# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 1.0" variable T_up equal "253.15 + 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 -61962.212 -61962.212 -62223.957 -62223.957 253.15 253.15 43431.863 43431.863 6436.9155 6436.9155 1000 -171904.92 -171904.92 -172169.89 -172169.89 256.27034 256.27034 164152.28 164152.28 956.93623 956.93623 Loop time of 24.3236 on 1 procs for 1000 steps with 8000 atoms Performance: 3.552 ns/day, 6.757 hours/ns, 41.112 timesteps/s, 328.899 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.815 | 22.815 | 22.815 | 0.0 | 93.80 Neigh | 1.1846 | 1.1846 | 1.1846 | 0.0 | 4.87 Comm | 0.038274 | 0.038274 | 0.038274 | 0.0 | 0.16 Output | 0.00012693 | 0.00012693 | 0.00012693 | 0.0 | 0.00 Modify | 0.25759 | 0.25759 | 0.25759 | 0.0 | 1.06 Other | | 0.02835 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4616 ave 4616 max 4616 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: 144114 ave 144114 max 144114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 144114 Ave neighs/atom = 18.01425 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 = ${P}" flag: Temp = 254.588450620587, Press = 344.943405773905 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 25 25 25 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.655 | 6.655 | 6.655 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -171904.92 -171904.92 -172169.89 -172169.89 256.27034 256.27034 164152.28 164152.28 956.93623 956.93623 2000 -172622.37 -172622.37 -172867.14 -172867.14 236.73051 236.73051 213024.76 213024.76 75.121981 75.121981 Loop time of 6.97698 on 1 procs for 1000 steps with 8000 atoms Performance: 12.384 ns/day, 1.938 hours/ns, 143.329 timesteps/s, 1.147 Matom-step/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8788 | 5.8788 | 5.8788 | 0.0 | 84.26 Neigh | 0.73065 | 0.73065 | 0.73065 | 0.0 | 10.47 Comm | 0.032355 | 0.032355 | 0.032355 | 0.0 | 0.46 Output | 0.00019797 | 0.00019797 | 0.00019797 | 0.0 | 0.00 Modify | 0.30696 | 0.30696 | 0.30696 | 0.0 | 4.40 Other | | 0.02804 | | | 0.40 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4133 ave 4133 max 4133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 110970 ave 110970 max 110970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 110970 Ave neighs/atom = 13.87125 Neighbor list builds = 71 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 256.312681816488, Press = 230.5230727542 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 27 27 27 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.673 | 6.673 | 6.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -172622.37 -172622.37 -172867.14 -172867.14 236.73051 236.73051 213024.76 213024.76 75.121981 75.121981 3000 -172854.66 -172854.66 -173122.3 -173122.3 258.85838 258.85838 261263.79 261263.79 310.29927 310.29927 Loop time of 5.01828 on 1 procs for 1000 steps with 8000 atoms Performance: 17.217 ns/day, 1.394 hours/ns, 199.271 timesteps/s, 1.594 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.1427 | 4.1427 | 4.1427 | 0.0 | 82.55 Neigh | 0.54659 | 0.54659 | 0.54659 | 0.0 | 10.89 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 0.50 Output | 6.4741e-05 | 6.4741e-05 | 6.4741e-05 | 0.0 | 0.00 Modify | 0.28269 | 0.28269 | 0.28269 | 0.0 | 5.63 Other | | 0.02133 | | | 0.42 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3831 ave 3831 max 3831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 89372 ave 89372 max 89372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 89372 Ave neighs/atom = 11.1715 Neighbor list builds = 72 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.202619971097, Press = 178.266150357578 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 29 29 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.314 | 6.314 | 6.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -172854.66 -172854.66 -173122.3 -173122.3 258.85838 258.85838 261263.79 261263.79 310.29927 310.29927 4000 -173466.42 -173466.42 -173753.51 -173753.51 277.66096 277.66096 313079 313079 228.56212 228.56212 Loop time of 4.23069 on 1 procs for 1000 steps with 8000 atoms Performance: 20.422 ns/day, 1.175 hours/ns, 236.368 timesteps/s, 1.891 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4266 | 3.4266 | 3.4266 | 0.0 | 80.99 Neigh | 0.49108 | 0.49108 | 0.49108 | 0.0 | 11.61 Comm | 0.023265 | 0.023265 | 0.023265 | 0.0 | 0.55 Output | 7.468e-05 | 7.468e-05 | 7.468e-05 | 0.0 | 0.00 Modify | 0.26933 | 0.26933 | 0.26933 | 0.0 | 6.37 Other | | 0.02034 | | | 0.48 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3564 ave 3564 max 3564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 72578 ave 72578 max 72578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 72578 Ave neighs/atom = 9.07225 Neighbor list builds = 77 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.408670954311, Press = 149.948938567755 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 31 31 31 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.34 | 6.34 | 6.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -173466.42 -173466.42 -173753.51 -173753.51 277.66096 277.66096 313079 313079 228.56212 228.56212 5000 -173575.61 -173575.61 -173861.15 -173861.15 276.16669 276.16669 377148.89 377148.89 -196.21302 -196.21302 Loop time of 4.16605 on 1 procs for 1000 steps with 8000 atoms Performance: 20.739 ns/day, 1.157 hours/ns, 240.036 timesteps/s, 1.920 Matom-step/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3795 | 3.3795 | 3.3795 | 0.0 | 81.12 Neigh | 0.46025 | 0.46025 | 0.46025 | 0.0 | 11.05 Comm | 0.02242 | 0.02242 | 0.02242 | 0.0 | 0.54 Output | 8.0361e-05 | 8.0361e-05 | 8.0361e-05 | 0.0 | 0.00 Modify | 0.28312 | 0.28312 | 0.28312 | 0.0 | 6.80 Other | | 0.02071 | | | 0.50 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3309 ave 3309 max 3309 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57352 ave 57352 max 57352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57352 Ave neighs/atom = 7.169 Neighbor list builds = 77 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.696095151271, Press = 126.327472395097 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 33 33 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.37 | 6.37 | 6.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -173575.61 -173575.61 -173861.15 -173861.15 276.16669 276.16669 377148.89 377148.89 -196.21302 -196.21302 6000 -173601.8 -173601.8 -173865.44 -173865.44 254.98229 254.98229 418347.12 418347.12 349.12488 349.12488 Loop time of 3.9714 on 1 procs for 1000 steps with 8000 atoms Performance: 21.756 ns/day, 1.103 hours/ns, 251.800 timesteps/s, 2.014 Matom-step/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.196 | 3.196 | 3.196 | 0.0 | 80.48 Neigh | 0.41879 | 0.41879 | 0.41879 | 0.0 | 10.55 Comm | 0.020864 | 0.020864 | 0.020864 | 0.0 | 0.53 Output | 5.9983e-05 | 5.9983e-05 | 5.9983e-05 | 0.0 | 0.00 Modify | 0.31581 | 0.31581 | 0.31581 | 0.0 | 7.95 Other | | 0.01983 | | | 0.50 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3210 ave 3210 max 3210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49656 ave 49656 max 49656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49656 Ave neighs/atom = 6.207 Neighbor list builds = 72 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.958358185856, Press = 106.99088052512 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 34 34 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.386 | 6.386 | 6.386 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -173601.8 -173601.8 -173865.44 -173865.44 254.98229 254.98229 418347.12 418347.12 349.12488 349.12488 7000 -173617.59 -173617.59 -173869.81 -173869.81 243.93843 243.93843 468763.09 468763.09 426.47056 426.47056 Loop time of 4.06608 on 1 procs for 1000 steps with 8000 atoms Performance: 21.249 ns/day, 1.129 hours/ns, 245.937 timesteps/s, 1.967 Matom-step/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.2806 | 3.2806 | 3.2806 | 0.0 | 80.68 Neigh | 0.41179 | 0.41179 | 0.41179 | 0.0 | 10.13 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.76 Output | 9.3706e-05 | 9.3706e-05 | 9.3706e-05 | 0.0 | 0.00 Modify | 0.31699 | 0.31699 | 0.31699 | 0.0 | 7.80 Other | | 0.02547 | | | 0.63 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42228 ave 42228 max 42228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42228 Ave neighs/atom = 5.2785 Neighbor list builds = 72 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.769740638542, Press = 91.8760974245493 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 35 35 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.403 | 6.403 | 6.403 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -173617.59 -173617.59 -173869.81 -173869.81 243.93843 243.93843 468763.09 468763.09 426.47056 426.47056 8000 -173630.81 -173630.81 -173881.61 -173881.61 242.56217 242.56217 570239.75 570239.75 175.65669 175.65669 Loop time of 4.12864 on 1 procs for 1000 steps with 8000 atoms Performance: 20.927 ns/day, 1.147 hours/ns, 242.210 timesteps/s, 1.938 Matom-step/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3114 | 3.3114 | 3.3114 | 0.0 | 80.21 Neigh | 0.46795 | 0.46795 | 0.46795 | 0.0 | 11.33 Comm | 0.021412 | 0.021412 | 0.021412 | 0.0 | 0.52 Output | 7.6192e-05 | 7.6192e-05 | 7.6192e-05 | 0.0 | 0.00 Modify | 0.2977 | 0.2977 | 0.2977 | 0.0 | 7.21 Other | | 0.03007 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2880 ave 2880 max 2880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30862 ave 30862 max 30862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30862 Ave neighs/atom = 3.85775 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.29644489574, Press = 82.1827321367541 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 37 37 37 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.44 | 6.44 | 6.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -173630.81 -173630.81 -173881.61 -173881.61 242.56217 242.56217 570239.75 570239.75 175.65669 175.65669 9000 -173776.37 -173776.37 -174025.17 -174025.17 240.63106 240.63106 678258.75 678258.75 370.21487 370.21487 Loop time of 3.01636 on 1 procs for 1000 steps with 8000 atoms Performance: 28.644 ns/day, 0.838 hours/ns, 331.526 timesteps/s, 2.652 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3568 | 2.3568 | 2.3568 | 0.0 | 78.13 Neigh | 0.35781 | 0.35781 | 0.35781 | 0.0 | 11.86 Comm | 0.021185 | 0.021185 | 0.021185 | 0.0 | 0.70 Output | 5.6396e-05 | 5.6396e-05 | 5.6396e-05 | 0.0 | 0.00 Modify | 0.26 | 0.26 | 0.26 | 0.0 | 8.62 Other | | 0.02056 | | | 0.68 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2682 ave 2682 max 2682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24182 ave 24182 max 24182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24182 Ave neighs/atom = 3.02275 Neighbor list builds = 93 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.69943052257, Press = 74.3532333429426 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 40 40 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.503 | 6.503 | 6.