2575 | 3.2575 | 3.2575 | 0.0 | 80.42 Neigh | 0.47393 | 0.47393 | 0.47393 | 0.0 | 11.70 Comm | 0.024406 | 0.024406 | 0.024406 | 0.0 | 0.60 Output | 7.6784e-05 | 7.6784e-05 | 7.6784e-05 | 0.0 | 0.00 Modify | 0.27245 | 0.27245 | 0.27245 | 0.0 | 6.73 Other | | 0.02232 | | | 0.55 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3380 ave 3380 max 3380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57256 ave 57256 max 57256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57256 Ave neighs/atom = 7.157 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.011213447771, Press = 140.713303706701 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 33 33 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.37 | 6.37 | 6.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -172541.32 -172541.32 -172882.71 -172882.71 330.17647 330.17647 373112.81 373112.81 398.44337 398.44337 5000 -172656.33 -172656.33 -172971.89 -172971.89 305.19599 305.19599 445548.91 445548.91 17.391383 17.391383 Loop time of 4.3688 on 1 procs for 1000 steps with 8000 atoms Performance: 19.777 ns/day, 1.214 hours/ns, 228.896 timesteps/s, 1.831 Matom-step/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5197 | 3.5197 | 3.5197 | 0.0 | 80.56 Neigh | 0.47094 | 0.47094 | 0.47094 | 0.0 | 10.78 Comm | 0.031765 | 0.031765 | 0.031765 | 0.0 | 0.73 Output | 6.2968e-05 | 6.2968e-05 | 6.2968e-05 | 0.0 | 0.00 Modify | 0.32482 | 0.32482 | 0.32482 | 0.0 | 7.43 Other | | 0.02153 | | | 0.49 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3203 ave 3203 max 3203 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 44470 ave 44470 max 44470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 44470 Ave neighs/atom = 5.55875 Neighbor list builds = 80 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.471190633666, Press = 115.680196811001 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 35 35 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.404 | 6.404 | 6.404 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -172656.33 -172656.33 -172971.89 -172971.89 305.19599 305.19599 445548.91 445548.91 17.391383 17.391383 6000 -173092.62 -173092.62 -173424.58 -173424.58 321.05621 321.05621 549525.88 549525.88 -228.71798 -228.71798 Loop time of 3.26047 on 1 procs for 1000 steps with 8000 atoms Performance: 26.499 ns/day, 0.906 hours/ns, 306.704 timesteps/s, 2.454 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.533 | 2.533 | 2.533 | 0.0 | 77.69 Neigh | 0.42355 | 0.42355 | 0.42355 | 0.0 | 12.99 Comm | 0.023253 | 0.023253 | 0.023253 | 0.0 | 0.71 Output | 5.6857e-05 | 5.6857e-05 | 5.6857e-05 | 0.0 | 0.00 Modify | 0.25954 | 0.25954 | 0.25954 | 0.0 | 7.96 Other | | 0.02105 | | | 0.65 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2949 ave 2949 max 2949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32358 ave 32358 max 32358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32358 Ave neighs/atom = 4.04475 Neighbor list builds = 97 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.147517648451, Press = 98.3048329867059 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 37 37 37 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -173092.62 -173092.62 -173424.58 -173424.58 321.05621 321.05621 549525.88 549525.88 -228.71798 -228.71798 7000 -173093.85 -173093.85 -173421.7 -173421.7 317.08791 317.08791 621344.67 621344.67 215.81572 215.81572 Loop time of 2.96189 on 1 procs for 1000 steps with 8000 atoms Performance: 29.171 ns/day, 0.823 hours/ns, 337.622 timesteps/s, 2.701 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3626 | 2.3626 | 2.3626 | 0.0 | 79.77 Neigh | 0.30244 | 0.30244 | 0.30244 | 0.0 | 10.21 Comm | 0.020637 | 0.020637 | 0.020637 | 0.0 | 0.70 Output | 5.866e-05 | 5.866e-05 | 5.866e-05 | 0.0 | 0.00 Modify | 0.25567 | 0.25567 | 0.25567 | 0.0 | 8.63 Other | | 0.02052 | | | 0.69 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2814 ave 2814 max 2814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 27596 ave 27596 max 27596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 27596 Ave neighs/atom = 3.4495 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.702951619615, Press = 84.5965674152979 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 39 39 39 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.482 | 6.482 | 6.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -173093.85 -173093.85 -173421.7 -173421.7 317.08791 317.08791 621344.67 621344.67 215.81572 215.81572 8000 -173425.8 -173425.8 -173738.5 -173738.5 302.42599 302.42599 783927.19 783927.19 78.263295 78.263295 Loop time of 2.84445 on 1 procs for 1000 steps with 8000 atoms Performance: 30.375 ns/day, 0.790 hours/ns, 351.562 timesteps/s, 2.812 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1719 | 2.1719 | 2.1719 | 0.0 | 76.36 Neigh | 0.38201 | 0.38201 | 0.38201 | 0.0 | 13.43 Comm | 0.022762 | 0.022762 | 0.022762 | 0.0 | 0.80 Output | 7.7125e-05 | 7.7125e-05 | 7.7125e-05 | 0.0 | 0.00 Modify | 0.24621 | 0.24621 | 0.24621 | 0.0 | 8.66 Other | | 0.02148 | | | 0.76 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2602 ave 2602 max 2602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20898 ave 20898 max 20898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20898 Ave neighs/atom = 2.61225 Neighbor list builds = 106 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.303347495662, Press = 78.5654811343778 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 42 42 42 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.551 | 6.551 | 6.551 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -173425.8 -173425.8 -173738.5 -173738.5 302.42599 302.42599 783927.19 783927.19 78.263295 78.263295 9000 -173366.86 -173366.86 -173690.68 -173690.68 313.19268 313.19268 915766.51 915766.51 27.931707 27.931707 Loop time of 2.66795 on 1 procs for 1000 steps with 8000 atoms Performance: 32.384 ns/day, 0.741 hours/ns, 374.820 timesteps/s, 2.999 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0087 | 2.0087 | 2.0087 | 0.0 | 75.29 Neigh | 0.36008 | 0.36008 | 0.36008 | 0.0 | 13.50 Comm | 0.021857 | 0.021857 | 0.021857 | 0.0 | 0.82 Output | 7.0943e-05 | 7.0943e-05 | 7.0943e-05 | 0.0 | 0.00 Modify | 0.25592 | 0.25592 | 0.25592 | 0.0 | 9.59 Other | | 0.02138 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2458 ave 2458 max 2458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18700 ave 18700 max 18700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18700 Ave neighs/atom = 2.3375 Neighbor list builds = 110 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 318.370558037964, Press = 70.7643574154221 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 44 44 44 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -173366.86 -173366.86 -173690.68 -173690.68 313.19268 313.19268 915766.51 915766.51 27.931707 27.931707 10000 -173336.16 -173336.16 -173652.34 -173652.34 305.79253 305.79253 1182204.1 1182204.1 74.71734 74.71734 Loop time of 2.63118 on 1 procs for 1000 steps with 8000 atoms Performance: 32.837 ns/day, 0.731 hours/ns, 380.057 timesteps/s, 3.040 Matom-step/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.998 | 1.998 | 1.998 | 0.0 | 75.93 Neigh | 0.3329 | 0.3329 | 0.3329 | 0.0 | 12.65 Comm | 0.020705 | 0.020705 | 0.020705 | 0.0 | 0.79 Output | 6.3199e-05 | 6.3199e-05 | 6.3199e-05 | 0.0 | 0.00 Modify | 0.2582 | 0.2582 | 0.2582 | 0.0 | 9.81 Other | | 0.02136 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2256 ave 2256 max 2256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15530 ave 15530 max 15530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15530 Ave neighs/atom = 1.94125 Neighbor list builds = 105 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 318.471545686169, Press = 65.363308051104 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 48 48 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.72 | 6.72 | 6.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -173336.16 -173336.16 -173652.34 -173652.34 305.79253 305.79253 1182204.1 1182204.1 74.71734 74.71734 11000 -173308.19 -173308.19 -173631.58 -173631.58 312.77707 312.77707 1373133.8 1373133.8 20.768701 20.768701 Loop time of 2.82697 on 1 procs for 1000 steps with 8000 atoms Performance: 30.563 ns/day, 0.785 hours/ns, 353.735 timesteps/s, 2.830 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2192 | 2.2192 | 2.2192 | 0.0 | 78.50 Neigh | 0.27234 | 0.27234 | 0.27234 | 0.0 | 9.63 Comm | 0.020677 | 0.020677 | 0.020677 | 0.0 | 0.73 Output | 8.7144e-05 | 8.7144e-05 | 8.7144e-05 | 0.0 | 0.00 Modify | 0.29211 | 0.29211 | 0.29211 | 0.0 | 10.33 Other | | 0.02259 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2129 ave 2129 max 2129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14744 ave 14744 max 14744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14744 Ave neighs/atom = 1.843 Neighbor list builds = 81 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.38137391766, Press = 60.2177004912618 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 50 50 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -173308.19 -173308.19 -173631.58 -173631.58 312.77707 312.77707 1373133.8 1373133.8 20.768701 20.768701 12000 -173351.89 -173351.89 -173681.01 -173681.01 318.30961 318.30961 1409212.3 1409212.3 172.16469 172.16469 Loop time of 2.39712 on 1 procs for 1000 steps with 8000 atoms Performance: 36.043 ns/day, 0.666 hours/ns, 417.168 timesteps/s, 3.337 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8519 | 1.8519 | 1.8519 | 0.0 | 77.25 Neigh | 0.25193 | 0.25193 | 0.25193 | 0.0 | 10.51 Comm | 0.01834 | 0.01834 | 0.01834 | 0.0 | 0.77 Output | 5.7638e-05 | 5.7638e-05 | 5.7638e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 10.61 Other | | 0.0206 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2108 ave 2108 max 2108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14908 ave 14908 max 14908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14908 Ave neighs/atom = 1.8635 Neighbor list builds = 90 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 318.290648279924, Press = 54.8445929751752 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.896 | 6.896 | 6.