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -173776.37 -173776.37 -174025.17 -174025.17 240.63106 240.63106 678258.75 678258.75 370.21487 370.21487 10000 -173814.83 -173814.83 -174065.58 -174065.58 242.51536 242.51536 766225.18 766225.18 -19.609761 -19.609761 Loop time of 3.09706 on 1 procs for 1000 steps with 8000 atoms Performance: 27.897 ns/day, 0.860 hours/ns, 322.887 timesteps/s, 2.583 Matom-step/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.445 | 2.445 | 2.445 | 0.0 | 78.95 Neigh | 0.32865 | 0.32865 | 0.32865 | 0.0 | 10.61 Comm | 0.019207 | 0.019207 | 0.019207 | 0.0 | 0.62 Output | 8.1462e-05 | 8.1462e-05 | 8.1462e-05 | 0.0 | 0.00 Modify | 0.27883 | 0.27883 | 0.27883 | 0.0 | 9.00 Other | | 0.02528 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2577 ave 2577 max 2577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21126 ave 21126 max 21126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21126 Ave neighs/atom = 2.64075 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.741308654509, Press = 67.8779499070846 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 41 41 41 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.526 | 6.526 | 6.526 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -173814.83 -173814.83 -174065.58 -174065.58 242.51536 242.51536 766225.18 766225.18 -19.609761 -19.609761 11000 -173763.68 -173763.68 -174030.37 -174030.37 257.93902 257.93902 851339.06 851339.06 -55.795028 -55.795028 Loop time of 3.3035 on 1 procs for 1000 steps with 8000 atoms Performance: 26.154 ns/day, 0.918 hours/ns, 302.709 timesteps/s, 2.422 Matom-step/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5889 | 2.5889 | 2.5889 | 0.0 | 78.37 Neigh | 0.32402 | 0.32402 | 0.32402 | 0.0 | 9.81 Comm | 0.018543 | 0.018543 | 0.018543 | 0.0 | 0.56 Output | 8.1402e-05 | 8.1402e-05 | 8.1402e-05 | 0.0 | 0.00 Modify | 0.331 | 0.331 | 0.331 | 0.0 | 10.02 Other | | 0.04093 | | | 1.24 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2480 ave 2480 max 2480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19486 ave 19486 max 19486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19486 Ave neighs/atom = 2.43575 Neighbor list builds = 77 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.738820292992, Press = 61.9155440883545 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 43 43 43 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.576 | 6.576 | 6.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -173763.68 -173763.68 -174030.37 -174030.37 257.93902 257.93902 851339.06 851339.06 -55.795028 -55.795028 12000 -173805.91 -173805.91 -174059.24 -174059.24 245.01171 245.01171 973160.28 973160.28 128.15493 128.15493 Loop time of 2.60384 on 1 procs for 1000 steps with 8000 atoms Performance: 33.182 ns/day, 0.723 hours/ns, 384.049 timesteps/s, 3.072 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0543 | 2.0543 | 2.0543 | 0.0 | 78.89 Neigh | 0.26587 | 0.26587 | 0.26587 | 0.0 | 10.21 Comm | 0.018368 | 0.018368 | 0.018368 | 0.0 | 0.71 Output | 5.7658e-05 | 5.7658e-05 | 5.7658e-05 | 0.0 | 0.00 Modify | 0.24509 | 0.24509 | 0.24509 | 0.0 | 9.41 Other | | 0.02018 | | | 0.77 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2384 ave 2384 max 2384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17664 ave 17664 max 17664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17664 Ave neighs/atom = 2.208 Neighbor list builds = 84 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.649492801193, Press = 58.1352039723962 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 45 45 45 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.63 | 6.63 | 6.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -173805.91 -173805.91 -174059.24 -174059.24 245.01171 245.01171 973160.28 973160.28 128.15493 128.15493 13000 -173731.3 -173731.3 -173983.38 -173983.38 243.80119 243.80119 1054330.5 1054330.5 214.91139 214.91139 Loop time of 2.55364 on 1 procs for 1000 steps with 8000 atoms Performance: 33.834 ns/day, 0.709 hours/ns, 391.598 timesteps/s, 3.133 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0395 | 2.0395 | 2.0395 | 0.0 | 79.86 Neigh | 0.23141 | 0.23141 | 0.23141 | 0.0 | 9.06 Comm | 0.017906 | 0.017906 | 0.017906 | 0.0 | 0.70 Output | 5.7388e-05 | 5.7388e-05 | 5.7388e-05 | 0.0 | 0.00 Modify | 0.24487 | 0.24487 | 0.24487 | 0.0 | 9.59 Other | | 0.01995 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2336 ave 2336 max 2336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16950 ave 16950 max 16950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16950 Ave neighs/atom = 2.11875 Neighbor list builds = 75 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.627751186709, Press = 53.5222144217343 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 46 46 46 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -173731.3 -173731.3 -173983.38 -173983.38 243.80119 243.80119 1054330.5 1054330.5 214.91139 214.91139 14000 -173775.16 -173775.16 -174048.35 -174048.35 264.22183 264.22183 1101258.6 1101258.6 70.328549 70.328549 Loop time of 2.58291 on 1 procs for 1000 steps with 8000 atoms Performance: 33.451 ns/day, 0.717 hours/ns, 387.161 timesteps/s, 3.097 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0474 | 2.0474 | 2.0474 | 0.0 | 79.27 Neigh | 0.24978 | 0.24978 | 0.24978 | 0.0 | 9.67 Comm | 0.018065 | 0.018065 | 0.018065 | 0.0 | 0.70 Output | 6.9119e-05 | 6.9119e-05 | 6.9119e-05 | 0.0 | 0.00 Modify | 0.2472 | 0.2472 | 0.2472 | 0.0 | 9.57 Other | | 0.0204 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2283 ave 2283 max 2283 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16714 ave 16714 max 16714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16714 Ave neighs/atom = 2.08925 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.505639120176, Press = 49.390564248055 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 47 47 47 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.689 | 6.689 | 6.689 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -173775.16 -173775.16 -174048.35 -174048.35 264.22183 264.22183 1101258.6 1101258.6 70.328549 70.328549 15000 -173912.71 -173912.71 -174186.87 -174186.87 265.16113 265.16113 1207560.1 1207560.1 9.0580532 9.0580532 Loop time of 2.50745 on 1 procs for 1000 steps with 8000 atoms Performance: 34.457 ns/day, 0.697 hours/ns, 398.811 timesteps/s, 3.190 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.978 | 1.978 | 1.978 | 0.0 | 78.89 Neigh | 0.25248 | 0.25248 | 0.25248 | 0.0 | 10.07 Comm | 0.018276 | 0.018276 | 0.018276 | 0.0 | 0.73 Output | 5.5674e-05 | 5.5674e-05 | 5.5674e-05 | 0.0 | 0.00 Modify | 0.23794 | 0.23794 | 0.23794 | 0.0 | 9.49 Other | | 0.02067 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2211 ave 2211 max 2211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16058 ave 16058 max 16058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16058 Ave neighs/atom = 2.00725 Neighbor list builds = 85 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.393849869325, Press = 46.1303545476771 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 48 48 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.72 | 6.72 | 6.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -173912.71 -173912.71 -174186.87 -174186.87 265.16113 265.16113 1207560.1 1207560.1 9.0580532 9.0580532 16000 -173844.3 -173844.3 -174111.65 -174111.65 258.56949 258.56949 1323218.8 1323218.8 192.3347 192.3347 Loop time of 2.5443 on 1 procs for 1000 steps with 8000 atoms Performance: 33.958 ns/day, 0.707 hours/ns, 393.035 timesteps/s, 3.144 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0427 | 2.0427 | 2.0427 | 0.0 | 80.29 Neigh | 0.21471 | 0.21471 | 0.21471 | 0.0 | 8.44 Comm | 0.016873 | 0.016873 | 0.016873 | 0.0 | 0.66 Output | 7.0212e-05 | 7.0212e-05 | 7.0212e-05 | 0.0 | 0.00 Modify | 0.24971 | 0.24971 | 0.24971 | 0.0 | 9.81 Other | | 0.02023 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15308 ave 15308 max 15308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15308 Ave neighs/atom = 1.9135 Neighbor list builds = 71 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 258.273642347815, Press = 43.0725298972661 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 49 49 49 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.752 | 6.752 | 6.752 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -173844.3 -173844.3 -174111.65 -174111.65 258.56949 258.56949 1323218.8 1323218.8 192.3347 192.3347 17000 -173850.32 -173850.32 -174103.24 -174103.24 244.61264 244.61264 1428244.5 1428244.5 -11.027658 -11.027658 Loop time of 3.00775 on 1 procs for 1000 steps with 8000 atoms Performance: 28.726 ns/day, 0.835 hours/ns, 332.475 timesteps/s, 2.660 Matom-step/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3945 | 2.3945 | 2.3945 | 0.0 | 79.61 Neigh | 0.2479 | 0.2479 | 0.2479 | 0.0 | 8.24 Comm | 0.017627 | 0.017627 | 0.017627 | 0.0 | 0.59 Output | 0.00010844 | 0.00010844 | 0.00010844 | 0.0 | 0.00 Modify | 0.3216 | 0.3216 | 0.3216 | 0.0 | 10.69 Other | | 0.02598 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2075 ave 2075 max 2075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14880 ave 14880 max 14880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14880 Ave neighs/atom = 1.86 Neighbor list builds = 74 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 258.145187662606, Press = 40.442330243732 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.821 | 6.821 | 6.821 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -173850.32 -173850.32 -174103.24 -174103.24 244.61264 244.61264 1428244.5 1428244.5 -11.027658 -11.027658 18000 -173884.11 -173884.11 -174137.35 -174137.35 244.92422 244.92422 1432317.1 1432317.1 -90.625219 -90.625219 Loop time of 2.44632 on 1 procs for 1000 steps with 8000 atoms Performance: 35.318 ns/day, 0.680 hours/ns, 408.778 timesteps/s, 3.270 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9244 | 1.9244 | 1.9244 | 0.0 | 78.66 Neigh | 0.24588 | 0.24588 | 0.24588 | 0.0 | 10.05 Comm | 0.017758 | 0.017758 | 0.017758 | 0.0 | 0.73 Output | 5.8259e-05 | 5.8259e-05 | 5.8259e-05 | 0.0 | 0.00 Modify | 0.23799 | 0.23799 | 0.23799 | 0.0 | 9.73 Other | | 0.02025 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2083 ave 2083 max 2083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15002 ave 15002 max 15002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15002 Ave neighs/atom = 1.87525 Neighbor list builds = 89 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 258.072906266467, Press = 38.0034514486785 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.821 | 6.821 | 6.821 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -173884.11 -173884.11 -174137.35 -174137.35 244.92422 244.92422 1432317.1 1432317.1 -90.625219 -90.625219 19000 -173901.3 -173901.3 -174147.09 -174147.09 237.72176 237.72176 1713245.2 1713245.2 -80.066503 -80.066503 Loop time of 2.41362 on 1 procs for 1000 steps with 8000 atoms Performance: 35.797 ns/day, 0.670 hours/ns, 414.315 timesteps/s, 3.315 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8977 | 1.8977 | 1.8977 | 0.0 | 78.62 Neigh | 0.23913 | 0.23913 | 0.23913 | 0.0 | 9.91 Comm | 0.017263 | 0.017263 | 0.017263 | 0.0 | 0.72 Output | 5.8129e-05 | 5.8129e-05 | 5.8129e-05 | 0.0 | 0.00 Modify | 0.23959 | 0.23959 | 0.23959 | 0.0 | 9.93 Other | | 0.01987 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1970 ave 1970 max 1970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13852 ave 13852 max 13852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13852 Ave neighs/atom = 1.7315 Neighbor list builds = 88 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.924413732961, Press = 36.1193577596018 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 54 54 54 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.934 | 6.934 | 6.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -173901.3 -173901.3 -174147.09 -174147.09 237.72176 237.72176 1713245.2 1713245.2 -80.066503 -80.066503 20000 -173875.24 -173875.24 -174139.14 -174139.14 255.23513 255.23513 1873461.9 1873461.9 -2.1675213 -2.1675213 Loop time of 2.37361 on 1 procs for 1000 steps with 8000 atoms Performance: 36.400 ns/day, 0.659 hours/ns, 421.300 timesteps/s, 3.370 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8751 | 1.8751 | 1.8751 | 0.0 | 79.00 Neigh | 0.22385 | 0.22385 | 0.22385 | 0.0 | 9.43 Comm | 0.01598 | 0.01598 | 0.01598 | 0.0 | 0.67 Output | 5.6436e-05 | 5.6436e-05 | 5.6436e-05 | 0.0 | 0.00 Modify | 0.23852 | 0.23852 | 0.23852 | 0.0 | 10.05 Other | | 0.02009 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1917 ave 1917 max 1917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13550 ave 13550 max 13550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13550 Ave neighs/atom = 1.69375 Neighbor list builds = 84 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.806931737172, Press = 34.3414328026776 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 55 55 55 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.974 | 6.974 | 6.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -173875.24 -173875.24 -174139.14 -174139.14 255.23513 255.23513 1873461.9 1873461.9 -2.1675213 -2.1675213 21000 -173908.23 -173908.23 -174154.15 -174154.15 237.84107 237.84107 1954013.9 1954013.9 28.557216 28.557216 Loop time of 2.37679 on 1 procs for 1000 steps with 8000 atoms Performance: 36.352 ns/day, 0.660 hours/ns, 420.736 timesteps/s, 3.366 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8743 | 1.8743 | 1.8743 | 0.0 | 78.86 Neigh | 0.22713 | 0.22713 | 0.22713 | 0.0 | 9.56 Comm | 0.016068 | 0.016068 | 0.016068 | 0.0 | 0.68 Output | 5.6396e-05 | 5.6396e-05 | 5.6396e-05 | 0.0 | 0.00 Modify | 0.23893 | 0.23893 | 0.23893 | 0.0 | 10.05 Other | | 0.02027 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1885 ave 1885 max 1885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13328 ave 13328 max 13328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13328 Ave neighs/atom = 1.666 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.718784254204, Press = 32.6402094684186 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 56 56 56 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.016 | 7.016 | 7.016 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -173908.23 -173908.23 -174154.15 -174154.15 237.84107 237.84107 1954013.9 1954013.9 28.557216 28.557216 22000 -173895.28 -173895.28 -174152.83 -174152.83 249.09111 249.09111 1818638.8 1818638.8 -50.437861 -50.437861 Loop time of 2.36633 on 1 procs for 1000 steps with 8000 atoms Performance: 36.512 ns/day, 0.657 hours/ns, 422.596 timesteps/s, 3.381 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8743 | 1.8743 | 1.8743 | 0.0 | 79.21 Neigh | 0.21773 | 0.21773 | 0.21773 | 0.0 | 9.20 Comm | 0.015926 | 0.015926 | 0.015926 | 0.0 | 0.67 Output | 5.9552e-05 | 5.9552e-05 | 5.9552e-05 | 0.0 | 0.00 Modify | 0.23814 | 0.23814 | 0.23814 | 0.0 | 10.06 Other | | 0.0202 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1936 ave 1936 max 1936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13740 ave 13740 max 13740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13740 Ave neighs/atom = 1.7175 Neighbor list builds = 83 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.647468433713, Press = 31.0859360436949 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 55 55 55 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.974 | 6.974 | 6.974 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -173895.28 -173895.28 -174152.83 -174152.83 249.09111 249.09111 1818638.8 1818638.8 -50.437861 -50.437861 23000 -173885.75 -173885.75 -174138.72 -174138.72 244.65823 244.65823 1774244.8 1774244.8 -6.78786 -6.78786 Loop time of 2.38427 on 1 procs for 1000 steps with 8000 atoms Performance: 36.237 ns/day, 0.662 hours/ns, 419.415 timesteps/s, 3.355 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8879 | 1.8879 | 1.8879 | 0.0 | 79.18 Neigh | 0.22375 | 0.22375 | 0.22375 | 0.0 | 9.38 Comm | 0.015783 | 0.015783 | 0.015783 | 0.0 | 0.66 Output | 5.6866e-05 | 5.6866e-05 | 5.6866e-05 | 0.0 | 0.00 Modify | 0.23692 | 0.23692 | 0.23692 | 0.0 | 9.94 Other | | 0.01984 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1942 ave 1942 max 1942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13988 ave 13988 max 13988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13988 Ave neighs/atom = 1.7485 Neighbor list builds = 85 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.541313094266, Press = 29.6688660173234 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 54 54 54 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.934 | 6.934 | 6.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -173885.75 -173885.75 -174138.72 -174138.72 244.65823 244.65823 1774244.8 1774244.8 -6.78786 -6.78786 24000 -173820.31 -173820.31 -174069.52 -174069.52 241.02638 241.02638 2079992.7 2079992.7 -28.66004 -28.66004 Loop time of 2.41452 on 1 procs for 1000 steps with 8000 atoms Performance: 35.784 ns/day, 0.671 hours/ns, 414.161 timesteps/s, 3.313 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8794 | 1.8794 | 1.8794 | 0.0 | 77.84 Neigh | 0.25995 | 0.25995 | 0.25995 | 0.0 | 10.77 Comm | 0.017051 | 0.017051 | 0.017051 | 0.0 | 0.71 Output | 5.7247e-05 | 5.7247e-05 | 5.7247e-05 | 0.0 | 0.00 Modify | 0.2378 | 0.2378 | 0.2378 | 0.0 | 9.85 Other | | 0.0203 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1827 ave 1827 max 1827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13132 ave 13132 max 13132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13132 Ave neighs/atom = 1.6415 Neighbor list builds = 98 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 257.460354806102, Press = 28.5544739792069 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 57 57 57 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.058 | 7.058 | 7.058 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -173820.31 -173820.31 -174069.52 -174069.52 241.02638 241.02638 2079992.7 2079992.7 -28.66004 -28.66004 25000 -173854.45 -173854.45 -174121.06 -174121.06 257.86254 257.86254 2326310.2 2326310.2 36.946374 36.946374 Loop time of 2.37523 on 1 procs for 1000 steps with 8000 atoms Performance: 36.375 ns/day, 0.660 hours/ns, 421.011 timesteps/s, 3.368 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8516 | 1.8516 | 1.8516 | 0.0 | 77.95 Neigh | 0.23422 | 0.23422 | 0.23422 | 0.0 | 9.86 Comm | 0.01648 | 0.01648 | 0.01648 | 0.0 | 0.69 Output | 7.6364e-05 | 7.6364e-05 | 7.6364e-05 | 0.0 | 0.00 Modify | 0.25234 | 0.25234 | 0.25234 | 0.0 | 10.62 Other | | 0.02053 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1779 ave 1779 max 1779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12580 ave 12580 max 12580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12580 Ave neighs/atom = 1.5725 Neighbor list builds = 89 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.370340692221, Press = 27.4752008880908 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.196 | 7.196 | 7.196 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -173854.45 -173854.45 -174121.06 -174121.06 257.86254 257.86254 2326310.2 2326310.2 36.946374 36.946374 26000 -173848.45 -173848.45 -174107.62 -174107.62 250.66016 250.66016 2651403.2 2651403.2 -1.5708677 -1.5708677 Loop time of 2.34171 on 1 procs for 1000 steps with 8000 atoms Performance: 36.896 ns/day, 0.650 hours/ns, 427.039 timesteps/s, 3.416 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8344 | 1.8344 | 1.8344 | 0.0 | 78.34 Neigh | 0.2184 | 0.2184 | 0.2184 | 0.0 | 9.33 Comm | 0.014653 | 0.014653 | 0.014653 | 0.0 | 0.63 Output | 7.6764e-05 | 7.6764e-05 | 7.6764e-05 | 0.0 | 0.00 Modify | 0.25405 | 0.25405 | 0.25405 | 0.0 | 10.85 Other | | 0.02014 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1708 ave 1708 max 1708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12162 ave 12162 max 12162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12162 Ave neighs/atom = 1.52025 Neighbor list builds = 81 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.263998201702, Press = 26.4104882238404 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 62 62 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.296 | 7.296 | 7.296 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -173848.45 -173848.45 -174107.62 -174107.62 250.66016 250.66016 2651403.2 2651403.2 -1.5708677 -1.5708677 27000 -173846.38 -173846.38 -174102.22 -174102.22 247.43115 247.43115 2655611.1 2655611.1 40.177632 40.177632 Loop time of 2.30464 on 1 procs for 1000 steps with 8000 atoms Performance: 37.490 ns/day, 0.640 hours/ns, 433.907 timesteps/s, 3.471 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8276 | 1.8276 | 1.8276 | 0.0 | 79.30 Neigh | 0.19258 | 0.19258 | 0.19258 | 0.0 | 8.36 Comm | 0.014065 | 0.014065 | 0.014065 | 0.0 | 0.61 Output | 7.5622e-05 | 7.5622e-05 | 7.5622e-05 | 0.0 | 0.00 Modify | 0.25078 | 0.25078 | 0.25078 | 0.0 | 10.88 Other | | 0.01958 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1696 ave 1696 max 1696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12312 ave 12312 max 12312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12312 Ave neighs/atom = 1.539 Neighbor list builds = 72 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.158526727162, Press = 25.3999083368962 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 62 62 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.296 | 7.296 | 7.296 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -173846.38 -173846.38 -174102.22 -174102.22 247.43115 247.43115 2655611.1 2655611.1 40.177632 40.177632 28000 -173747.58 -173747.58 -173986.56 -173986.56 231.12691 231.12691 2665389 2665389 15.687191 15.687191 Loop time of 2.78723 on 1 procs for 1000 steps with 8000 atoms Performance: 30.998 ns/day, 0.774 hours/ns, 358.779 timesteps/s, 2.870 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1441 | 2.1441 | 2.1441 | 0.0 | 76.92 Neigh | 0.30757 | 0.30757 | 0.30757 | 0.0 | 11.03 Comm | 0.019148 | 0.019148 | 0.019148 | 0.0 | 0.69 Output | 7.9219e-05 | 7.9219e-05 | 7.9219e-05 | 0.0 | 0.00 Modify | 0.29359 | 0.29359 | 0.29359 | 0.0 | 10.53 Other | | 0.02278 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1679 ave 1679 max 1679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12380 ave 12380 max 12380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12380 Ave neighs/atom = 1.5475 Neighbor list builds = 107 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 257.059393395662, Press = 24.5725841345695 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 62 62 62 