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -173351.89 -173351.89 -173681.01 -173681.01 318.30961 318.30961 1409212.3 1409212.3 172.16469 172.16469 13000 -173347.04 -173347.04 -173648.03 -173648.03 291.10319 291.10319 1461331.6 1461331.6 219.09677 219.09677 Loop time of 2.34407 on 1 procs for 1000 steps with 8000 atoms Performance: 36.859 ns/day, 0.651 hours/ns, 426.608 timesteps/s, 3.413 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8387 | 1.8387 | 1.8387 | 0.0 | 78.44 Neigh | 0.21713 | 0.21713 | 0.21713 | 0.0 | 9.26 Comm | 0.016842 | 0.016842 | 0.016842 | 0.0 | 0.72 Output | 6.2507e-05 | 6.2507e-05 | 6.2507e-05 | 0.0 | 0.00 Modify | 0.2511 | 0.2511 | 0.2511 | 0.0 | 10.71 Other | | 0.02027 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2059 ave 2059 max 2059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15046 ave 15046 max 15046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15046 Ave neighs/atom = 1.88075 Neighbor list builds = 79 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.196911445182, Press = 50.2803337369582 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.821 | 6.821 | 6.821 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -173347.04 -173347.04 -173648.03 -173648.03 291.10319 291.10319 1461331.6 1461331.6 219.09677 219.09677 14000 -173358.09 -173358.09 -173684.15 -173684.15 315.35125 315.35125 1548049.6 1548049.6 132.50793 132.50793 Loop time of 2.38248 on 1 procs for 1000 steps with 8000 atoms Performance: 36.265 ns/day, 0.662 hours/ns, 419.731 timesteps/s, 3.358 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.845 | 1.845 | 1.845 | 0.0 | 77.44 Neigh | 0.24878 | 0.24878 | 0.24878 | 0.0 | 10.44 Comm | 0.017249 | 0.017249 | 0.017249 | 0.0 | 0.72 Output | 5.7548e-05 | 5.7548e-05 | 5.7548e-05 | 0.0 | 0.00 Modify | 0.25171 | 0.25171 | 0.25171 | 0.0 | 10.56 Other | | 0.01968 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2046 ave 2046 max 2046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14696 ave 14696 max 14696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14696 Ave neighs/atom = 1.837 Neighbor list builds = 91 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 318.013744704942, Press = 47.0402613726933 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 52 52 52 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.857 | 6.857 | 6.857 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -173358.09 -173358.09 -173684.15 -173684.15 315.35125 315.35125 1548049.6 1548049.6 132.50793 132.50793 15000 -173418.25 -173418.25 -173783.15 -173783.15 352.91923 352.91923 2009614.5 2009614.5 60.840303 60.840303 Loop time of 2.39789 on 1 procs for 1000 steps with 8000 atoms Performance: 36.032 ns/day, 0.666 hours/ns, 417.033 timesteps/s, 3.336 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8029 | 1.8029 | 1.8029 | 0.0 | 75.19 Neigh | 0.29968 | 0.29968 | 0.29968 | 0.0 | 12.50 Comm | 0.019333 | 0.019333 | 0.019333 | 0.0 | 0.81 Output | 5.8189e-05 | 5.8189e-05 | 5.8189e-05 | 0.0 | 0.00 Modify | 0.25498 | 0.25498 | 0.25498 | 0.0 | 10.63 Other | | 0.02092 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1880 ave 1880 max 1880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12982 ave 12982 max 12982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12982 Ave neighs/atom = 1.62275 Neighbor list builds = 115 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 317.935271372896, Press = 44.7588992223744 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 57 57 57 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.059 | 7.059 | 7.059 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -173418.25 -173418.25 -173783.15 -173783.15 352.91923 352.91923 2009614.5 2009614.5 60.840303 60.840303 16000 -173392.07 -173392.07 -173722.73 -173722.73 319.79977 319.79977 2597774.6 2597774.6 -68.787766 -68.787766 Loop time of 2.33194 on 1 procs for 1000 steps with 8000 atoms Performance: 37.051 ns/day, 0.648 hours/ns, 428.827 timesteps/s, 3.431 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7496 | 1.7496 | 1.7496 | 0.0 | 75.03 Neigh | 0.29897 | 0.29897 | 0.29897 | 0.0 | 12.82 Comm | 0.018713 | 0.018713 | 0.018713 | 0.0 | 0.80 Output | 5.9191e-05 | 5.9191e-05 | 5.9191e-05 | 0.0 | 0.00 Modify | 0.24401 | 0.24401 | 0.24401 | 0.0 | 10.46 Other | | 0.02055 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1691 ave 1691 max 1691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11938 ave 11938 max 11938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11938 Ave neighs/atom = 1.49225 Neighbor list builds = 120 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 317.806445917481, Press = 42.5572564115292 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 62 62 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.296 | 7.296 | 7.296 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -173392.07 -173392.07 -173722.73 -173722.73 319.79977 319.79977 2597774.6 2597774.6 -68.787766 -68.787766 17000 -173454.65 -173454.65 -173784.4 -173784.4 318.92158 318.92158 3189100.3 3189100.3 -17.285758 -17.285758 Loop time of 2.26975 on 1 procs for 1000 steps with 8000 atoms Performance: 38.066 ns/day, 0.630 hours/ns, 440.578 timesteps/s, 3.525 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7245 | 1.7245 | 1.7245 | 0.0 | 75.98 Neigh | 0.26482 | 0.26482 | 0.26482 | 0.0 | 11.67 Comm | 0.017067 | 0.017067 | 0.017067 | 0.0 | 0.75 Output | 8.1092e-05 | 8.1092e-05 | 8.1092e-05 | 0.0 | 0.00 Modify | 0.24272 | 0.24272 | 0.24272 | 0.0 | 10.69 Other | | 0.02055 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1582 ave 1582 max 1582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11164 ave 11164 max 11164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11164 Ave neighs/atom = 1.3955 Neighbor list builds = 109 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.614124864408, Press = 40.3747804221053 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 66 66 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.513 | 7.513 | 7.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -173454.65 -173454.65 -173784.4 -173784.4 318.92158 318.92158 3189100.3 3189100.3 -17.285758 -17.285758 18000 -173466.22 -173466.22 -173784.02 -173784.02 307.36277 307.36277 3781177.2 3781177.2 -5.7573145 -5.7573145 Loop time of 2.35237 on 1 procs for 1000 steps with 8000 atoms Performance: 36.729 ns/day, 0.653 hours/ns, 425.103 timesteps/s, 3.401 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8054 | 1.8054 | 1.8054 | 0.0 | 76.75 Neigh | 0.24585 | 0.24585 | 0.24585 | 0.0 | 10.45 Comm | 0.015754 | 0.015754 | 0.015754 | 0.0 | 0.67 Output | 7.2556e-05 | 7.2556e-05 | 7.2556e-05 | 0.0 | 0.00 Modify | 0.26491 | 0.26491 | 0.26491 | 0.0 | 11.26 Other | | 0.0204 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1475 ave 1475 max 1475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10990 ave 10990 max 10990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10990 Ave neighs/atom = 1.37375 Neighbor list builds = 96 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.398305256006, Press = 38.2251686560017 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 70 70 70 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.756 | 7.756 | 7.756 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -173466.22 -173466.22 -173784.02 -173784.02 307.36277 307.36277 3781177.2 3781177.2 -5.7573145 -5.7573145 19000 -173439.62 -173439.62 -173767.24 -173767.24 316.86434 316.86434 4273305.7 4273305.7 -8.2687972 -8.2687972 Loop time of 2.52559 on 1 procs for 1000 steps with 8000 atoms Performance: 34.210 ns/day, 0.702 hours/ns, 395.947 timesteps/s, 3.168 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9342 | 1.9342 | 1.9342 | 0.0 | 76.58 Neigh | 0.26561 | 0.26561 | 0.26561 | 0.0 | 10.52 Comm | 0.016482 | 0.016482 | 0.016482 | 0.0 | 0.65 Output | 6.0213e-05 | 6.0213e-05 | 6.0213e-05 | 0.0 | 0.00 Modify | 0.28782 | 0.28782 | 0.28782 | 0.0 | 11.40 Other | | 0.02143 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1398 ave 1398 max 1398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10748 ave 10748 max 10748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10748 Ave neighs/atom = 1.3435 Neighbor list builds = 96 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.219496962542, Press = 36.1750418006378 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 73 73 73 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.956 | 7.956 | 7.956 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -173439.62 -173439.62 -173767.24 -173767.24 316.86434 316.86434 4273305.7 4273305.7 -8.2687972 -8.2687972 20000 -173400.32 -173400.32 -173737.61 -173737.61 326.21506 326.21506 4693105.9 4693105.9 5.5468618 5.5468618 Loop time of 2.1867 on 1 procs for 1000 steps with 8000 atoms Performance: 39.512 ns/day, 0.607 hours/ns, 457.311 timesteps/s, 3.658 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6915 | 1.6915 | 1.6915 | 0.0 | 77.36 Neigh | 0.21223 | 0.21223 | 0.21223 | 0.0 | 9.71 Comm | 0.013801 | 0.013801 | 0.013801 | 0.0 | 0.63 Output | 5.6656e-05 | 5.6656e-05 | 5.6656e-05 | 0.0 | 0.00 Modify | 0.25038 | 0.25038 | 0.25038 | 0.0 | 11.45 Other | | 0.0187 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1357 ave 1357 max 1357 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10620 Ave neighs/atom = 1.3275 Neighbor list builds = 90 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 317.073714658849, Press = 34.3250027045499 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 75 75 75 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.099 | 8.099 | 8.099 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -173400.32 -173400.32 -173737.61 -173737.61 326.21506 326.21506 4693105.9 4693105.9 5.5468618 5.5468618 21000 -173416.1 -173416.1 -173739.02 -173739.02 312.31151 312.31151 5142988.6 5142988.6 25.916131 25.916131 Loop time of 2.17201 on 1 procs for 1000 steps with 8000 atoms Performance: 39.779 ns/day, 0.603 hours/ns, 460.404 timesteps/s, 3.683 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6807 | 1.6807 | 1.6807 | 0.0 | 77.38 Neigh | 0.2076 | 0.2076 | 0.2076 | 0.0 | 9.56 Comm | 0.013504 | 0.013504 | 0.013504 | 0.0 | 0.62 Output | 5.5133e-05 | 5.5133e-05 | 5.5133e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 11.59 Other | | 0.01853 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1320 ave 1320 max 1320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10512 ave 10512 max 10512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10512 Ave neighs/atom = 1.314 Neighbor list builds = 88 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.947404952677, Press = 32.6724689649884 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 77 77 77 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.249 | 8.249 | 8.249 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -173416.1 -173416.1 -173739.02 -173739.02 312.31151 312.31151 5142988.6 5142988.6 25.916131 25.916131 22000 -173431.3 -173431.3 -173759.17 -173759.17 317.10668 317.10668 5751766.9 5751766.9 -37.727608 -37.727608 Loop time of 2.17292 on 1 procs for 1000 steps with 8000 atoms Performance: 39.762 ns/day, 0.604 hours/ns, 460.210 timesteps/s, 3.682 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6792 | 1.6792 | 1.6792 | 0.0 | 77.28 Neigh | 0.21348 | 0.21348 | 0.21348 | 0.0 | 9.82 Comm | 0.013182 | 0.013182 | 0.013182 | 0.0 | 0.61 Output | 5.855e-05 | 5.855e-05 | 5.855e-05 | 0.0 | 0.00 Modify | 0.24836 | 0.24836 | 0.24836 | 0.0 | 11.43 Other | | 0.01862 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1269 ave 1269 max 1269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10372 ave 10372 max 10372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10372 Ave neighs/atom = 1.2965 Neighbor list builds = 89 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.830310755448, Press = 31.1729729107503 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.488 | 8.488 | 8.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -173431.3 -173431.3 -173759.17 -173759.17 317.10668 317.10668 5751766.9 5751766.9 -37.727608 -37.727608 23000 -173431.9 -173431.9 -173737.57 -173737.57 295.62839 295.62839 5982532.9 5982532.9 -6.3271324 -6.3271324 Loop time of 2.15905 on 1 procs for 1000 steps with 8000 atoms Performance: 40.018 ns/day, 0.600 hours/ns, 463.167 timesteps/s, 3.705 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6729 | 1.6729 | 1.6729 | 0.0 | 77.48 Neigh | 0.21304 | 0.21304 | 0.21304 | 0.0 | 9.87 Comm | 0.013 | 0.013 | 0.013 | 0.0 | 0.60 Output | 6.0644e-05 | 6.0644e-05 | 6.0644e-05 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 11.18 Other | | 0.01874 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1245 ave 1245 max 1245 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10330 ave 10330 max 10330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10330 Ave neighs/atom = 1.29125 Neighbor list builds = 89 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.696359350169, Press = 29.7756908394352 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 81 81 81 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.571 | 8.571 | 8.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -173431.9 -173431.9 -173737.57 -173737.57 295.62839 295.62839 5982532.9 5982532.9 -6.3271324 -6.3271324 24000 -173441.23 -173441.23 -173768.04 -173768.04 316.07436 316.07436 5607304.6 5607304.6 1.8929617 1.8929617 Loop time of 2.66067 on 1 procs for 1000 steps with 8000 atoms Performance: 32.473 ns/day, 0.739 hours/ns, 375.845 timesteps/s, 3.007 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.055 | 2.055 | 2.055 | 0.0 | 77.24 Neigh | 0.25888 | 0.25888 | 0.25888 | 0.0 | 9.73 Comm | 0.01587 | 0.01587 | 0.01587 | 0.0 | 0.60 Output | 6.2628e-05 | 6.2628e-05 | 6.2628e-05 | 0.0 | 0.00 Modify | 0.30787 | 0.30787 | 0.30787 | 0.0 | 11.57 Other | | 0.02298 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1261 ave 1261 max 1261 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10468 ave 10468 max 10468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10468 Ave neighs/atom = 1.3085 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.56124581163, Press = 28.48741674827 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.488 | 8.488 | 8.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -173441.23 -173441.23 -173768.04 -173768.04 316.07436 316.07436 5607304.6 5607304.6 1.8929617 1.8929617 25000 -173427.98 -173427.98 -173752.03 -173752.03 313.41058 313.41058 6420350.9 6420350.9 55.021302 55.021302 Loop time of 2.67099 on 1 procs for 1000 steps with 8000 atoms Performance: 32.348 ns/day, 0.742 hours/ns, 374.394 timesteps/s, 2.995 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.072 | 2.072 | 2.072 | 0.0 | 77.57 Neigh | 0.25603 | 0.25603 | 0.25603 | 0.0 | 9.59 Comm | 0.017153 | 0.017153 | 0.017153 | 0.0 | 0.64 Output | 6.9641e-05 | 6.9641e-05 | 6.9641e-05 | 0.0 | 0.00 Modify | 0.30342 | 0.30342 | 0.30342 | 0.0 | 11.36 Other | | 0.02235 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1190 ave 1190 max 1190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10400 ave 10400 max 10400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10400 Ave neighs/atom = 1.3 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.454626214514, Press = 27.3239999655647 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 83 83 83 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.744 | 8.744 | 8.744 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -173427.98 -173427.98 -173752.03 -173752.03 313.41058 313.41058 6420350.9 6420350.9 55.021302 55.021302 26000 -173419.5 -173419.5 -173738.66 -173738.66 308.67309 308.67309 5608804.6 5608804.6 45.972538 45.972538 Loop time of 2.25929 on 1 procs for 1000 steps with 8000 atoms Performance: 38.242 ns/day, 0.628 hours/ns, 442.617 timesteps/s, 3.541 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7388 | 1.7388 | 1.7388 | 0.0 | 76.96 Neigh | 0.24415 | 0.24415 | 0.24415 | 0.0 | 10.81 Comm | 0.014257 | 0.014257 | 0.014257 | 0.0 | 0.63 Output | 0.00012058 | 0.00012058 | 0.00012058 | 0.0 | 0.01 Modify | 0.24187 | 0.24187 | 0.24187 | 0.0 | 10.71 Other | | 0.02008 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1235 ave 1235 max 1235 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10602 ave 10602 max 10602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10602 Ave neighs/atom = 1.32525 Neighbor list builds = 97 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.373420025452, Press = 26.2167678823905 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.487 | 8.487 | 8.487 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -173419.5 -173419.5 -173738.66 -173738.66 308.67309 308.67309 5608804.6 5608804.6 45.972538 45.972538 27000 -173406.22 -173406.22 -173727.79 -173727.79 311.00538 311.00538 5616791.9 5616791.9 15.977022 15.977022 Loop time of 2.18515 on 1 procs for 1000 steps with 8000 atoms Performance: 39.540 ns/day, 0.607 hours/ns, 457.634 timesteps/s, 3.661 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6955 | 1.6955 | 1.6955 | 0.0 | 77.59 Neigh | 0.20735 | 0.20735 | 0.20735 | 0.0 | 9.49 Comm | 0.012675 | 0.012675 | 0.012675 | 0.0 | 0.58 Output | 8.4298e-05 | 8.4298e-05 | 8.4298e-05 | 0.0 | 0.00 Modify | 0.25001 | 0.25001 | 0.25001 | 0.0 | 11.44 Other | | 0.01951 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1260 ave 1260 max 1260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10654 Ave neighs/atom = 1.33175 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.281655021813, Press = 25.2071608156228 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.488 | 8.488 | 8.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -173406.22 -173406.22 -173727.79 -173727.79 311.00538 311.00538 5616791.9 5616791.9 15.977022 15.977022 28000 -173524 -173524 -173866.64 -173866.64 331.38765 331.38765 6505529.8 6505529.8 46.595037 46.595037 Loop time of 2.33645 on 1 procs for 1000 steps with 8000 atoms Performance: 36.979 ns/day, 0.649 hours/ns, 427.999 timesteps/s, 3.424 Matom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8208 | 1.8208 | 1.8208 | 0.0 | 77.93 Neigh | 0.2275 | 0.2275 | 0.2275 | 0.0 | 9.74 Comm | 0.015409 | 0.015409 | 0.015409 | 0.0 | 0.66 Output | 8.5792e-05 | 8.5792e-05 | 8.5792e-05 | 0.0 | 0.00 Modify | 0.25262 | 0.25262 | 0.25262 | 0.0 | 10.81 Other | | 0.02007 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1222 ave 1222 max 1222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10418 ave 10418 max 10418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10418 Ave neighs/atom = 1.30225 Neighbor list builds = 88 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.23420559736, Press = 24.300039678298 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.834 | 8.834 | 8.834 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -173524 -173524 -173866.64 -173866.64 331.38765 331.38765 6505529.8 6505529.8 46.595037 46.595037 29000 -173520.96 -173520.96 -173846.69 -173846.69 315.03092 315.03092 6328112.3 6328112.3 -19.015894 -19.015894 Loop time of 2.24599 on 1 procs for 1000 steps with 8000 atoms Performance: 38.469 ns/day, 0.624 hours/ns, 445.237 timesteps/s, 3.562 Matom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.684 | 1.684 | 1.684 | 0.0 | 74.98 Neigh | 0.27345 | 0.27345 | 0.27345 | 0.0 | 12.18 Comm | 0.014019 | 0.014019 | 0.014019 | 0.0 | 0.62 Output | 8.9127e-05 | 8.9127e-05 | 8.9127e-05 | 0.0 | 0.00 Modify | 0.24481 | 0.24481 | 0.24481 | 0.0 | 10.90 Other | | 0.02958 | | | 1.32 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1201 ave 1201 max 1201 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10506 ave 10506 max 10506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10506 Ave neighs/atom = 1.31325 Neighbor list builds = 102 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.17036754483, Press = 23.4217478858193 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 83 83 83 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.744 | 8.744 | 8.744 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -173520.96 -173520.96 -173846.69 -173846.69 315.03092 315.03092 6328112.3 6328112.3 -19.015894 -19.015894 30000 -173458.1 -173458.1 -173788.51 -173788.51 319.5615 319.5615 6142668.5 6142668.5 7.1874182 7.1874182 Loop time of 2.19327 on 1 procs for 1000 steps with 8000 atoms Performance: 39.393 ns/day, 0.609 hours/ns, 455.941 timesteps/s, 3.648 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6987 | 1.6987 | 1.6987 | 0.0 | 77.45 Neigh | 0.21003 | 0.21003 | 0.21003 | 0.0 | 9.58 Comm | 0.012968 | 0.012968 | 0.012968 | 0.0 | 0.59 Output | 0.00012064 | 0.00012064 | 0.00012064 | 0.0 | 0.01 Modify | 0.25115 | 0.25115 | 0.25115 | 0.0 | 11.45 Other | | 0.02029 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1230 ave 1230 max 1230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10630 ave 10630 max 10630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10630 Ave neighs/atom = 1.32875 Neighbor list builds = 84 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.081208925541, Press = 22.6144818707853 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 82 82 82 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -173458.1 -173458.1 -173788.51 -173788.51 319.5615 319.5615 6142668.5 6142668.5 7.1874182 7.1874182 31000 -173449.78 -173449.78 -173780.99 -173780.99 320.33911 320.33911 5817582.6 5817582.6 13.244365 13.244365 Loop time of 2.75781 on 1 procs for 1000 steps with 8000 atoms Performance: 31.329 ns/day, 0.766 hours/ns, 362.607 timesteps/s, 2.901 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0826 | 2.0826 | 2.0826 | 0.0 | 75.52 Neigh | 0.32512 | 0.32512 | 0.32512 | 0.0 | 11.79 Comm | 0.017227 | 0.017227 | 0.017227 | 0.0 | 0.62 Output | 0.00012817 | 0.00012817 | 0.00012817 | 0.0 | 0.00 Modify | 0.30909 | 0.30909 | 0.30909 | 0.0 | 11.21 Other | | 0.02367 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1257 ave 1257 max 1257 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10656 ave 10656 max 10656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10656 Ave neighs/atom = 1.332 Neighbor list builds = 106 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.007765437176, Press = 21.8386098164715 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 81 81 81 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.571 | 8.571 | 8.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -173449.78 -173449.78 -173780.99 -173780.99 320.33911 320.33911 5817582.6 5817582.6 13.244365 13.244365 32000 -173375 -173375 -173704.48 -173704.48 318.66419 318.66419 5932965.5 5932965.5 17.898355 17.898355 Loop time of 2.83482 on 1 procs for 1000 steps with 8000 atoms Performance: 30.478 ns/day, 0.787 hours/ns, 352.757 timesteps/s, 2.822 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0986 | 2.0986 | 2.0986 | 0.0 | 74.03 Neigh | 0.37822 | 0.37822 | 0.37822 | 0.0 | 13.34 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 0.68 Output | 0.00013201 | 0.00013201 | 0.00013201 | 0.0 | 0.00 Modify | 0.31352 | 0.31352 | 0.31352 | 0.0 | 11.06 Other | | 0.02493 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1241 ave 1241 max 1241 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10626 ave 10626 max 10626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10626 Ave neighs/atom = 1.32825 Neighbor list builds = 120 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.976523012324, Press = 21.1712368946 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 81 81 81 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.571 | 8.571 | 8.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -173375 -173375 -173704.48 -173704.48 318.66419 318.66419 5932965.5 5932965.5 17.898355 17.898355 33000 -173377.92 -173377.92 -173699.07 -173699.07 310.60867 310.60867 7487742.6 7487742.6 -3.0911674 -3.0911674 Loop time of 2.50748 on 1 procs for 1000 steps with 8000 atoms Performance: 34.457 ns/day, 0.697 hours/ns, 398.807 timesteps/s, 3.190 Matom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8148 | 1.8148 | 1.8148 | 0.0 | 72.38 Neigh | 0.38342 | 0.38342 | 0.38342 | 0.0 | 15.29 Comm | 0.018394 | 0.018394 | 0.018394 | 0.0 | 0.73 Output | 8.7774e-05 | 8.7774e-05 | 8.7774e-05 | 0.0 | 0.00 Modify | 0.26709 | 0.26709 | 0.26709 | 0.0 | 10.65 Other | | 0.02369 | | | 0.94 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1153 ave 1153 max 1153 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10324 ave 10324 max 10324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10324 Ave neighs/atom = 1.2905 Neighbor list builds = 126 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.905460754572, Press = 20.6188803724566 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 88 88 88 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.212 | 9.212 | 9.212 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -173377.92 -173377.92 -173699.07 -173699.07 310.60867 310.60867 7487742.6 7487742.6 -3.0911674 -3.0911674 34000 -173372.45 -173372.45 -173701.7 -173701.7 318.43309 318.43309 9132694.8 9132694.8 -2.0456904 -2.0456904 Loop time of 2.30066 on 1 procs for 1000 steps with 8000 atoms Performance: 37.554 ns/day, 0.639 hours/ns, 434.657 timesteps/s, 3.477 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6581 | 1.6581 | 1.6581 | 0.0 | 72.07 Neigh | 0.36678 | 0.36678 | 0.36678 | 0.0 | 15.94 Comm | 0.015025 | 0.015025 | 0.015025 | 