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.295 | 7.295 | 7.295 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -173747.58 -173747.58 -173986.56 -173986.56 231.12691 231.12691 2665389 2665389 15.687191 15.687191 29000 -173728.74 -173728.74 -173988.31 -173988.31 251.03888 251.03888 3174320.4 3174320.4 53.175648 53.175648 Loop time of 2.64773 on 1 procs for 1000 steps with 8000 atoms Performance: 32.632 ns/day, 0.735 hours/ns, 377.682 timesteps/s, 3.021 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0328 | 2.0328 | 2.0328 | 0.0 | 76.77 Neigh | 0.29554 | 0.29554 | 0.29554 | 0.0 | 11.16 Comm | 0.018224 | 0.018224 | 0.018224 | 0.0 | 0.69 Output | 8.8336e-05 | 8.8336e-05 | 8.8336e-05 | 0.0 | 0.00 Modify | 0.27963 | 0.27963 | 0.27963 | 0.0 | 10.56 Other | | 0.02148 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1547 ave 1547 max 1547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11928 ave 11928 max 11928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11928 Ave neighs/atom = 1.491 Neighbor list builds = 108 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 256.98688420564, Press = 23.9004637121335 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 66 66 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.512 | 7.512 | 7.512 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -173728.74 -173728.74 -173988.31 -173988.31 251.03888 251.03888 3174320.4 3174320.4 53.175648 53.175648 30000 -173741.58 -173741.58 -173990.37 -173990.37 240.61332 240.61332 3403996.8 3403996.8 1.713784 1.713784 Loop time of 2.74964 on 1 procs for 1000 steps with 8000 atoms Performance: 31.422 ns/day, 0.764 hours/ns, 363.684 timesteps/s, 2.909 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2054 | 2.2054 | 2.2054 | 0.0 | 80.21 Neigh | 0.21574 | 0.21574 | 0.21574 | 0.0 | 7.85 Comm | 0.015478 | 0.015478 | 0.015478 | 0.0 | 0.56 Output | 7.0061e-05 | 7.0061e-05 | 7.0061e-05 | 0.0 | 0.00 Modify | 0.29091 | 0.29091 | 0.29091 | 0.0 | 10.58 Other | | 0.02199 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1516 ave 1516 max 1516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11564 ave 11564 max 11564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11564 Ave neighs/atom = 1.4455 Neighbor list builds = 73 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 256.906590836329, Press = 23.1168417177297 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.631 | 7.631 | 7.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -173741.58 -173741.58 -173990.37 -173990.37 240.61332 240.61332 3403996.8 3403996.8 1.713784 1.713784 31000 -173744.35 -173744.35 -173982.72 -173982.72 230.53761 230.53761 3493760.1 3493760.1 -20.408493 -20.408493 Loop time of 2.35363 on 1 procs for 1000 steps with 8000 atoms Performance: 36.709 ns/day, 0.654 hours/ns, 424.876 timesteps/s, 3.399 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8584 | 1.8584 | 1.8584 | 0.0 | 78.96 Neigh | 0.19562 | 0.19562 | 0.19562 | 0.0 | 8.31 Comm | 0.013355 | 0.013355 | 0.013355 | 0.0 | 0.57 Output | 7.5562e-05 | 7.5562e-05 | 7.5562e-05 | 0.0 | 0.00 Modify | 0.26682 | 0.26682 | 0.26682 | 0.0 | 11.34 Other | | 0.0194 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1489 ave 1489 max 1489 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11714 ave 11714 max 11714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11714 Ave neighs/atom = 1.46425 Neighbor list builds = 75 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.8146153746, Press = 22.3481913483102 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.631 | 7.631 | 7.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -173744.35 -173744.35 -173982.72 -173982.72 230.53761 230.53761 3493760.1 3493760.1 -20.408493 -20.408493 32000 -173685.47 -173685.47 -173946.58 -173946.58 252.53968 252.53968 3170322.9 3170322.9 53.806489 53.806489 Loop time of 2.47036 on 1 procs for 1000 steps with 8000 atoms Performance: 34.975 ns/day, 0.686 hours/ns, 404.799 timesteps/s, 3.238 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9551 | 1.9551 | 1.9551 | 0.0 | 79.14 Neigh | 0.20498 | 0.20498 | 0.20498 | 0.0 | 8.30 Comm | 0.014368 | 0.014368 | 0.014368 | 0.0 | 0.58 Output | 8.8907e-05 | 8.8907e-05 | 8.8907e-05 | 0.0 | 0.00 Modify | 0.27567 | 0.27567 | 0.27567 | 0.0 | 11.16 Other | | 0.02013 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1557 ave 1557 max 1557 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12140 ave 12140 max 12140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12140 Ave neighs/atom = 1.5175 Neighbor list builds = 78 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.756836681514, Press = 21.6074683427523 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 66 66 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.513 | 7.513 | 7.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -173685.47 -173685.47 -173946.58 -173946.58 252.53968 252.53968 3170322.9 3170322.9 53.806489 53.806489 33000 -173677.46 -173677.46 -173921.52 -173921.52 236.0514 236.0514 3163638.8 3163638.8 20.175964 20.175964 Loop time of 2.88389 on 1 procs for 1000 steps with 8000 atoms Performance: 29.959 ns/day, 0.801 hours/ns, 346.753 timesteps/s, 2.774 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2756 | 2.2756 | 2.2756 | 0.0 | 78.91 Neigh | 0.24836 | 0.24836 | 0.24836 | 0.0 | 8.61 Comm | 0.016659 | 0.016659 | 0.016659 | 0.0 | 0.58 Output | 7.2486e-05 | 7.2486e-05 | 7.2486e-05 | 0.0 | 0.00 Modify | 0.32114 | 0.32114 | 0.32114 | 0.0 | 11.14 Other | | 0.02209 | | | 0.77 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1567 ave 1567 max 1567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12156 ave 12156 max 12156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12156 Ave neighs/atom = 1.5195 Neighbor list builds = 83 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.691079752934, Press = 20.9340134755186 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 66 66 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.513 | 7.513 | 7.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -173677.46 -173677.46 -173921.52 -173921.52 236.0514 236.0514 3163638.8 3163638.8 20.175964 20.175964 34000 -173762.12 -173762.12 -174016.78 -174016.78 246.29648 246.29648 3491940.2 3491940.2 -51.291787 -51.291787 Loop time of 2.34979 on 1 procs for 1000 steps with 8000 atoms Performance: 36.769 ns/day, 0.653 hours/ns, 425.570 timesteps/s, 3.405 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8492 | 1.8492 | 1.8492 | 0.0 | 78.70 Neigh | 0.20371 | 0.20371 | 0.20371 | 0.0 | 8.67 Comm | 0.01391 | 0.01391 | 0.01391 | 0.0 | 0.59 Output | 7.5311e-05 | 7.5311e-05 | 7.5311e-05 | 0.0 | 0.00 Modify | 0.26345 | 0.26345 | 0.26345 | 0.0 | 11.21 Other | | 0.0194 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1504 ave 1504 max 1504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11834 ave 11834 max 11834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11834 Ave neighs/atom = 1.47925 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.630783029208, Press = 20.3327348903446 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.631 | 7.631 | 7.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -173762.12 -173762.12 -174016.78 -174016.78 246.29648 246.29648 3491940.2 3491940.2 -51.291787 -51.291787 35000 -173757.82 -173757.82 -173997.87 -173997.87 232.16919 232.16919 3674400.4 3674400.4 43.486909 43.486909 Loop time of 2.68013 on 1 procs for 1000 steps with 8000 atoms Performance: 32.237 ns/day, 0.744 hours/ns, 373.116 timesteps/s, 2.985 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1321 | 2.1321 | 2.1321 | 0.0 | 79.55 Neigh | 0.20716 | 0.20716 | 0.20716 | 0.0 | 7.73 Comm | 0.014696 | 0.014696 | 0.014696 | 0.0 | 0.55 Output | 8.8797e-05 | 8.8797e-05 | 8.8797e-05 | 0.0 | 0.00 Modify | 0.30466 | 0.30466 | 0.30466 | 0.0 | 11.37 Other | | 0.02139 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1476 ave 1476 max 1476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11622 ave 11622 max 11622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11622 Ave neighs/atom = 1.45275 Neighbor list builds = 73 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 256.547280880408, Press = 19.7568588621422 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 69 69 69 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.692 | 7.692 | 7.692 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -173757.82 -173757.82 -173997.87 -173997.87 232.16919 232.16919 3674400.4 3674400.4 43.486909 43.486909 36000 -173738.82 -173738.82 -174003.27 -174003.27 255.76533 255.76533 3512554.2 3512554.2 -21.74305 -21.74305 Loop time of 2.44067 on 1 procs for 1000 steps with 8000 atoms Performance: 35.400 ns/day, 0.678 hours/ns, 409.723 timesteps/s, 3.278 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8875 | 1.8875 | 1.8875 | 0.0 | 77.34 Neigh | 0.24514 | 0.24514 | 0.24514 | 0.0 | 10.04 Comm | 0.014538 | 0.014538 | 0.014538 | 0.0 | 0.60 Output | 6.0053e-05 | 6.0053e-05 | 6.0053e-05 | 0.0 | 0.00 Modify | 0.27239 | 0.27239 | 0.27239 | 0.0 | 11.16 Other | | 0.02105 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1478 ave 1478 max 1478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11810 ave 11810 max 11810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11810 Ave neighs/atom = 1.47625 Neighbor list builds = 89 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.485372362201, Press = 19.1992536149373 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.631 | 7.631 | 7.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -173738.82 -173738.82 -174003.27 -174003.27 255.76533 255.76533 3512554.2 3512554.2 -21.74305 -21.74305 37000 -173737.07 -173737.07 -173987.42 -173987.42 242.12344 242.12344 3870325.5 3870325.5 -2.5519121 -2.5519121 Loop time of 2.37047 on 1 procs for 1000 steps with 8000 atoms Performance: 36.448 ns/day, 0.658 hours/ns, 421.857 timesteps/s, 3.375 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.81 | 1.81 | 1.81 | 0.0 | 76.36 Neigh | 0.27629 | 0.27629 | 0.27629 | 0.0 | 11.66 Comm | 0.015697 | 0.015697 | 0.015697 | 0.0 | 0.66 Output | 6.6925e-05 | 6.6925e-05 | 6.6925e-05 | 0.0 | 0.00 Modify | 0.24717 | 0.24717 | 0.24717 | 0.0 | 10.43 Other | | 0.02127 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1413 ave 1413 max 1413 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11466 ave 11466 max 11466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11466 Ave neighs/atom = 1.43325 Neighbor list builds = 104 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.442124060937, Press = 18.7018727287606 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 71 71 71 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.821 | 7.821 | 7.821 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -173737.07 -173737.07 -173987.42 -173987.42 242.12344 242.12344 3870325.5 3870325.5 -2.5519121 -2.5519121 38000 -173766.7 -173766.7 -174027.88 -174027.88 252.60506 252.60506 4403600 4403600 16.820363 16.820363 Loop time of 2.43638 on 1 procs for 1000 steps with 8000 atoms Performance: 35.462 ns/day, 0.677 hours/ns, 410.444 timesteps/s, 3.284 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8722 | 1.8722 | 1.8722 | 0.0 | 