0.0 | 0.65 Output | 8.4859e-05 | 8.4859e-05 | 8.4859e-05 | 0.0 | 0.00 Modify | 0.2393 | 0.2393 | 0.2393 | 0.0 | 10.40 Other | | 0.02138 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1065 ave 1065 max 1065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10154 ave 10154 max 10154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10154 Ave neighs/atom = 1.26925 Neighbor list builds = 118 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.836259043311, Press = 20.0505348638995 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 94 94 94 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.845 | 9.845 | 9.845 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -173372.45 -173372.45 -173701.7 -173701.7 318.43309 318.43309 9132694.8 9132694.8 -2.0456904 -2.0456904 35000 -173375.64 -173375.64 -173701.61 -173701.61 315.26828 315.26828 10595904 10595904 1.5867017 1.5867017 Loop time of 2.22275 on 1 procs for 1000 steps with 8000 atoms Performance: 38.871 ns/day, 0.617 hours/ns, 449.893 timesteps/s, 3.599 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6532 | 1.6532 | 1.6532 | 0.0 | 74.38 Neigh | 0.28499 | 0.28499 | 0.28499 | 0.0 | 12.82 Comm | 0.012451 | 0.012451 | 0.012451 | 0.0 | 0.56 Output | 0.00012183 | 0.00012183 | 0.00012183 | 0.0 | 0.01 Modify | 0.25144 | 0.25144 | 0.25144 | 0.0 | 11.31 Other | | 0.02055 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 989 ave 989 max 989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10088 ave 10088 max 10088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10088 Ave neighs/atom = 1.261 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.756027352027, Press = 19.495243198411 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 98 98 98 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -173375.64 -173375.64 -173701.61 -173701.61 315.26828 315.26828 10595904 10595904 1.5867017 1.5867017 36000 -173382.45 -173382.45 -173694.29 -173694.29 301.59879 301.59879 12122736 12122736 -12.755502 -12.755502 Loop time of 2.19309 on 1 procs for 1000 steps with 8000 atoms Performance: 39.396 ns/day, 0.609 hours/ns, 455.977 timesteps/s, 3.648 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6511 | 1.6511 | 1.6511 | 0.0 | 75.29 Neigh | 0.26112 | 0.26112 | 0.26112 | 0.0 | 11.91 Comm | 0.011509 | 0.011509 | 0.011509 | 0.0 | 0.52 Output | 8.6623e-05 | 8.6623e-05 | 8.6623e-05 | 0.0 | 0.00 Modify | 0.24932 | 0.24932 | 0.24932 | 0.0 | 11.37 Other | | 0.01991 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 931 ave 931 max 931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9976 Ave neighs/atom = 1.247 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.677972435581, Press = 18.9501665415819 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -173382.45 -173382.45 -173694.29 -173694.29 301.59879 301.59879 12122736 12122736 -12.755502 -12.755502 37000 -173384.75 -173384.75 -173705.52 -173705.52 310.23809 310.23809 13354284 13354284 -13.254882 -13.254882 Loop time of 2.20285 on 1 procs for 1000 steps with 8000 atoms Performance: 39.222 ns/day, 0.612 hours/ns, 453.957 timesteps/s, 3.632 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.653 | 1.653 | 1.653 | 0.0 | 75.04 Neigh | 0.26733 | 0.26733 | 0.26733 | 0.0 | 12.14 Comm | 0.011415 | 0.011415 | 0.011415 | 0.0 | 0.52 Output | 0.00012285 | 0.00012285 | 0.00012285 | 0.0 | 0.01 Modify | 0.25093 | 0.25093 | 0.25093 | 0.0 | 11.39 Other | | 0.02004 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 921 ave 921 max 921 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9920 ave 9920 max 9920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9920 Ave neighs/atom = 1.24 Neighbor list builds = 85 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.613779015062, Press = 18.4332568167374 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 106 106 106 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.36 | 11.36 | 11.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -173384.75 -173384.75 -173705.52 -173705.52 310.23809 310.23809 13354284 13354284 -13.254882 -13.254882 38000 -173368.44 -173368.44 -173679.5 -173679.5 300.84501 300.84501 12426353 12426353 -8.9958647 -8.9958647 Loop time of 2.2521 on 1 procs for 1000 steps with 8000 atoms Performance: 38.364 ns/day, 0.626 hours/ns, 444.031 timesteps/s, 3.552 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6515 | 1.6515 | 1.6515 | 0.0 | 73.33 Neigh | 0.31799 | 0.31799 | 0.31799 | 0.0 | 14.12 Comm | 0.011613 | 0.011613 | 0.011613 | 0.0 | 0.52 Output | 8.3136e-05 | 8.3136e-05 | 8.3136e-05 | 0.0 | 0.00 Modify | 0.25053 | 0.25053 | 0.25053 | 0.0 | 11.12 Other | | 0.02035 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 920 ave 920 max 920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9976 Ave neighs/atom = 1.247 Neighbor list builds = 91 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.557313204858, Press = 17.9361377905898 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 104 104 104 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -173368.44 -173368.44 -173679.5 -173679.5 300.84501 300.84501 12426353 12426353 -8.9958647 -8.9958647 39000 -173381.82 -173381.82 -173694.31 -173694.31 302.22828 302.22828 11020350 11020350 20.450772 20.450772 Loop time of 2.28299 on 1 procs for 1000 steps with 8000 atoms Performance: 37.845 ns/day, 0.634 hours/ns, 438.023 timesteps/s, 3.504 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6522 | 1.6522 | 1.6522 | 0.0 | 72.37 Neigh | 0.34783 | 0.34783 | 0.34783 | 0.0 | 15.24 Comm | 0.012934 | 0.012934 | 0.012934 | 0.0 | 0.57 Output | 0.00012121 | 0.00012121 | 0.00012121 | 0.0 | 0.01 Modify | 0.2494 | 0.2494 | 0.2494 | 0.0 | 10.92 Other | | 0.02046 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 963 ave 963 max 963 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10052 ave 10052 max 10052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10052 Ave neighs/atom = 1.2565 Neighbor list builds = 106 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.502518661146, Press = 17.4582776029756 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 100 100 100 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -173381.82 -173381.82 -173694.31 -173694.31 302.22828 302.22828 11020350 11020350 20.450772 20.450772 40000 -173381.04 -173381.04 -173714.74 -173714.74 322.73459 322.73459 10302829 10302829 29.557879 29.557879 Loop time of 2.23885 on 1 procs for 1000 steps with 8000 atoms Performance: 38.591 ns/day, 0.622 hours/ns, 446.657 timesteps/s, 3.573 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6505 | 1.6505 | 1.6505 | 0.0 | 73.72 Neigh | 0.30533 | 0.30533 | 0.30533 | 0.0 | 13.64 Comm | 0.012309 | 0.012309 | 0.012309 | 0.0 | 0.55 Output | 6.2807e-05 | 6.2807e-05 | 6.2807e-05 | 0.0 | 0.00 Modify | 0.25014 | 0.25014 | 0.25014 | 0.0 | 11.17 Other | | 0.02055 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1004 ave 1004 max 1004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10080 ave 10080 max 10080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10080 Ave neighs/atom = 1.26 Neighbor list builds = 94 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.449027475087, Press = 17.009604766985 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 98 98 98 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -173381.04 -173381.04 -173714.74 -173714.74 322.73459 322.73459 10302829 10302829 29.557879 29.557879 41000 -173383.32 -173383.32 -173705.11 -173705.11 311.22946 311.22946 10462986 10462986 15.847696 15.847696 Loop time of 2.15406 on 1 procs for 1000 steps with 8000 atoms Performance: 40.110 ns/day, 0.598 hours/ns, 464.240 timesteps/s, 3.714 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6601 | 1.6601 | 1.6601 | 0.0 | 77.07 Neigh | 0.2137 | 0.2137 | 0.2137 | 0.0 | 9.92 Comm | 0.010835 | 0.010835 | 0.010835 | 0.0 | 0.50 Output | 6.1746e-05 | 6.1746e-05 | 6.1746e-05 | 0.0 | 0.00 Modify | 0.24994 | 0.24994 | 0.24994 | 0.0 | 11.60 Other | | 0.01946 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 979 ave 979 max 979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10082 ave 10082 max 10082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10082 Ave neighs/atom = 1.26025 Neighbor list builds = 77 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.389351195387, Press = 16.5848986090384 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 98 98 98 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -173383.32 -173383.32 -173705.11 -173705.11 311.22946 311.22946 10462986 10462986 15.847696 15.847696 42000 -173381.35 -173381.35 -173695.68 -173695.68 304.00816 304.00816 9864392.9 9864392.9 20.698693 20.698693 Loop time of 2.44351 on 1 procs for 1000 steps with 8000 atoms Performance: 35.359 ns/day, 0.679 hours/ns, 409.247 timesteps/s, 3.274 Matom-step/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8734 | 1.8734 | 1.8734 | 0.0 | 76.67 Neigh | 0.24907 | 0.24907 | 0.24907 | 0.0 | 10.19 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.61 Output | 9.6401e-05 | 9.6401e-05 | 9.6401e-05 | 0.0 | 0.00 Modify | 0.28096 | 0.28096 | 0.28096 | 0.0 | 11.50 Other | | 0.02497 | | | 1.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 997 ave 997 max 997 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10126 ave 10126 max 10126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10126 Ave neighs/atom = 1.26575 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.34979609729, Press = 16.1785965296812 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 96 96 96 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.07 | 10.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -173381.35 -173381.35 -173695.68 -173695.68 304.00816 304.00816 9864392.9 9864392.9 20.698693 20.698693 43000 -173382.71 -173382.71 -173693.06 -173693.06 300.16131 300.16131 9232605.7 9232605.7 20.131391 20.131391 Loop time of 2.16036 on 1 procs for 1000 steps with 8000 atoms Performance: 39.993 ns/day, 0.600 hours/ns, 462.886 timesteps/s, 3.703 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6569 | 1.6569 | 1.6569 | 0.0 | 76.69 Neigh | 0.2354 | 0.2354 | 0.2354 | 0.0 | 10.90 Comm | 0.011405 | 0.011405 | 0.011405 | 0.0 | 0.53 Output | 0.00012139 | 0.00012139 | 0.00012139 | 0.0 | 0.01 Modify | 0.23614 | 0.23614 | 0.23614 | 0.0 | 10.93 Other | | 0.02041 | | | 0.94 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1042 ave 1042 max 1042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10244 ave 10244 max 10244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10244 Ave neighs/atom = 1.2805 Neighbor list builds = 83 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.309193147208, Press = 15.7888214371406 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 94 94 94 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.845 | 9.845 | 9.845 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -173382.71 -173382.71 -173693.06 -173693.06 300.16131 300.16131 9232605.7 9232605.7 20.131391 20.131391 44000 -173369.11 -173369.11 -173677.82 -173677.82 298.56529 298.56529 8978429.7 8978429.7 15.869172 15.869172 Loop time of 2.28164 on 1 procs for 1000 steps with 8000 atoms Performance: 37.868 ns/day, 0.634 hours/ns, 438.282 timesteps/s, 3.506 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7484 | 1.7484 | 1.7484 | 0.0 | 76.63 Neigh | 0.24592 | 0.24592 | 0.24592 | 0.0 | 10.78 Comm | 0.012063 | 0.012063 | 0.012063 | 0.0 | 0.53 Output | 8.2585e-05 | 8.2585e-05 | 8.2585e-05 | 0.0 | 0.00 Modify | 0.25299 | 0.25299 | 0.25299 | 0.0 | 11.09 Other | | 0.02221 | | | 0.97 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1050 ave 1050 max 1050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10276 ave 10276 max 10276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10276 Ave neighs/atom = 1.2845 Neighbor list builds = 78 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.269340034761, Press = 15.4197086433302 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 93 93 93 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -173369.11 -173369.11 -173677.82 -173677.82 298.56529 298.56529 8978429.7 8978429.7 15.869172 15.869172 45000 -173378.24 -173378.24 -173687.07 -173687.07 298.69145 298.69145 8644425.6 8644425.6 -9.8345263 -9.8345263 Loop time of 2.16629 on 1 procs for 1000 steps with 8000 atoms Performance: 39.884 ns/day, 0.602 hours/ns, 461.618 timesteps/s, 3.693 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6585 | 1.6585 | 1.6585 | 0.0 | 76.56 Neigh | 0.238 | 0.238 | 0.238 | 0.0 | 10.99 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 0.57 Output | 7.9309e-05 | 7.9309e-05 | 7.9309e-05 | 0.0 | 0.00 Modify | 0.237 | 0.237 | 0.237 | 0.0 | 10.94 Other | | 0.02045 | | | 0.94 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10276 ave 10276 max 10276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10276 Ave neighs/atom = 1.2845 Neighbor list builds = 89 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.23170609107, Press = 15.0705708262884 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 92 92 92 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.625 | 9.625 | 9.625 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -173378.24 -173378.24 -173687.07 -173687.07 298.69145 298.69145 8644425.6 8644425.6 -9.8345263 -9.8345263 46000 -173382.03 -173382.03 -173696.41 -173696.41 304.04909 304.04909 7444349.9 7444349.9 -24.336088 -24.336088 Loop time of 2.14387 on 1 procs for 1000 steps with 8000 atoms Performance: 40.301 ns/day, 0.596 hours/ns, 466.445 timesteps/s, 3.732 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6562 | 1.6562 | 1.6562 | 0.0 | 77.25 Neigh | 0.21987 | 0.21987 | 0.21987 | 0.0 | 10.26 Comm | 0.011705 | 0.011705 | 0.011705 | 0.0 | 0.55 Output | 7.6834e-05 | 7.6834e-05 | 7.6834e-05 | 0.0 | 0.00 Modify | 0.23599 | 0.23599 | 0.23599 | 0.0 | 11.01 Other | | 0.02001 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1113 ave 1113 max 1113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10460 ave 10460 max 10460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10460 Ave neighs/atom = 1.3075 Neighbor list builds = 84 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.210019994987, Press = 14.7267832726251 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 88 88 88 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.212 | 9.212 | 9.212 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -173382.03 -173382.03 -173696.41 -173696.41 304.04909 304.04909 7444349.9 7444349.9 -24.336088 -24.336088 47000 -173374.44 -173374.44 -173695.08 -173695.08 310.1113 310.1113 6450352.6 6450352.6 13.897363 13.897363 Loop time of 2.1386 on 1 procs for 1000 steps with 8000 atoms Performance: 40.400 ns/day, 0.594 hours/ns, 467.597 timesteps/s, 3.741 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6614 | 1.6614 | 1.6614 | 0.0 | 77.68 Neigh | 0.21029 | 0.21029 | 0.21029 | 0.0 | 9.83 Comm | 0.011902 | 0.011902 | 0.011902 | 0.0 | 0.56 Output | 5.8861e-05 | 5.8861e-05 | 5.8861e-05 | 0.0 | 0.00 Modify | 0.23529 | 0.23529 | 0.23529 | 0.0 | 11.00 Other | | 0.01969 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1171 ave 1171 max 1171 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10698 ave 10698 max 10698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10698 Ave neighs/atom = 1.33725 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.179891271604, Press = 14.3907375311366 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.833 | 8.833 | 8.833 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -173374.44 -173374.44 -173695.08 -173695.08 310.1113 310.1113 6450352.6 6450352.6 13.897363 13.897363 48000 -173340.42 -173340.42 -173658.99 -173658.99 308.10145 308.10145 5525610.3 5525610.3 22.718335 22.718335 Loop time of 2.15822 on 1 procs for 1000 steps with 8000 atoms Performance: 40.033 ns/day, 0.600 hours/ns, 463.345 timesteps/s, 3.707 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6748 | 1.6748 | 1.6748 | 0.0 | 77.60 Neigh | 0.21602 | 0.21602 | 0.21602 | 0.0 | 10.01 Comm | 0.012447 | 0.012447 | 0.012447 | 0.0 | 0.58 Output | 6.7036e-05 | 6.7036e-05 | 6.7036e-05 | 0.0 | 0.00 Modify | 0.23503 | 0.23503 | 0.23503 | 0.0 | 10.89 Other | | 0.0199 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1244 ave 1244 max 1244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11046 ave 11046 max 11046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11046 Ave neighs/atom = 1.38075 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.158060306152, Press = 14.0750384877661 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 79 79 79 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.406 | 8.406 | 8.406 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -173340.42 -173340.42 -173658.99 -173658.99 308.10145 308.10145 5525610.3 5525610.3 22.718335 22.718335 49000 -173369.32 -173369.32 -173696.05 -173696.05 316.00374 316.00374 4707225 4707225 16.738335 16.738335 Loop time of 2.16943 on 1 procs for 1000 steps with 8000 atoms Performance: 39.826 ns/day, 0.603 hours/ns, 460.950 timesteps/s, 3.688 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6845 | 1.6845 | 1.6845 | 0.0 | 77.65 Neigh | 0.21761 | 0.21761 | 0.21761 | 0.0 | 10.03 Comm | 0.012907 | 0.012907 | 0.012907 | 0.0 | 0.59 Output | 7.4419e-05 | 7.4419e-05 | 7.4419e-05 | 0.0 | 0.00 Modify | 0.23438 | 0.23438 | 0.23438 | 0.0 | 10.80 Other | | 0.01994 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1304 ave 1304 max 1304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11472 ave 11472 max 11472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11472 Ave neighs/atom = 1.434 Neighbor list builds = 90 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.1406705905, Press = 13.7790455270924 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 75 75 75 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.098 | 8.098 | 8.098 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -173369.32 -173369.32 -173696.05 -173696.05 316.00374 316.00374 4707225 4707225 16.738335 16.738335 50000 -173305.91 -173305.91 -173630.27 -173630.27 313.71225 313.71225 5049789.4 5049789.4 10.132467 10.132467 Loop time of 2.14388 on 1 procs for 1000 steps with 8000 atoms Performance: 40.301 ns/day, 0.596 hours/ns, 466.445 timesteps/s, 3.732 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6897 | 1.6897 | 1.6897 | 0.0 | 78.82 Neigh | 0.18832 | 0.18832 | 0.18832 | 0.0 | 8.78 Comm | 0.012118 | 0.012118 | 0.012118 | 0.0 | 0.57 Output | 0.00025257 | 0.00025257 | 0.00025257 | 0.0 | 0.01 Modify | 0.23413 | 0.23413 | 0.23413 | 0.0 | 10.92 Other | | 0.01933 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1264 ave 1264 max 1264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11238 ave 11238 max 11238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11238 Ave neighs/atom = 1.40475 Neighbor list builds = 78 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.130957086264, Press = 13.4855030901589 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 77 77 77 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.248 | 8.248 | 8.248 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -173305.91 -173305.91 -173630.27 -173630.27 313.71225 313.71225 5049789.4 5049789.4 10.132467 10.132467 51000 -173421.4 -173421.4 -173746.26 -173746.26 314.19487 314.19487 5955889.6 5955889.6 1.54904 1.54904 Loop time of 2.17868 on 1 procs for 1000 steps with 8000 atoms Performance: 39.657 ns/day, 0.605 hours/ns, 458.993 timesteps/s, 3.672 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6758 | 1.6758 | 1.6758 | 0.0 | 76.92 Neigh | 0.23535 | 0.23535 | 0.23535 | 0.0 | 10.80 Comm | 0.013258 | 0.013258 | 0.013258 | 0.0 | 0.61 Output | 0.00011014 | 0.00011014 | 0.00011014 | 0.0 | 0.01 Modify | 0.23402 | 0.23402 | 0.23402 | 0.0 | 10.74 Other | | 0.02012 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1204 ave 1204 max 1204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10820 ave 10820 max 10820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10820 Ave neighs/atom = 1.3525 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.133319418815, Press = 13.2174156193846 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 81 81 81 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.571 | 8.571 | 8.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -173421.4 -173421.4 -173746.26 -173746.26 314.19487 314.19487 5955889.6 5955889.6 1.54904 1.54904 52000 -173427.96 -173427.96 -173757.1 -173757.1 318.33095 318.33095 6901838.6 6901838.6 16.050073 16.050073 Loop time of 2.55654 on 1 procs for 1000 steps with 8000 atoms Performance: 33.796 ns/day, 0.710 hours/ns, 391.154 timesteps/s, 3.129 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8795 | 1.8795 | 1.8795 | 0.0 | 73.52 Neigh | 0.36965 | 0.36965 | 0.36965 | 0.0 | 14.46 Comm | 0.016696 | 0.016696 | 0.016696 | 0.0 | 0.65 Output | 7.5171e-05 | 7.5171e-05 | 7.5171e-05 | 0.0 | 0.00 Modify | 0.26761 | 0.26761 | 0.26761 | 0.0 | 10.47 Other | | 0.02303 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1140 ave 1140 max 1140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10620 Ave neighs/atom = 1.3275 Neighbor list builds = 123 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.115167211976, Press = 12.983496590643 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 85 85 85 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.925 | 8.925 | 8.925 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -173427.96 -173427.96 -173757.1 -173757.1 318.33095 318.33095 6901838.6 6901838.6 16.050073 16.050073 53000 -173380.3 -173380.3 -173704.88 -173704.88 313.92821 313.92821 8102861.3 8102861.3 0.34921142 0.34921142 Loop time of 2.62806 on 1 procs for 1000 steps with 8000 atoms Performance: 32.876 ns/day, 0.730 hours/ns, 380.509 timesteps/s, 3.044 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9574 | 1.9574 | 1.9574 | 0.0 | 74.48 Neigh | 0.35103 | 0.35103 | 0.35103 | 0.0 | 13.36 Comm | 0.016761 | 0.016761 | 0.016761 | 0.0 | 0.64 Output | 6.383e-05 | 6.383e-05 | 6.383e-05 | 0.0 | 0.00 Modify | 0.27933 | 0.27933 | 0.27933 | 0.0 | 10.63 Other | | 0.02345 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1092 ave 1092 max 1092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10436 ave 10436 max 10436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10436 Ave neighs/atom = 1.3045 Neighbor list builds = 109 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.09046238993, Press = 12.7609794239413 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 90 90 90 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.414 | 9.414 | 9.