76.84 Neigh | 0.26016 | 0.26016 | 0.26016 | 0.0 | 10.68 Comm | 0.015058 | 0.015058 | 0.015058 | 0.0 | 0.62 Output | 6.1466e-05 | 6.1466e-05 | 6.1466e-05 | 0.0 | 0.00 Modify | 0.26694 | 0.26694 | 0.26694 | 0.0 | 10.96 Other | | 0.02198 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1354 ave 1354 max 1354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11220 ave 11220 max 11220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11220 Ave neighs/atom = 1.4025 Neighbor list builds = 99 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.382357926267, Press = 18.2299463831248 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 74 74 74 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.026 | 8.026 | 8.026 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -173766.7 -173766.7 -174027.88 -174027.88 252.60506 252.60506 4403600 4403600 16.820363 16.820363 39000 -173752.38 -173752.38 -174005.19 -174005.19 244.50483 244.50483 5180050.4 5180050.4 -3.9745634 -3.9745634 Loop time of 2.26655 on 1 procs for 1000 steps with 8000 atoms Performance: 38.120 ns/day, 0.630 hours/ns, 441.200 timesteps/s, 3.530 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7731 | 1.7731 | 1.7731 | 0.0 | 78.23 Neigh | 0.2195 | 0.2195 | 0.2195 | 0.0 | 9.68 Comm | 0.013626 | 0.013626 | 0.013626 | 0.0 | 0.60 Output | 6.6324e-05 | 6.6324e-05 | 6.6324e-05 | 0.0 | 0.00 Modify | 0.23954 | 0.23954 | 0.23954 | 0.0 | 10.57 Other | | 0.02068 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1285 ave 1285 max 1285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10874 ave 10874 max 10874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10874 Ave neighs/atom = 1.35925 Neighbor list builds = 90 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.336410872419, Press = 17.7790861308272 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 78 78 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.326 | 8.326 | 8.326 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -173752.38 -173752.38 -174005.19 -174005.19 244.50483 244.50483 5180050.4 5180050.4 -3.9745634 -3.9745634 40000 -173751.03 -173751.03 -174012.03 -174012.03 252.43847 252.43847 6021817.4 6021817.4 20.642249 20.642249 Loop time of 2.23509 on 1 procs for 1000 steps with 8000 atoms Performance: 38.656 ns/day, 0.621 hours/ns, 447.409 timesteps/s, 3.579 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7574 | 1.7574 | 1.7574 | 0.0 | 78.63 Neigh | 0.20545 | 0.20545 | 0.20545 | 0.0 | 9.19 Comm | 0.012852 | 0.012852 | 0.012852 | 0.0 | 0.58 Output | 5.8881e-05 | 5.8881e-05 | 5.8881e-05 | 0.0 | 0.00 Modify | 0.23895 | 0.23895 | 0.23895 | 0.0 | 10.69 Other | | 0.02037 | | | 0.91 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1221 ave 1221 max 1221 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10614 ave 10614 max 10614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10614 Ave neighs/atom = 1.32675 Neighbor list builds = 83 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.272032690492, Press = 17.3615089434101 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 82 82 82 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.657 | 8.657 | 8.657 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -173751.03 -173751.03 -174012.03 -174012.03 252.43847 252.43847 6021817.4 6021817.4 20.642249 20.642249 41000 -173745.41 -173745.41 -174015.77 -174015.77 261.48407 261.48407 7070169.1 7070169.1 24.085081 24.085081 Loop time of 2.24003 on 1 procs for 1000 steps with 8000 atoms Performance: 38.571 ns/day, 0.622 hours/ns, 446.422 timesteps/s, 3.571 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7517 | 1.7517 | 1.7517 | 0.0 | 78.20 Neigh | 0.21914 | 0.21914 | 0.21914 | 0.0 | 9.78 Comm | 0.012781 | 0.012781 | 0.012781 | 0.0 | 0.57 Output | 5.6866e-05 | 5.6866e-05 | 5.6866e-05 | 0.0 | 0.00 Modify | 0.23629 | 0.23629 | 0.23629 | 0.0 | 10.55 Other | | 0.02009 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1163 ave 1163 max 1163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10366 ave 10366 max 10366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10366 Ave neighs/atom = 1.29575 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.211179845281, Press = 16.9500588782727 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 86 86 86 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.019 | 9.019 | 9.019 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -173745.41 -173745.41 -174015.77 -174015.77 261.48407 261.48407 7070169.1 7070169.1 24.085081 24.085081 42000 -173731.8 -173731.8 -174007.43 -174007.43 266.58539 266.58539 7838350.3 7838350.3 -7.8796509 -7.8796509 Loop time of 2.24743 on 1 procs for 1000 steps with 8000 atoms Performance: 38.444 ns/day, 0.624 hours/ns, 444.953 timesteps/s, 3.560 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7437 | 1.7437 | 1.7437 | 0.0 | 77.59 Neigh | 0.23479 | 0.23479 | 0.23479 | 0.0 | 10.45 Comm | 0.012475 | 0.012475 | 0.012475 | 0.0 | 0.56 Output | 5.5914e-05 | 5.5914e-05 | 5.5914e-05 | 0.0 | 0.00 Modify | 0.23636 | 0.23636 | 0.23636 | 0.0 | 10.52 Other | | 0.02006 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1097 ave 1097 max 1097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10334 ave 10334 max 10334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10334 Ave neighs/atom = 1.29175 Neighbor list builds = 91 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.157265593407, Press = 16.5371658337164 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 89 89 89 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.312 | 9.312 | 9.312 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -173731.8 -173731.8 -174007.43 -174007.43 266.58539 266.58539 7838350.3 7838350.3 -7.8796509 -7.8796509 43000 -173750.16 -173750.16 -174011.36 -174011.36 252.63099 252.63099 7083202.2 7083202.2 -14.138492 -14.138492 Loop time of 2.21382 on 1 procs for 1000 steps with 8000 atoms Performance: 39.028 ns/day, 0.615 hours/ns, 451.708 timesteps/s, 3.614 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7418 | 1.7418 | 1.7418 | 0.0 | 78.68 Neigh | 0.20371 | 0.20371 | 0.20371 | 0.0 | 9.20 Comm | 0.011661 | 0.011661 | 0.011661 | 0.0 | 0.53 Output | 5.6105e-05 | 5.6105e-05 | 5.6105e-05 | 0.0 | 0.00 Modify | 0.23728 | 0.23728 | 0.23728 | 0.0 | 10.72 Other | | 0.01928 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1129 ave 1129 max 1129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10542 ave 10542 max 10542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10542 Ave neighs/atom = 1.31775 Neighbor list builds = 81 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.094320962928, Press = 16.1406567663952 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 86 86 86 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.019 | 9.019 | 9.019 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -173750.16 -173750.16 -174011.36 -174011.36 252.63099 252.63099 7083202.2 7083202.2 -14.138492 -14.138492 44000 -173736.08 -173736.08 -173980.78 -173980.78 236.66521 236.66521 6800929.9 6800929.9 17.24767 17.24767 Loop time of 2.20782 on 1 procs for 1000 steps with 8000 atoms Performance: 39.134 ns/day, 0.613 hours/ns, 452.935 timesteps/s, 3.623 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7542 | 1.7542 | 1.7542 | 0.0 | 79.45 Neigh | 0.18829 | 0.18829 | 0.18829 | 0.0 | 8.53 Comm | 0.011279 | 0.011279 | 0.011279 | 0.0 | 0.51 Output | 7.2216e-05 | 7.2216e-05 | 7.2216e-05 | 0.0 | 0.00 Modify | 0.23496 | 0.23496 | 0.23496 | 0.0 | 10.64 Other | | 0.01906 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1144 ave 1144 max 1144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10538 ave 10538 max 10538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10538 Ave neighs/atom = 1.31725 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 256.037524058297, Press = 15.759815776775 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 85 85 85 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.925 | 8.925 | 8.925 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -173736.08 -173736.08 -173980.78 -173980.78 236.66521 236.66521 6800929.9 6800929.9 17.24767 17.24767 45000 -173693.2 -173693.2 -173962.54 -173962.54 260.48735 260.48735 7909818.4 7909818.4 0.86926138 0.86926138 Loop time of 2.3472 on 1 procs for 1000 steps with 8000 atoms Performance: 36.810 ns/day, 0.652 hours/ns, 426.040 timesteps/s, 3.408 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7554 | 1.7554 | 1.7554 | 0.0 | 74.79 Neigh | 0.32027 | 0.32027 | 0.32027 | 0.0 | 13.64 Comm | 0.014802 | 0.014802 | 0.014802 | 0.0 | 0.63 Output | 5.5204e-05 | 5.5204e-05 | 5.5204e-05 | 0.0 | 0.00 Modify | 0.23568 | 0.23568 | 0.23568 | 0.0 | 10.04 Other | | 0.02104 | | | 0.90 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1086 ave 1086 max 1086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10340 ave 10340 max 10340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10340 Ave neighs/atom = 1.2925 Neighbor list builds = 121 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.989067944902, Press = 15.4406969060268 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 89 89 89 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.312 | 9.312 | 9.312 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -173693.2 -173693.2 -173962.54 -173962.54 260.48735 260.48735 7909818.4 7909818.4 0.86926138 0.86926138 46000 -173692.4 -173692.4 -173949.97 -173949.97 249.11177 249.11177 9276972.7 9276972.7 6.743036 6.743036 Loop time of 2.65576 on 1 procs for 1000 steps with 8000 atoms Performance: 32.533 ns/day, 0.738 hours/ns, 376.540 timesteps/s, 3.012 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0408 | 2.0408 | 2.0408 | 0.0 | 76.84 Neigh | 0.3028 | 0.3028 | 0.3028 | 0.0 | 11.40 Comm | 0.014269 | 0.014269 | 0.014269 | 0.0 | 0.54 Output | 9.4878e-05 | 9.4878e-05 | 9.4878e-05 | 0.0 | 0.00 Modify | 0.27544 | 0.27544 | 0.27544 | 0.0 | 10.37 Other | | 0.02237 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1059 ave 1059 max 1059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10310 ave 10310 max 10310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10310 Ave neighs/atom = 1.28875 Neighbor list builds = 96 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.930856595068, Press = 15.1288189811533 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 94 94 94 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.845 | 9.845 | 9.845 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -173692.4 -173692.4 -173949.97 -173949.97 249.11177 249.11177 9276972.7 9276972.7 6.743036 6.743036 47000 -173695.33 -173695.33 -173962.77 -173962.77 258.66395 258.66395 10451041 10451041 -4.1665569 -4.1665569 Loop time of 2.44554 on 1 procs for 1000 steps with 8000 atoms Performance: 35.330 ns/day, 0.679 hours/ns, 408.907 timesteps/s, 3.271 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9014 | 1.9014 | 1.9014 | 0.0 | 77.75 Neigh | 0.25385 | 0.25385 | 0.25385 | 0.0 | 10.38 Comm | 0.011964 | 0.011964 | 0.011964 | 0.0 | 0.49 Output | 7.0633e-05 | 7.0633e-05 | 7.0633e-05 | 0.0 | 0.00 Modify | 0.25774 | 0.25774 | 0.25774 | 0.0 | 10.54 Other | | 0.02054 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 995 ave 995 max 995 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10146 ave 10146 max 10146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10146 Ave neighs/atom = 1.26825 Neighbor list builds = 80 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.876520242476, Press = 14.8103435428848 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 98 98 98 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.31 | 10.31 | 10.31 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -173695.33 -173695.33 -173962.77 -173962.77 258.66395 258.66395 10451041 10451041 -4.1665569 -4.1665569 48000 -173652.33 -173652.33 -173919.43 -173919.43 258.32512 258.32512 12565359 12565359 -0.95125953 -0.95125953 Loop time of 2.35964 on 1 procs for 1000 steps with 8000 atoms Performance: 36.616 ns/day, 0.655 hours/ns, 423.794 timesteps/s, 3.390 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7995 | 1.7995 | 1.7995 | 0.0 | 76.26 Neigh | 0.28193 | 0.28193 | 0.28193 | 0.0 | 11.95 Comm | 0.011994 | 0.011994 | 0.011994 | 0.0 | 0.51 Output | 7.444e-05 | 7.444e-05 | 7.444e-05 | 0.0 | 0.00 Modify | 0.24517 | 0.24517 | 0.24517 | 0.0 | 10.39 Other | | 0.02095 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 926 ave 926 max 926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10140 ave 10140 max 10140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10140 Ave neighs/atom = 1.2675 Neighbor list builds = 91 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.825735074001, Press = 14.5105687428374 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 104 104 104 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.08 | 11.08 | 11.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -173652.33 -173652.33 -173919.43 -173919.43 258.32512 258.32512 12565359 12565359 -0.95125953 -0.95125953 49000 -173646.47 -173646.47 -173912.49 -173912.49 257.28591 257.28591 14827155 14827155 -5.3013199 -5.3013199 Loop time of 2.45182 on 1 procs for 1000 steps with 8000 atoms Performance: 35.239 ns/day, 0.681 hours/ns, 407.860 timesteps/s, 3.263 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7318 | 1.7318 | 1.7318 | 0.0 | 70.63 Neigh | 0.42644 | 0.42644 | 0.42644 | 0.0 | 17.39 Comm | 0.012718 | 0.012718 | 0.012718 | 0.0 | 0.52 Output | 7.9068e-05 | 7.9068e-05 | 7.9068e-05 | 0.0 | 0.00 Modify | 0.25912 | 0.25912 | 0.25912 | 0.0 | 10.57 Other | | 0.02165 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 875 ave 875 max 875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10034 ave 10034 max 10034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10034 Ave neighs/atom = 1.25425 Neighbor list builds = 106 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.777522035987, Press = 14.2254527934384 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 110 110 110 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.94 | 11.94 | 11.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -173646.47 -173646.47 -173912.49 -173912.49 257.28591 257.28591 14827155 14827155 -5.3013199 -5.3013199 50000 -173632.25 -173632.25 -173882.6 -173882.6 242.1283 242.1283 16319445 16319445 6.4519278 6.4519278 Loop time of 2.46028 on 1 procs for 1000 steps with 8000 atoms Performance: 35.118 ns/day, 0.683 hours/ns, 406.458 timesteps/s, 3.252 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7186 | 1.7186 | 1.7186 | 0.0 | 69.85 Neigh | 0.45413 | 0.45413 | 0.45413 | 0.0 | 18.46 Comm | 0.011669 | 0.011669 | 0.011669 | 0.0 | 0.47 Output | 8.042e-05 | 8.042e-05 | 8.042e-05 | 0.0 | 0.00 Modify | 0.25517 | 0.25517 | 0.25517 | 0.0 | 10.37 Other | | 0.02068 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 850 ave 850 max 850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9976 Ave neighs/atom = 1.247 Neighbor list builds = 99 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.73089048775, Press = 13.9434880595224 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 114 114 114 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.57 | 12.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -173632.25 -173632.25 -173882.6 -173882.6 242.1283 242.1283 16319445 16319445 6.4519278 6.4519278 51000 -173633.11 -173633.11 -173885.54 -173885.54 244.14301 244.14301 16960807 16960807 18.29235 18.29235 Loop time of 2.28987 on 1 procs for 1000 steps with 8000 atoms Performance: 37.731 ns/day, 0.636 hours/ns, 436.705 timesteps/s, 3.494 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7113 | 1.7113 | 1.7113 | 0.0 | 74.73 Neigh | 0.28716 | 0.28716 | 0.28716 | 0.0 | 12.54 Comm | 0.010389 | 0.010389 | 0.010389 | 0.0 | 0.45 Output | 8.2715e-05 | 8.2715e-05 | 8.2715e-05 | 0.0 | 0.00 Modify | 0.26148 | 0.26148 | 0.26148 | 0.0 | 11.42 Other | | 0.01944 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 854 ave 854 max 854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9984 ave 9984 max 9984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9984 Ave neighs/atom = 1.248 Neighbor list builds = 84 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.685148758149, Press = 13.6667149351014 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 115 115 115 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.73 | 12.73 | 12.73 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -173633.11 -173633.11 -173885.54 -173885.54 244.14301 244.14301 16960807 16960807 18.29235 18.29235 52000 -173633.79 -173633.79 -173907.23 -173907.23 264.45969 264.45969 15780233 15780233 -12.163253 -12.163253 Loop time of 2.43572 on 1 procs for 1000 steps with 8000 atoms Performance: 35.472 ns/day, 0.677 hours/ns, 410.556 timesteps/s, 3.284 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7455 | 1.7455 | 1.7455 | 0.0 | 71.66 Neigh | 0.39653 | 0.39653 | 0.39653 | 0.0 | 16.28 Comm | 0.011625 | 0.011625 | 0.011625 | 0.0 | 0.48 Output | 8.9188e-05 | 8.9188e-05 | 8.9188e-05 | 0.0 | 0.00 Modify | 0.26221 | 0.26221 | 0.26221 | 0.0 | 10.77 Other | | 0.01975 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 871 ave 871 max 871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10030 ave 10030 max 10030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10030 Ave neighs/atom = 1.25375 Neighbor list builds = 99 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.637926888731, Press = 13.3963733149512 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 112 112 112 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.25 | 12.25 | 12.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -173633.79 -173633.79 -173907.23 -173907.23 264.45969 264.45969 15780233 15780233 -12.163253 -12.163253 53000 -173598.52 -173598.52 -173850.75 -173850.75 243.9468 243.9468 18153891 18153891 -4.8020107 -4.8020107 Loop time of 2.58935 on 1 procs for 1000 steps with 8000 atoms Performance: 33.368 ns/day, 0.719 hours/ns, 386.198 timesteps/s, 3.090 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7964 | 1.7964 | 1.7964 | 0.0 | 69.38 Neigh | 0.48562 | 0.48562 | 0.48562 | 0.0 | 18.75 Comm | 0.013353 | 0.013353 | 0.013353 | 0.0 | 0.52 Output | 9.575e-05 | 9.575e-05 | 9.575e-05 | 0.0 | 0.00 Modify | 0.27276 | 0.27276 | 0.27276 | 0.0 | 10.53 Other | | 0.02114 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 841 ave 841 max 841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9972 ave 9972 max 9972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9972 Ave neighs/atom = 1.2465 Neighbor list builds = 118 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.60121179169, Press = 13.145356446133 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 118 118 118 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -173598.52 -173598.52 -173850.75 -173850.75 243.9468 243.9468 18153891 18153891 -4.8020107 -4.8020107 54000 -173600.41 -173600.41 -173865.13 -173865.13 256.02824 256.02824 20786154 20786154 8.8127116 8.8127116 Loop time of 2.57777 on 1 procs for 1000 steps with 8000 atoms Performance: 33.517 ns/day, 0.716 hours/ns, 387.932 timesteps/s, 3.103 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7651 | 1.7651 | 1.7651 | 0.0 | 68.47 Neigh | 0.51542 | 0.51542 | 0.51542 | 0.0 | 19.99 Comm | 0.013051 | 0.013051 | 0.013051 | 0.0 | 0.51 Output | 8.8456e-05 | 8.8456e-05 | 8.8456e-05 | 0.0 | 0.00 Modify | 0.26293 | 0.26293 | 0.26293 | 0.0 | 10.20 Other | | 0.02117 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 799 ave 799 max 799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9952 ave 9952 max 9952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9952 Ave neighs/atom = 1.244 Neighbor list builds = 119 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.551603121786, Press = 12.9048077334162 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 123 123 123 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.14 | 14.14 | 14.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -173600.41 -173600.41 -173865.13 -173865.13 256.02824 256.02824 20786154 20786154 8.8127116 8.8127116 55000 -173592.91 -173592.91 -173825.56 -173825.56 225.01627 225.01627 22187722 22187722 1.914151 1.914151 Loop time of 2.73399 on 1 procs for 1000 steps with 8000 atoms Performance: 31.602 ns/day, 0.759 hours/ns, 365.765 timesteps/s, 2.926 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8783 | 1.8783 | 1.8783 | 0.0 | 68.70 Neigh | 0.53867 | 0.53867 | 0.53867 | 0.0 | 19.70 Comm | 0.012275 | 0.012275 | 0.012275 | 0.0 | 0.45 Output | 7.6153e-05 | 7.6153e-05 | 7.6153e-05 | 0.0 | 0.00 Modify | 0.28256 | 0.28256 | 0.28256 | 0.0 | 10.34 Other | | 0.02217 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 777 ave 777 max 777 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9908 ave 9908 max 9908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9908 Ave neighs/atom = 1.2385 Neighbor list builds = 101 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.508859403042, Press = 12.6649049681127 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 126 126 126 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.72 | 14.72 | 14.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -173592.91 -173592.91 -173825.56 -173825.56 225.01627 225.01627 22187722 22187722 1.914151 1.914151 56000 -173588.28 -173588.28 -173852.89 -173852.89 255.92311 255.92311 25515861 25515861 -1.8332324 -1.8332324 Loop time of 2.81889 on 1 procs for 1000 steps with 8000 atoms Performance: 30.650 ns/day, 0.783 hours/ns, 354.750 timesteps/s, 2.838 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7845 | 1.7845 | 1.7845 | 0.0 | 63.31 Neigh | 0.7262 | 0.7262 | 0.7262 | 0.0 | 25.76 Comm | 0.015778 | 0.015778 | 0.015778 | 0.0 | 0.56 Output | 9.0279e-05 | 9.0279e-05 | 9.0279e-05 | 0.0 | 0.00 Modify | 0.26985 | 0.26985 | 0.26985 | 0.0 | 9.57 Other | | 0.02243 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 729 ave 729 max 729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9894 ave 9894 max 9894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9894 Ave neighs/atom = 1.23675 Neighbor list builds = 112 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.46915194023, Press = 12.4364565932027 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 132 132 132 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -173588.28 -173588.28 -173852.89 -173852.89 255.92311 255.92311 25515861 25515861 -1.8332324 -1.8332324 57000 -173594.91 -173594.91 -173855.46 -173855.46 251.98922 251.98922 26543342 26543342 6.3622631 6.3622631 Loop time of 2.87897 on 1 procs for 1000 steps with 8000 atoms Performance: 30.011 ns/day, 0.800 hours/ns, 347.347 timesteps/s, 2.779 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8565 | 1.8565 | 1.8565 | 0.0 | 64.49 Neigh | 0.70948 | 0.70948 | 0.70948 | 0.0 | 24.64 Comm | 0.012219 | 0.012219 | 0.012219 | 0.0 | 0.42 Output | 8.4759e-05 | 8.4759e-05 | 8.4759e-05 | 0.0 | 0.00 Modify | 0.27796 | 0.27796 | 0.27796 | 0.0 | 9.65 Other | | 0.0227 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 707 ave 707 max 707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9900 ave 9900 max 9900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9900 Ave neighs/atom = 1.2375 Neighbor list builds = 107 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.425134703424, Press = 12.2160373538665 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 134 134 134 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.39 | 16.39 | 16.