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -173380.3 -173380.3 -173704.88 -173704.88 313.92821 313.92821 8102861.3 8102861.3 0.34921142 0.34921142 54000 -173364.52 -173364.52 -173686.63 -173686.63 311.53518 311.53518 8888784.4 8888784.4 23.244167 23.244167 Loop time of 2.14327 on 1 procs for 1000 steps with 8000 atoms Performance: 40.312 ns/day, 0.595 hours/ns, 466.577 timesteps/s, 3.733 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6358 | 1.6358 | 1.6358 | 0.0 | 76.32 Neigh | 0.24044 | 0.24044 | 0.24044 | 0.0 | 11.22 Comm | 0.012366 | 0.012366 | 0.012366 | 0.0 | 0.58 Output | 5.828e-05 | 5.828e-05 | 5.828e-05 | 0.0 | 0.00 Modify | 0.23465 | 0.23465 | 0.23465 | 0.0 | 10.95 Other | | 0.01998 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1063 ave 1063 max 1063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10274 ave 10274 max 10274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10274 Ave neighs/atom = 1.28425 Neighbor list builds = 89 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.065188621335, Press = 12.5335118860124 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 93 93 93 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -173364.52 -173364.52 -173686.63 -173686.63 311.53518 311.53518 8888784.4 8888784.4 23.244167 23.244167 55000 -173367.35 -173367.35 -173699.36 -173699.36 321.1143 321.1143 9543634.5 9543634.5 -12.555582 -12.555582 Loop time of 2.11962 on 1 procs for 1000 steps with 8000 atoms Performance: 40.762 ns/day, 0.589 hours/ns, 471.783 timesteps/s, 3.774 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6346 | 1.6346 | 1.6346 | 0.0 | 77.12 Neigh | 0.2188 | 0.2188 | 0.2188 | 0.0 | 10.32 Comm | 0.01147 | 0.01147 | 0.01147 | 0.0 | 0.54 Output | 7.8968e-05 | 7.8968e-05 | 7.8968e-05 | 0.0 | 0.00 Modify | 0.23508 | 0.23508 | 0.23508 | 0.0 | 11.09 Other | | 0.01962 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1037 ave 1037 max 1037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10206 ave 10206 max 10206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10206 Ave neighs/atom = 1.27575 Neighbor list builds = 79 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.036962043109, Press = 12.2972589977425 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 95 95 95 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.958 | 9.958 | 9.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -173367.35 -173367.35 -173699.36 -173699.36 321.1143 321.1143 9543634.5 9543634.5 -12.555582 -12.555582 56000 -173356.81 -173356.81 -173666.74 -173666.74 299.74693 299.74693 9342222.7 9342222.7 14.458618 14.458618 Loop time of 2.0934 on 1 procs for 1000 steps with 8000 atoms Performance: 41.273 ns/day, 0.581 hours/ns, 477.692 timesteps/s, 3.822 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6366 | 1.6366 | 1.6366 | 0.0 | 78.18 Neigh | 0.19217 | 0.19217 | 0.19217 | 0.0 | 9.18 Comm | 0.010428 | 0.010428 | 0.010428 | 0.0 | 0.50 Output | 0.00011948 | 0.00011948 | 0.00011948 | 0.0 | 0.01 Modify | 0.2354 | 0.2354 | 0.2354 | 0.0 | 11.25 Other | | 0.01868 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1039 ave 1039 max 1039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10290 ave 10290 max 10290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10290 Ave neighs/atom = 1.28625 Neighbor list builds = 69 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.011375517961, Press = 12.0738272444137 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 94 94 94 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.845 | 9.845 | 9.845 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -173356.81 -173356.81 -173666.74 -173666.74 299.74693 299.74693 9342222.7 9342222.7 14.458618 14.458618 57000 -173386.23 -173386.23 -173693.37 -173693.37 297.04735 297.04735 10417570 10417570 8.252336 8.252336 Loop time of 2.24267 on 1 procs for 1000 steps with 8000 atoms Performance: 38.526 ns/day, 0.623 hours/ns, 445.898 timesteps/s, 3.567 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7113 | 1.7113 | 1.7113 | 0.0 | 76.31 Neigh | 0.25339 | 0.25339 | 0.25339 | 0.0 | 11.30 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 0.52 Output | 8.6712e-05 | 8.6712e-05 | 8.6712e-05 | 0.0 | 0.00 Modify | 0.24595 | 0.24595 | 0.24595 | 0.0 | 10.97 Other | | 0.0203 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1019 ave 1019 max 1019 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10150 ave 10150 max 10150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10150 Ave neighs/atom = 1.26875 Neighbor list builds = 80 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.991964478544, Press = 11.8600506470514 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 98 98 98 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -173386.23 -173386.23 -173693.37 -173693.37 297.04735 297.04735 10417570 10417570 8.252336 8.252336 58000 -173379.94 -173379.94 -173709.54 -173709.54 318.77345 318.77345 12158432 12158432 24.313492 24.313492 Loop time of 2.261 on 1 procs for 1000 steps with 8000 atoms Performance: 38.213 ns/day, 0.628 hours/ns, 442.283 timesteps/s, 3.538 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6281 | 1.6281 | 1.6281 | 0.0 | 72.01 Neigh | 0.36432 | 0.36432 | 0.36432 | 0.0 | 16.11 Comm | 0.012616 | 0.012616 | 0.012616 | 0.0 | 0.56 Output | 8.5841e-05 | 8.5841e-05 | 8.5841e-05 | 0.0 | 0.00 Modify | 0.23503 | 0.23503 | 0.23503 | 0.0 | 10.40 Other | | 0.02086 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 946 ave 946 max 946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9948 ave 9948 max 9948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9948 Ave neighs/atom = 1.2435 Neighbor list builds = 102 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.96950568472, Press = 11.6524560055078 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.95 | 10.95 | 10.95 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -173379.94 -173379.94 -173709.54 -173709.54 318.77345 318.77345 12158432 12158432 24.313492 24.313492 59000 -173368.7 -173368.7 -173687.15 -173687.15 307.9874 307.9874 10735522 10735522 -27.815402 -27.815402 Loop time of 2.21295 on 1 procs for 1000 steps with 8000 atoms Performance: 39.043 ns/day, 0.615 hours/ns, 451.885 timesteps/s, 3.615 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6237 | 1.6237 | 1.6237 | 0.0 | 73.37 Neigh | 0.32314 | 0.32314 | 0.32314 | 0.0 | 14.60 Comm | 0.011912 | 0.011912 | 0.011912 | 0.0 | 0.54 Output | 7.6594e-05 | 7.6594e-05 | 7.6594e-05 | 0.0 | 0.00 Modify | 0.23452 | 0.23452 | 0.23452 | 0.0 | 10.60 Other | | 0.01962 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 984 ave 984 max 984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10006 ave 10006 max 10006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10006 Ave neighs/atom = 1.25075 Neighbor list builds = 97 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.950997767312, Press = 11.4483088393836 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 99 99 99 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -173368.7 -173368.7 -173687.15 -173687.15 307.9874 307.9874 10735522 10735522 -27.815402 -27.815402 60000 -173369.8 -173369.8 -173683.67 -173683.67 303.56434 303.56434 9762028 9762028 18.03465 18.03465 Loop time of 2.20922 on 1 procs for 1000 steps with 8000 atoms Performance: 39.109 ns/day, 0.614 hours/ns, 452.649 timesteps/s, 3.621 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6294 | 1.6294 | 1.6294 | 0.0 | 73.75 Neigh | 0.3131 | 0.3131 | 0.3131 | 0.0 | 14.17 Comm | 0.011867 | 0.011867 | 0.011867 | 0.0 | 0.54 Output | 8.7654e-05 | 8.7654e-05 | 8.7654e-05 | 0.0 | 0.00 Modify | 0.23523 | 0.23523 | 0.23523 | 0.0 | 10.65 Other | | 0.01957 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1013 ave 1013 max 1013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10172 ave 10172 max 10172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10172 Ave neighs/atom = 1.2715 Neighbor list builds = 93 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.927448199467, Press = 11.2552110504545 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 96 96 96 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.07 | 10.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -173369.8 -173369.8 -173683.67 -173683.67 303.56434 303.56434 9762028 9762028 18.03465 18.03465 61000 -173373.07 -173373.07 -173683.07 -173683.07 299.82083 299.82083 8490827.7 8490827.7 -24.675582 -24.675582 Loop time of 2.16288 on 1 procs for 1000 steps with 8000 atoms Performance: 39.947 ns/day, 0.601 hours/ns, 462.347 timesteps/s, 3.699 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6365 | 1.6365 | 1.6365 | 0.0 | 75.66 Neigh | 0.26091 | 0.26091 | 0.26091 | 0.0 | 12.06 Comm | 0.011732 | 0.011732 | 0.011732 | 0.0 | 0.54 Output | 7.3458e-05 | 7.3458e-05 | 7.3458e-05 | 0.0 | 0.00 Modify | 0.23439 | 0.23439 | 0.23439 | 0.0 | 10.84 Other | | 0.01924 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1085 ave 1085 max 1085 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10404 ave 10404 max 10404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10404 Ave neighs/atom = 1.3005 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.904509534979, Press = 11.0610364890883 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 91 91 91 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.519 | 9.519 | 9.519 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -173373.07 -173373.07 -173683.07 -173683.07 299.82083 299.82083 8490827.7 8490827.7 -24.675582 -24.675582 62000 -173367.06 -173367.06 -173671.59 -173671.59 294.53088 294.53088 7336543.8 7336543.8 -22.731696 -22.731696 Loop time of 2.14169 on 1 procs for 1000 steps with 8000 atoms Performance: 40.342 ns/day, 0.595 hours/ns, 466.922 timesteps/s, 3.735 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6416 | 1.6416 | 1.6416 | 0.0 | 76.65 Neigh | 0.23379 | 0.23379 | 0.23379 | 0.0 | 10.92 Comm | 0.011879 | 0.011879 | 0.011879 | 0.0 | 0.55 Output | 6.9581e-05 | 6.9581e-05 | 6.9581e-05 | 0.0 | 0.00 Modify | 0.2349 | 0.2349 | 0.2349 | 0.0 | 10.97 Other | | 0.0194 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1130 ave 1130 max 1130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10640 Ave neighs/atom = 1.33 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.881936969858, Press = 10.8735530923904 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 87 87 87 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.114 | 9.114 | 9.114 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -173367.06 -173367.06 -173671.59 -173671.59 294.53088 294.53088 7336543.8 7336543.8 -22.731696 -22.731696 63000 -173374.95 -173374.95 -173694.35 -173694.35 308.903 308.903 6438229.5 6438229.5 -13.780087 -13.780087 Loop time of 2.11064 on 1 procs for 1000 steps with 8000 atoms Performance: 40.935 ns/day, 0.586 hours/ns, 473.790 timesteps/s, 3.790 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6531 | 1.6531 | 1.6531 | 0.0 | 78.32 Neigh | 0.19249 | 0.19249 | 0.19249 | 0.0 | 9.12 Comm | 0.011437 | 0.011437 | 0.011437 | 0.0 | 0.54 Output | 8.1764e-05 | 8.1764e-05 | 8.1764e-05 | 0.0 | 0.00 Modify | 0.23466 | 0.23466 | 0.23466 | 0.0 | 11.12 Other | | 0.01892 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1197 ave 1197 max 1197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11002 ave 11002 max 11002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11002 Ave neighs/atom = 1.37525 Neighbor list builds = 75 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.867107162149, Press = 10.6909394331639 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 83 83 83 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.744 | 8.744 | 8.744 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -173374.95 -173374.95 -173694.35 -173694.35 308.903 308.903 6438229.5 6438229.5 -13.780087 -13.780087 64000 -173385.88 -173385.88 -173725.34 -173725.34 328.3162 328.3162 5935918.9 5935918.9 -53.247027 -53.247027 Loop time of 2.14343 on 1 procs for 1000 steps with 8000 atoms Performance: 40.309 ns/day, 0.595 hours/ns, 466.543 timesteps/s, 3.732 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6649 | 1.6649 | 1.6649 | 0.0 | 77.67 Neigh | 0.21124 | 0.21124 | 0.21124 | 0.0 | 9.86 Comm | 0.012465 | 0.012465 | 0.012465 | 0.0 | 0.58 Output | 0.0001182 | 0.0001182 | 0.0001182 | 0.0 | 0.01 Modify | 0.23539 | 0.23539 | 0.23539 | 0.0 | 10.98 Other | | 0.01932 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1234 ave 1234 max 1234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11144 ave 11144 max 11144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11144 Ave neighs/atom = 1.393 Neighbor list builds = 84 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.847233016229, Press = 10.5173653574794 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 81 81 81 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.571 | 8.571 | 8.571 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -173385.88 -173385.88 -173725.34 -173725.34 328.3162 328.3162 5935918.9 5935918.9 -53.247027 -53.247027 65000 -173336.25 -173336.25 -173662.25 -173662.25 315.29574 315.29574 6784891.3 6784891.3 -27.955994 -27.955994 Loop time of 2.15561 on 1 procs for 1000 steps with 8000 atoms Performance: 40.081 ns/day, 0.599 hours/ns, 463.906 timesteps/s, 3.711 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6583 | 1.6583 | 1.6583 | 0.0 | 76.93 Neigh | 0.23056 | 0.23056 | 0.23056 | 0.0 | 10.70 Comm | 0.012502 | 0.012502 | 0.012502 | 0.0 | 0.58 Output | 7.5982e-05 | 7.5982e-05 | 7.5982e-05 | 0.0 | 0.00 Modify | 0.23476 | 0.23476 | 0.23476 | 0.0 | 10.89 Other | | 0.01936 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1167 ave 1167 max 1167 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10966 ave 10966 max 10966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10966 Ave neighs/atom = 1.37075 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.833505436355, Press = 10.368360736387 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 85 85 85 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.925 | 8.925 | 8.925 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -173336.25 -173336.25 -173662.25 -173662.25 315.29574 315.29574 6784891.3 6784891.3 -27.955994 -27.955994 66000 -173315.63 -173315.63 -173646.71 -173646.71 320.21058 320.21058 7704543.9 7704543.9 -28.918814 -28.918814 Loop time of 2.17598 on 1 procs for 1000 steps with 8000 atoms Performance: 39.706 ns/day, 0.604 hours/ns, 459.563 timesteps/s, 3.677 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6538 | 1.6538 | 1.6538 | 0.0 | 76.00 Neigh | 0.25535 | 0.25535 | 0.25535 | 0.0 | 11.73 Comm | 0.012015 | 0.012015 | 0.012015 | 0.0 | 0.55 Output | 7.5121e-05 | 7.5121e-05 | 7.5121e-05 | 0.0 | 0.00 Modify | 0.2353 | 0.2353 | 0.2353 | 0.0 | 10.81 Other | | 0.01941 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1116 ave 1116 max 1116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10728 ave 10728 max 10728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10728 Ave neighs/atom = 1.341 Neighbor list builds = 84 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.826732483422, Press = 10.2196055658915 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 89 89 89 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.312 | 9.312 | 9.312 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -173315.63 -173315.63 -173646.71 -173646.71 320.21058 320.21058 7704543.9 7704543.9 -28.918814 -28.918814 67000 -173336.22 -173336.22 -173669.22 -173669.22 322.0641 322.0641 7445021.1 7445021.1 -6.3346685 -6.3346685 Loop time of 2.10768 on 1 procs for 1000 steps with 8000 atoms Performance: 40.993 ns/day, 0.585 hours/ns, 474.456 timesteps/s, 3.796 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6494 | 1.6494 | 1.6494 | 0.0 | 78.26 Neigh | 0.19396 | 0.19396 | 0.19396 | 0.0 | 9.20 Comm | 0.011412 | 0.011412 | 0.011412 | 0.0 | 0.54 Output | 7.5582e-05 | 7.5582e-05 | 7.5582e-05 | 0.0 | 0.00 Modify | 0.23438 | 0.23438 | 0.23438 | 0.0 | 11.12 Other | | 0.01843 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1148 ave 1148 max 1148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10844 ave 10844 max 10844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10844 Ave neighs/atom = 1.3555 Neighbor list builds = 75 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.815670588889, Press = 10.0627565065317 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 88 88 88 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.212 | 9.212 | 9.212 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -173336.22 -173336.22 -173669.22 -173669.22 322.0641 322.0641 7445021.1 7445021.1 -6.3346685 -6.3346685 68000 -173307.62 -173307.62 -173652.62 -173652.62 333.66709 333.66709 6403606.4 6403606.4 -39.53809 -39.53809 Loop time of 2.20185 on 1 procs for 1000 steps with 8000 atoms Performance: 39.240 ns/day, 0.612 hours/ns, 454.164 timesteps/s, 3.633 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6576 | 1.6576 | 1.6576 | 0.0 | 75.28 Neigh | 0.27617 | 0.27617 | 0.27617 | 0.0 | 12.54 Comm | 0.012985 | 0.012985 | 0.012985 | 0.0 | 0.59 Output | 0.00012762 | 0.00012762 | 0.00012762 | 0.0 | 0.01 Modify | 0.23549 | 0.23549 | 0.23549 | 0.0 | 10.69 Other | | 0.01949 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1213 ave 1213 max 1213 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11158 ave 11158 max 11158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11158 Ave neighs/atom = 1.39475 Neighbor list builds = 93 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.808350199806, Press = 9.90895144909845 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 83 83 83 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.744 | 8.744 | 8.744 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -173307.62 -173307.62 -173652.62 -173652.62 333.66709 333.66709 6403606.4 6403606.4 -39.53809 -39.53809 69000 -173286.96 -173286.96 -173650.42 -173650.42 351.52544 351.52544 6476781.7 6476781.7 -19.690683 -19.690683 Loop time of 2.24479 on 1 procs for 1000 steps with 8000 atoms Performance: 38.489 ns/day, 0.624 hours/ns, 445.475 timesteps/s, 3.564 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.671 | 1.671 | 1.671 | 0.0 | 74.44 Neigh | 0.30414 | 0.30414 | 0.30414 | 0.0 | 13.55 Comm | 0.014664 | 0.014664 | 0.014664 | 0.0 | 0.65 Output | 7.2596e-05 | 7.2596e-05 | 7.2596e-05 | 0.0 | 0.00 Modify | 0.23479 | 0.23479 | 0.23479 | 0.0 | 10.46 Other | | 0.02012 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1210 ave 1210 max 1210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11050 ave 11050 max 11050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11050 Ave neighs/atom = 1.38125 Neighbor list builds = 111 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.810648701327, Press = 9.77160895568418 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.834 | 8.834 | 8.834 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -173286.96 -173286.96 -173650.42 -173650.42 351.52544 351.52544 6476781.7 6476781.7 -19.690683 -19.690683 70000 -173291.33 -173291.33 -173619.96 -173619.96 317.83192 317.83192 7420595.6 7420595.6 52.423259 52.423259 Loop time of 2.22285 on 1 procs for 1000 steps with 8000 atoms Performance: 38.869 ns/day, 0.617 hours/ns, 449.872 timesteps/s, 3.599 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6528 | 1.6528 | 1.6528 | 0.0 | 74.36 Neigh | 0.30202 | 0.30202 | 0.30202 | 0.0 | 13.59 Comm | 0.013197 | 0.013197 | 0.013197 | 0.0 | 0.59 Output | 7.3838e-05 | 7.3838e-05 | 7.3838e-05 | 0.0 | 0.00 Modify | 0.23506 | 0.23506 | 0.23506 | 0.0 | 10.57 Other | | 0.01969 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1133 ave 1133 max 1133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10816 ave 10816 max 10816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10816 Ave neighs/atom = 1.352 Neighbor list builds = 99 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.798003610279, Press = 9.64473508002451 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 87 87 87 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.114 | 9.114 | 9.114 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -173291.33 -173291.33 -173619.96 -173619.96 317.83192 317.83192 7420595.6 7420595.6 52.423259 52.423259 71000 -173239.09 -173239.09 -173579.62 -173579.62 329.34097 329.34097 8064565.6 8064565.6 10.185798 10.185798 Loop time of 2.15922 on 1 procs for 1000 steps with 8000 atoms Performance: 40.014 ns/day, 0.600 hours/ns, 463.129 timesteps/s, 3.705 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6473 | 1.6473 | 1.6473 | 0.0 | 76.29 Neigh | 0.24594 | 0.24594 | 0.24594 | 0.0 | 11.39 Comm | 0.012213 | 0.012213 | 0.012213 | 0.0 | 0.57 Output | 5.6285e-05 | 5.6285e-05 | 5.6285e-05 | 0.0 | 0.00 Modify | 0.23442 | 0.23442 | 0.23442 | 0.0 | 10.86 Other | | 0.01934 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1114 ave 1114 max 1114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10666 Ave neighs/atom = 1.33325 Neighbor list builds = 90 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.785823695136, Press = 9.51854398214783 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 90 90 90 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.414 | 9.414 | 9.414 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -173239.09 -173239.09 -173579.62 -173579.62 329.34097 329.34097 8064565.6 8064565.6 10.185798 10.185798 72000 -173237.41 -173237.41 -173594.58 -173594.58 345.43989 345.43989 9545984.7 9545984.7 -10.397203 -10.397203 Loop time of 2.36086 on 1 procs for 1000 steps with 8000 atoms Performance: 36.597 ns/day, 0.656 hours/ns, 423.574 timesteps/s, 3.389 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7552 | 1.7552 | 1.7552 | 0.0 | 74.35 Neigh | 0.32136 | 0.32136 | 0.32136 | 0.0 | 13.61 Comm | 0.013669 | 0.013669 | 0.013669 | 0.0 | 0.58 Output | 9.606e-05 | 9.606e-05 | 9.606e-05 | 0.0 | 0.00 Modify | 0.24998 | 0.24998 | 0.24998 | 0.0 | 10.59 Other | | 0.02054 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1051 ave 1051 max 1051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10354 ave 10354 max 10354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10354 Ave neighs/atom = 1.29425 Neighbor list builds = 104 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.776572646431, Press = 9.39442061124491 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 95 95 95 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.958 | 9.958 | 9.958 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -173237.41 -173237.41 -173594.58 -173594.58 345.43989 345.43989 9545984.7 9545984.7 -10.397203 -10.397203 73000 -173306.79 -173306.79 -173660.21 -173660.21 341.82324 341.82324 10907110 10907110 0.59535139 0.59535139 Loop time of 2.45117 on 1 procs for 1000 steps with 8000 atoms Performance: 35.248 ns/day, 0.681 hours/ns, 407.969 timesteps/s, 3.264 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8242 | 1.8242 | 1.8242 | 0.0 | 74.42 Neigh | 0.32932 | 0.32932 | 0.32932 | 0.0 | 13.44 Comm | 0.01373 | 0.01373 | 0.01373 | 0.0 | 0.56 Output | 7.2095e-05 | 7.2095e-05 | 7.2095e-05 | 0.0 | 0.00 Modify | 0.2626 | 0.2626 | 0.2626 | 0.0 | 10.71 Other | | 0.02129 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 996 ave 996 max 996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10128 ave 10128 max 10128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10128 Ave neighs/atom = 1.266 Neighbor list builds = 101 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.768506404597, Press = 9.2709059816466 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 99 99 99 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -173306.79 -173306.79 -173660.21 -173660.21 341.82324 341.82324 10907110 10907110 0.59535139 0.59535139 74000 -173294.26 -173294.26 -173616.81 -173616.81 311.95617 311.95617 12589882 12589882 -0.95389688 -0.95389688 Loop time of 2.22429 on 1 procs for 1000 steps with 8000 atoms Performance: 38.844 ns/day, 0.618 hours/ns, 449.581 timesteps/s, 3.597 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6073 | 1.6073 | 1.6073 | 0.0 | 72.26 Neigh | 0.34841 | 0.34841 | 0.34841 | 0.0 | 15.66 Comm | 0.014139 | 0.014139 | 0.014139 | 0.0 | 0.64 Output | 5.8099e-05 | 5.8099e-05 | 5.8099e-05 | 0.0 | 0.00 Modify | 0.23439 | 0.23439 | 0.23439 | 0.0 | 10.54 Other | | 0.02004 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 956 ave 956 max 956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10010 ave 10010 max 10010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10010 Ave neighs/atom = 1.25125 Neighbor list builds = 110 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.747599220622, Press = 9.14753549526471 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 104 104 104 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -173294.26 -173294.26 -173616.81 -173616.81 311.95617 311.95617 12589882 12589882 -0.95389688 -0.95389688 75000 -173418.15 -173418.15 -173744.75 -173744.75 315.87222 315.87222 15958815 15958815 8.1006862 8.1006862 Loop time of 2.34087 on 1 procs for 1000 steps with 8000 atoms Performance: 36.909 ns/day, 0.650 hours/ns, 427.192 timesteps/s, 3.418 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5929 | 1.5929 | 1.5929 | 0.0 | 68.05 Neigh | 0.47665 | 0.47665 | 0.47665 | 0.0 | 20.36 Comm | 0.014336 | 0.014336 | 0.014336 | 0.0 | 0.61 Output | 8.4889e-05 | 8.4889e-05 | 8.4889e-05 | 0.0 | 0.00 Modify | 0.23558 | 0.23558 | 0.23558 | 0.0 | 10.06 Other | | 0.02129 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 885 ave 885 max 885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9816 ave 9816 max 9816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9816 Ave neighs/atom = 1.227 Neighbor list builds = 136 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.740251117788, Press = 9.03534623972351 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 113 113 113 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.41 | 12.41 | 12.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -173418.15 -173418.15 -173744.75 -173744.75 315.87222 315.87222 15958815 15958815 8.1006862 8.1006862 76000 -173410.12 -173410.12 -173734.56 -173734.56 313.78516 313.78516 19527568 19527568 -16.033179 -16.033179 Loop time of 2.48903 on 1 procs for 1000 steps with 8000 atoms Performance: 34.712 ns/day, 0.691 hours/ns, 401.764 timesteps/s, 3.214 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5812 | 1.5812 | 1.5812 | 0.0 | 63.53 Neigh | 0.63368 | 0.63368 | 0.63368 | 0.0 | 25.46 Comm | 0.016687 | 0.016687 | 0.016687 | 0.0 | 0.67 Output | 7.7886e-05 | 7.7886e-05 | 7.7886e-05 | 0.0 | 0.00 Modify | 0.23525 | 0.23525 | 0.23525 | 0.0 | 9.45 Other | | 0.02216 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 827 ave 827 max 827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9762 ave 9762 max 9762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9762 Ave neighs/atom = 1.22025 Neighbor list builds = 143 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.722151300869, Press = 8.92031998548774 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 121 121 121 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.77 | 13.77 | 13.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -173410.12 -173410.12 -173734.56 -173734.56 313.78516 313.78516 19527568 19527568 -16.033179 -16.033179 77000 -173392.99 -173392.99 -173737.47 -173737.47 333.16598 333.16598 21983078 21983078 -4.9869805 -4.9869805 Loop time of 2.62143 on 1 procs for 1000 steps with 8000 atoms Performance: 32.959 ns/day, 0.728 hours/ns, 381.471 timesteps/s, 3.052 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7219 | 1.7219 | 1.7219 | 0.0 | 65.69 Neigh | 0.60712 | 0.60712 | 0.60712 | 0.0 | 23.16 Comm | 0.013832 | 0.013832 | 0.013832 | 0.0 | 0.53 Output | 8.3817e-05 | 8.3817e-05 | 8.3817e-05 | 0.0 | 0.00 Modify | 0.2559 | 0.2559 | 0.2559 | 0.0 | 9.76 Other | | 0.02259 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 790 ave 790 max 790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9710 ave 9710 max 9710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9710 Ave neighs/atom = 1.21375 Neighbor list builds = 119 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.706210140494, Press = 8.80624484191311 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 125 125 125 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.52 | 14.52 | 14.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -173392.99 -173392.99 -173737.47 -173737.47 333.16598 333.16598 21983078 21983078 -4.9869805 -4.9869805 78000 -173400.33 -173400.33 -173745.74 -173745.74 334.05927 334.05927 22454763 22454763 -1.7138542 -1.7138542 Loop time of 2.51567 on 1 procs for 1000 steps with 8000 atoms Performance: 34.345 ns/day, 0.699 hours/ns, 397.508 timesteps/s, 3.180 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5755 | 1.5755 | 1.5755 | 0.0 | 62.63 Neigh | 0.67061 | 0.67061 | 0.67061 | 0.0 | 26.66 Comm | 0.012596 | 0.012596 | 0.012596 | 0.0 | 0.50 Output | 8.1814e-05 | 8.1814e-05 | 8.1814e-05 | 0.0 | 0.00 Modify | 0.23528 | 0.23528 | 0.23528 | 0.0 | 9.35 Other | | 0.02163 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 791 ave 791 max 791 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9684 ave 9684 max 9684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9684 Ave neighs/atom = 1.2105 Neighbor list builds = 118 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.68845287377, Press = 8.69125479067445 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 126 126 126 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.72 | 14.72 | 14.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -173400.33 -173400.33 -173745.74 -173745.74 334.05927 334.05927 22454763 22454763 -1.7138542 -1.7138542 79000 -173399.2 -173399.2 -173737.9 -173737.9 327.58064 327.58064 19246723 19246723 -5.100032 -5.100032 Loop time of 2.83978 on 1 procs for 1000 steps with 8000 atoms Performance: 30.425 ns/day, 0.789 hours/ns, 352.141 timesteps/s, 2.817 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8764 | 1.8764 | 1.8764 | 0.0 | 66.07 Neigh | 0.64397 | 0.64397 | 0.64397 | 0.0 | 22.68 Comm | 0.014389 | 0.014389 | 0.014389 | 0.0 | 0.51 Output | 7.3799e-05 | 7.3799e-05 | 7.3799e-05 | 0.0 | 0.00 Modify | 0.28033 | 0.28033 | 0.28033 | 0.0 | 9.87 Other | | 0.02465 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 830 ave 830 max 830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9712 ave 9712 max 9712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9712 Ave neighs/atom = 1.214 Neighbor list builds = 110 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.671401108374, Press = 8.57972901378782 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 120 120 120 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -173399.2 -173399.2 -173737.9 -173737.9 327.58064 327.58064 19246723 19246723 -5.100032 -5.100032 80000 -173395.15 -173395.15 -173721.34 -173721.34 315.47885 315.47885 18960736 18960736 -6.525811 -6.525811 Loop time of 2.55344 on 1 procs for 1000 steps with 8000 atoms Performance: 33.837 ns/day, 0.709 hours/ns, 391.628 timesteps/s, 3.133 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6702 | 1.6702 | 1.6702 | 0.0 | 65.41 Neigh | 0.59622 | 0.59622 | 0.59622 | 0.0 | 23.35 Comm | 0.01383 | 0.01383 | 0.01383 | 0.0 | 0.54 Output | 8.3977e-05 | 8.3977e-05 | 8.3977e-05 | 0.0 | 0.00 Modify | 0.24989 | 0.24989 | 0.24989 | 0.0 | 9.79 Other | | 0.02318 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 828 ave 828 max 828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9792 ave 9792 max 9792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9792 Ave neighs/atom = 1.224 Neighbor list builds = 118 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.654876358084, Press = 8.47154424554554 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 119 119 119 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.41 | 13.41 | 13.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -173395.15 -173395.15 -173721.34 -173721.34 315.47885 315.47885 18960736 18960736 -6.525811 -6.525811 81000 -173416.8 -173416.8 -173763 -173763 334.8303 334.8303 17068192 17068192 4.9720136 4.9720136 Loop time of 2.50967 on 1 procs for 1000 steps with 8000 atoms Performance: 34.427 ns/day, 0.697 hours/ns, 398.459 timesteps/s, 3.188 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.766 | 1.766 | 1.766 | 0.0 | 70.37 Neigh | 0.44548 | 0.44548 | 0.44548 | 0.0 | 17.75 Comm | 0.013436 | 0.013436 | 0.013436 | 0.0 | 0.54 Output | 6.2276e-05 | 6.2276e-05 | 6.2276e-05 | 0.0 | 0.00 Modify | 0.26185 | 0.26185 | 0.26185 | 0.0 | 10.43 Other | | 0.02278 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 884 ave 884 max 884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9782 ave 9782 max 9782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9782 Ave neighs/atom = 1.22275 Neighbor list builds = 110 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 314.652173197926, Press = 8.36480460640832 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 115 115 115 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.73 | 12.73 | 12.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -173416.8 -173416.8 -173763 -173763 334.8303 334.8303 17068192 17068192 4.9720136 4.9720136 82000 -173408.81 -173408.81 -173746.38 -173746.38 326.49419 326.49419 22049298 22049298 5.9930352 5.9930352 Loop time of 2.37185 on 1 procs for 1000 steps with 8000 atoms Performance: 36.427 ns/day, 0.659 hours/ns, 421.611 timesteps/s, 3.373 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5748 | 1.5748 | 1.5748 | 0.0 | 66.39 Neigh | 0.52628 | 0.52628 | 0.52628 | 0.0 | 22.19 Comm | 0.013248 | 0.013248 | 0.013248 | 0.0 | 0.56 Output | 6.0103e-05 | 6.0103e-05 | 6.0103e-05 | 0.0 | 0.00 Modify | 0.23541 | 0.23541 | 0.23541 | 0.0 | 9.93 Other | | 0.02208 | | | 0.93 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 808 ave 808 max 808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9668 ave 9668 max 9668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9668 Ave neighs/atom = 1.2085 Neighbor list builds = 123 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.644467777943, Press = 8.26852777929723 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 126 126 126 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.72 | 14.72 | 14.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -173408.81 -173408.81 -173746.38 -173746.38 326.49419 326.49419 22049298 22049298 5.9930352 5.9930352 83000 -173368.04 -173368.04 -173704.21 -173704.21 325.12401 325.12401 32612391 32612391 4.1002814 4.1002814 Loop time of 2.75665 on 1 procs for 1000 steps with 8000 atoms Performance: 31.342 ns/day, 0.766 hours/ns, 362.760 timesteps/s, 2.902 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5733 | 1.5733 | 1.5733 | 0.0 | 57.07 Neigh | 0.90902 | 0.90902 | 0.90902 | 0.0 | 32.98 Comm | 0.013904 | 0.013904 | 0.013904 | 0.0 | 0.50 Output | 8.6002e-05 | 8.6002e-05 | 8.6002e-05 | 0.0 | 0.00 Modify | 0.23667 | 0.23667 | 0.23667 | 0.0 | 8.59 Other | | 0.02368 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 699 ave 699 max 699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9604 ave 9604 max 9604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9604 Ave neighs/atom = 1.2005 Neighbor list builds = 140 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 314.624823287232, Press = 8.17635138117762 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 143 143 143 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.51 | 18.51 | 18.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -173368.04 -173368.04 -173704.21 -173704.21 325.12401 325.12401 32612391 32612391 4.1002814 4.1002814 84000 -173362.7 -173362.7 -173699.25 -173699.25 325.50038 325.50038 46478110 46478110 4.0122397 4.0122397 Loop time of 3.03892 on 1 procs for 1000 steps with 8000 atoms Performance: 28.431 ns/day, 0.844 hours/ns, 329.064 timesteps/s, 2.633 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5712 | 1.5712 | 1.5712 | 0.0 | 51.70 Neigh | 1.1919 | 1.1919 | 1.1919 | 0.0 | 39.22 Comm | 0.013547 | 0.013547 | 0.013547 | 0.0 | 0.45 Output | 6.5263e-05 | 6.5263e-05 | 6.5263e-05 | 0.0 | 0.00 Modify | 0.23714 | 0.23714 | 0.23714 | 0.0 | 7.80 Other | | 0.02508 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 608 ave 608 max 608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9582 ave 9582 max 9582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9582 Ave neighs/atom = 1.19775 Neighbor list builds = 138 Dangerous builds = 0 if "${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 46478110.4542922 A^3 has become larger than 43431863.0766958 A^3. Aborting calculation. Total wall time: 0:03:47