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -173594.91 -173594.91 -173855.46 -173855.46 251.98922 251.98922 26543342 26543342 6.3622631 6.3622631 58000 -173593.56 -173593.56 -173859.37 -173859.37 257.08299 257.08299 24700372 24700372 -4.885775 -4.885775 Loop time of 2.55857 on 1 procs for 1000 steps with 8000 atoms Performance: 33.769 ns/day, 0.711 hours/ns, 390.843 timesteps/s, 3.127 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8283 | 1.8283 | 1.8283 | 0.0 | 71.46 Neigh | 0.4254 | 0.4254 | 0.4254 | 0.0 | 16.63 Comm | 0.010875 | 0.010875 | 0.010875 | 0.0 | 0.43 Output | 7.7715e-05 | 7.7715e-05 | 7.7715e-05 | 0.0 | 0.00 Modify | 0.27442 | 0.27442 | 0.27442 | 0.0 | 10.73 Other | | 0.01953 | | | 0.76 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 736 ave 736 max 736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9880 ave 9880 max 9880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9880 Ave neighs/atom = 1.235 Neighbor list builds = 103 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.388773301436, Press = 12.0014160755846 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 130 130 130 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.53 | 15.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -173593.56 -173593.56 -173859.37 -173859.37 257.08299 257.08299 24700372 24700372 -4.885775 -4.885775 59000 -173587.22 -173587.22 -173850.63 -173850.63 254.7614 254.7614 25516648 25516648 1.2262976 1.2262976 Loop time of 2.32501 on 1 procs for 1000 steps with 8000 atoms Performance: 37.161 ns/day, 0.646 hours/ns, 430.105 timesteps/s, 3.441 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7043 | 1.7043 | 1.7043 | 0.0 | 73.30 Neigh | 0.33322 | 0.33322 | 0.33322 | 0.0 | 14.33 Comm | 0.012106 | 0.012106 | 0.012106 | 0.0 | 0.52 Output | 7.1605e-05 | 7.1605e-05 | 7.1605e-05 | 0.0 | 0.00 Modify | 0.25706 | 0.25706 | 0.25706 | 0.0 | 11.06 Other | | 0.01828 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 725 ave 725 max 725 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9864 ave 9864 max 9864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9864 Ave neighs/atom = 1.233 Neighbor list builds = 92 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 255.355483215491, Press = 11.7959174366269 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 132 132 132 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.95 | 15.95 | 15.95 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -173587.22 -173587.22 -173850.63 -173850.63 254.7614 254.7614 25516648 25516648 1.2262976 1.2262976 60000 -173587.47 -173587.47 -173862.5 -173862.5 265.99847 265.99847 24280515 24280515 -0.57940459 -0.57940459 Loop time of 2.29294 on 1 procs for 1000 steps with 8000 atoms Performance: 37.681 ns/day, 0.637 hours/ns, 436.121 timesteps/s, 3.489 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7057 | 1.7057 | 1.7057 | 0.0 | 74.39 Neigh | 0.31906 | 0.31906 | 0.31906 | 0.0 | 13.92 Comm | 0.0092382 | 0.0092382 | 0.0092382 | 0.0 | 0.40 Output | 7.0322e-05 | 7.0322e-05 | 7.0322e-05 | 0.0 | 0.00 Modify | 0.24071 | 0.24071 | 0.24071 | 0.0 | 10.50 Other | | 0.01815 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 742 ave 742 max 742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9914 ave 9914 max 9914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9914 Ave neighs/atom = 1.23925 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.317552537556, Press = 11.5960739981805 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 130 130 130 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.53 | 15.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -173587.47 -173587.47 -173862.5 -173862.5 265.99847 265.99847 24280515 24280515 -0.57940459 -0.57940459 61000 -173583.08 -173583.08 -173841.09 -173841.09 249.53892 249.53892 25257527 25257527 1.2658391 1.2658391 Loop time of 2.30599 on 1 procs for 1000 steps with 8000 atoms Performance: 37.468 ns/day, 0.641 hours/ns, 433.653 timesteps/s, 3.469 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7034 | 1.7034 | 1.7034 | 0.0 | 73.87 Neigh | 0.31865 | 0.31865 | 0.31865 | 0.0 | 13.82 Comm | 0.009 | 0.009 | 0.009 | 0.0 | 0.39 Output | 6.9942e-05 | 6.9942e-05 | 6.9942e-05 | 0.0 | 0.00 Modify | 0.25692 | 0.25692 | 0.25692 | 0.0 | 11.14 Other | | 0.01792 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 741 ave 741 max 741 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9890 ave 9890 max 9890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9890 Ave neighs/atom = 1.23625 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.288209781275, Press = 11.4025659457497 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 131 131 131 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.74 | 15.74 | 15.74 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -173583.08 -173583.08 -173841.09 -173841.09 249.53892 249.53892 25257527 25257527 1.2658391 1.2658391 62000 -173583.68 -173583.68 -173859.5 -173859.5 266.75773 266.75773 23159392 23159392 -2.3625479 -2.3625479 Loop time of 2.31407 on 1 procs for 1000 steps with 8000 atoms Performance: 37.337 ns/day, 0.643 hours/ns, 432.138 timesteps/s, 3.457 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7041 | 1.7041 | 1.7041 | 0.0 | 73.64 Neigh | 0.33083 | 0.33083 | 0.33083 | 0.0 | 14.30 Comm | 0.0092826 | 0.0092826 | 0.0092826 | 0.0 | 0.40 Output | 7.1194e-05 | 7.1194e-05 | 7.1194e-05 | 0.0 | 0.00 Modify | 0.25192 | 0.25192 | 0.25192 | 0.0 | 10.89 Other | | 0.01792 | | | 0.77 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9910 ave 9910 max 9910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9910 Ave neighs/atom = 1.23875 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.262452592677, Press = 11.2147994072028 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 128 128 128 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.12 | 15.12 | 15.12 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -173583.68 -173583.68 -173859.5 -173859.5 266.75773 266.75773 23159392 23159392 -2.3625479 -2.3625479 63000 -173580.06 -173580.06 -173840.67 -173840.67 252.05296 252.05296 23804930 23804930 -11.949025 -11.949025 Loop time of 2.40277 on 1 procs for 1000 steps with 8000 atoms Performance: 35.959 ns/day, 0.667 hours/ns, 416.187 timesteps/s, 3.329 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7195 | 1.7195 | 1.7195 | 0.0 | 71.56 Neigh | 0.39521 | 0.39521 | 0.39521 | 0.0 | 16.45 Comm | 0.010854 | 0.010854 | 0.010854 | 0.0 | 0.45 Output | 6.7788e-05 | 6.7788e-05 | 6.7788e-05 | 0.0 | 0.00 Modify | 0.25818 | 0.25818 | 0.25818 | 0.0 | 10.75 Other | | 0.01893 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 763 ave 763 max 763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9918 ave 9918 max 9918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9918 Ave neighs/atom = 1.23975 Neighbor list builds = 102 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.233308368141, Press = 11.0333105142677 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 129 129 129 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.32 | 15.32 | 15.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -173580.06 -173580.06 -173840.67 -173840.67 252.05296 252.05296 23804930 23804930 -11.949025 -11.949025 64000 -173594.15 -173594.15 -173864.09 -173864.09 261.07572 261.07572 23740269 23740269 2.4484088 2.4484088 Loop time of 2.41478 on 1 procs for 1000 steps with 8000 atoms Performance: 35.780 ns/day, 0.671 hours/ns, 414.117 timesteps/s, 3.313 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7072 | 1.7072 | 1.7072 | 0.0 | 70.70 Neigh | 0.42268 | 0.42268 | 0.42268 | 0.0 | 17.50 Comm | 0.0098085 | 0.0098085 | 0.0098085 | 0.0 | 0.41 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.25619 | 0.25619 | 0.25619 | 0.0 | 10.61 Other | | 0.01882 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 767 ave 767 max 767 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9884 ave 9884 max 9884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9884 Ave neighs/atom = 1.2355 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.212053109279, Press = 10.8592741255069 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 129 129 129 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.32 | 15.32 | 15.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -173594.15 -173594.15 -173864.09 -173864.09 261.07572 261.07572 23740269 23740269 2.4484088 2.4484088 65000 -173592.65 -173592.65 -173857.36 -173857.36 256.01751 256.01751 22804584 22804584 -0.19204126 -0.19204126 Loop time of 2.35511 on 1 procs for 1000 steps with 8000 atoms Performance: 36.686 ns/day, 0.654 hours/ns, 424.608 timesteps/s, 3.397 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7057 | 1.7057 | 1.7057 | 0.0 | 72.43 Neigh | 0.36489 | 0.36489 | 0.36489 | 0.0 | 15.49 Comm | 0.011851 | 0.011851 | 0.011851 | 0.0 | 0.50 Output | 7.7886e-05 | 7.7886e-05 | 7.7886e-05 | 0.0 | 0.00 Modify | 0.2542 | 0.2542 | 0.2542 | 0.0 | 10.79 Other | | 0.01839 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 764 ave 764 max 764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9944 ave 9944 max 9944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9944 Ave neighs/atom = 1.243 Neighbor list builds = 83 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.181574671783, Press = 10.6883789859955 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 127 127 127 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.91 | 14.91 | 14.91 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -173592.65 -173592.65 -173857.36 -173857.36 256.01751 256.01751 22804584 22804584 -0.19204126 -0.19204126 66000 -173596.76 -173596.76 -173842.38 -173842.38 237.54716 237.54716 19744212 19744212 5.0977531 5.0977531 Loop time of 2.49455 on 1 procs for 1000 steps with 8000 atoms Performance: 34.636 ns/day, 0.693 hours/ns, 400.875 timesteps/s, 3.207 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7932 | 1.7932 | 1.7932 | 0.0 | 71.89 Neigh | 0.40003 | 0.40003 | 0.40003 | 0.0 | 16.04 Comm | 0.010909 | 0.010909 | 0.010909 | 0.0 | 0.44 Output | 6.0423e-05 | 6.0423e-05 | 6.0423e-05 | 0.0 | 0.00 Modify | 0.27031 | 0.27031 | 0.27031 | 0.0 | 10.84 Other | | 0.02 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 809 ave 809 max 809 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9928 ave 9928 max 9928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9928 Ave neighs/atom = 1.241 Neighbor list builds = 91 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.147508158078, Press = 10.523980029311 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 121 121 121 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.77 | 13.77 | 13.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -173596.76 -173596.76 -173842.38 -173842.38 237.54716 237.54716 19744212 19744212 5.0977531 5.0977531 67000 -173620.02 -173620.02 -173866.19 -173866.19 238.08769 238.08769 19349607 19349607 5.0317614 5.0317614 Loop time of 2.40271 on 1 procs for 1000 steps with 8000 atoms Performance: 35.959 ns/day, 0.667 hours/ns, 416.196 timesteps/s, 3.330 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7085 | 1.7085 | 1.7085 | 0.0 | 71.11 Neigh | 0.40326 | 0.40326 | 0.40326 | 0.0 | 16.78 Comm | 0.012828 | 0.012828 | 0.012828 | 0.0 | 0.53 Output | 7.4669e-05 | 7.4669e-05 | 7.4669e-05 | 0.0 | 0.00 Modify | 0.25807 | 0.25807 | 0.25807 | 0.0 | 10.74 Other | | 0.01997 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 812 ave 812 max 812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9926 ave 9926 max 9926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9926 Ave neighs/atom = 1.24075 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.118533924128, Press = 10.364704411779 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 120 120 120 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -173620.02 -173620.02 -173866.19 -173866.19 238.08769 238.08769 19349607 19349607 5.0317614 5.0317614 68000 -173619.16 -173619.16 -173890.48 -173890.48 262.41045 262.41045 20188486 20188486 -4.5851028 -4.5851028 Loop time of 2.36001 on 1 procs for 1000 steps with 8000 atoms Performance: 36.610 ns/day, 0.656 hours/ns, 423.727 timesteps/s, 3.390 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7051 | 1.7051 | 1.7051 | 0.0 | 72.25 Neigh | 0.38333 | 0.38333 | 0.38333 | 0.0 | 16.24 Comm | 0.010962 | 0.010962 | 0.010962 | 0.0 | 0.46 Output | 7.2907e-05 | 7.2907e-05 | 7.2907e-05 | 0.0 | 0.00 Modify | 0.24113 | 0.24113 | 0.24113 | 0.0 | 10.22 Other | | 0.01943 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 792 ave 792 max 792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9892 ave 9892 max 9892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9892 Ave neighs/atom = 1.2365 Neighbor list builds = 93 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.093740644013, Press = 10.2105555041586 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 122 122 122 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.96 | 13.96 | 13.96 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -173619.16 -173619.16 -173890.48 -173890.48 262.41045 262.41045 20188486 20188486 -4.5851028 -4.5851028 69000 -173585.03 -173585.03 -173844.17 -173844.17 250.62674 250.62674 23695636 23695636 7.643778 7.643778 Loop time of 2.55796 on 1 procs for 1000 steps with 8000 atoms Performance: 33.777 ns/day, 0.711 hours/ns, 390.937 timesteps/s, 3.127 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7022 | 1.7022 | 1.7022 | 0.0 | 66.54 Neigh | 0.5711 | 0.5711 | 0.5711 | 0.0 | 22.33 Comm | 0.01214 | 0.01214 | 0.01214 | 0.0 | 0.47 Output | 7.2546e-05 | 7.2546e-05 | 7.2546e-05 | 0.0 | 0.00 Modify | 0.25148 | 0.25148 | 0.25148 | 0.0 | 9.83 Other | | 0.02097 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 752 ave 752 max 752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9852 ave 9852 max 9852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9852 Ave neighs/atom = 1.2315 Neighbor list builds = 115 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.069076138586, Press = 10.0644735265768 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 129 129 129 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.32 | 15.32 | 15.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -173585.03 -173585.03 -173844.17 -173844.17 250.62674 250.62674 23695636 23695636 7.643778 7.643778 70000 -173577.03 -173577.03 -173839.38 -173839.38 253.73695 253.73695 26895258 26895258 5.9491421 5.9491421 Loop time of 2.563 on 1 procs for 1000 steps with 8000 atoms Performance: 33.710 ns/day, 0.712 hours/ns, 390.167 timesteps/s, 3.121 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7027 | 1.7027 | 1.7027 | 0.0 | 66.43 Neigh | 0.58826 | 0.58826 | 0.58826 | 0.0 | 22.95 Comm | 0.011873 | 0.011873 | 0.011873 | 0.0 | 0.46 Output | 0.00011014 | 0.00011014 | 0.00011014 | 0.0 | 0.00 Modify | 0.23894 | 0.23894 | 0.23894 | 0.0 | 9.32 Other | | 0.0211 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 709 ave 709 max 709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9860 ave 9860 max 9860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9860 Ave neighs/atom = 1.2325 Neighbor list builds = 111 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.046466301365, Press = 9.92154691700754 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 134 134 134 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.39 | 16.39 | 16.39 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -173577.03 -173577.03 -173839.38 -173839.38 253.73695 253.73695 26895258 26895258 5.9491421 5.9491421 71000 -173577 -173577 -173844 -173844 258.23032 258.23032 27552777 27552777 -1.8352101 -1.8352101 Loop time of 2.55672 on 1 procs for 1000 steps with 8000 atoms Performance: 33.793 ns/day, 0.710 hours/ns, 391.126 timesteps/s, 3.129 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7007 | 1.7007 | 1.7007 | 0.0 | 66.52 Neigh | 0.57015 | 0.57015 | 0.57015 | 0.0 | 22.30 Comm | 0.0097796 | 0.0097796 | 0.0097796 | 0.0 | 0.38 Output | 7.98e-05 | 7.98e-05 | 7.98e-05 | 0.0 | 0.00 Modify | 0.25515 | 0.25515 | 0.25515 | 0.0 | 9.98 Other | | 0.02086 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9862 ave 9862 max 9862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9862 Ave neighs/atom = 1.23275 Neighbor list builds = 84 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.026137355021, Press = 9.77949547669598 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 135 135 135 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.61 | 16.61 | 16.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -173577 -173577 -173844 -173844 258.23032 258.23032 27552777 27552777 -1.8352101 -1.8352101 72000 -173575.63 -173575.63 -173842.82 -173842.82 258.41426 258.41426 29221791 29221791 4.2441148 4.2441148 Loop time of 2.69744 on 1 procs for 1000 steps with 8000 atoms Performance: 32.030 ns/day, 0.749 hours/ns, 370.722 timesteps/s, 2.966 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8219 | 1.8219 | 1.8219 | 0.0 | 67.54 Neigh | 0.56808 | 0.56808 | 0.56808 | 0.0 | 21.06 Comm | 0.010235 | 0.010235 | 0.010235 | 0.0 | 0.38 Output | 6.2247e-05 | 6.2247e-05 | 6.2247e-05 | 0.0 | 0.00 Modify | 0.27585 | 0.27585 | 0.27585 | 0.0 | 10.23 Other | | 0.02127 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9826 ave 9826 max 9826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9826 Ave neighs/atom = 1.22825 Neighbor list builds = 85 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 255.002442233081, Press = 9.64293446656661 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 138 138 138 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.3 | 17.3 | 17.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -173575.63 -173575.63 -173842.82 -173842.82 258.41426 258.41426 29221791 29221791 4.2441148 4.2441148 73000 -173566.43 -173566.43 -173825.24 -173825.24 250.31925 250.31925 31276315 31276315 -2.0193721 -2.0193721 Loop time of 2.63906 on 1 procs for 1000 steps with 8000 atoms Performance: 32.739 ns/day, 0.733 hours/ns, 378.923 timesteps/s, 3.031 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8023 | 1.8023 | 1.8023 | 0.0 | 68.29 Neigh | 0.53148 | 0.53148 | 0.53148 | 0.0 | 20.14 Comm | 0.012649 | 0.012649 | 0.012649 | 0.0 | 0.48 Output | 7.1234e-05 | 7.1234e-05 | 7.1234e-05 | 0.0 | 0.00 Modify | 0.27159 | 0.27159 | 0.27159 | 0.0 | 10.29 Other | | 0.02097 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 651 ave 651 max 651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9822 ave 9822 max 9822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9822 Ave neighs/atom = 1.22775 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.975859691705, Press = 9.50989485035767 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 141 141 141 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.01 | 18.01 | 18.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -173566.43 -173566.43 -173825.24 -173825.24 250.31925 250.31925 31276315 31276315 -2.0193721 -2.0193721 74000 -173577.96 -173577.96 -173819.3 -173819.3 233.4241 233.4241 30287655 30287655 8.421966 8.421966 Loop time of 2.464 on 1 procs for 1000 steps with 8000 atoms Performance: 35.065 ns/day, 0.684 hours/ns, 405.844 timesteps/s, 3.247 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6954 | 1.6954 | 1.6954 | 0.0 | 68.81 Neigh | 0.48441 | 0.48441 | 0.48441 | 0.0 | 19.66 Comm | 0.0090944 | 0.0090944 | 0.0090944 | 0.0 | 0.37 Output | 6.0754e-05 | 6.0754e-05 | 6.0754e-05 | 0.0 | 0.00 Modify | 0.25534 | 0.25534 | 0.25534 | 0.0 | 10.36 Other | | 0.01965 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 669 ave 669 max 669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9840 ave 9840 max 9840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9840 Ave neighs/atom = 1.23 Neighbor list builds = 83 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.94603367433, Press = 9.37996495650871 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 140 140 140 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.77 | 17.77 | 17.77 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -173577.96 -173577.96 -173819.3 -173819.3 233.4241 233.4241 30287655 30287655 8.421966 8.421966 75000 -173570.02 -173570.02 -173836.11 -173836.11 257.35875 257.35875 32546775 32546775 -1.2244026 -1.2244026 Loop time of 2.50245 on 1 procs for 1000 steps with 8000 atoms Performance: 34.526 ns/day, 0.695 hours/ns, 399.609 timesteps/s, 3.197 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6996 | 1.6996 | 1.6996 | 0.0 | 67.92 Neigh | 0.51694 | 0.51694 | 0.51694 | 0.0 | 20.66 Comm | 0.0089019 | 0.0089019 | 0.0089019 | 0.0 | 0.36 Output | 7.6163e-05 | 7.6163e-05 | 7.6163e-05 | 0.0 | 0.00 Modify | 0.25705 | 0.25705 | 0.25705 | 0.0 | 10.27 Other | | 0.01984 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 635 ave 635 max 635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9850 ave 9850 max 9850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9850 Ave neighs/atom = 1.23125 Neighbor list builds = 81 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.926167802931, Press = 9.25273749684078 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 143 143 143 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.51 | 18.51 | 18.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -173570.02 -173570.02 -173836.11 -173836.11 257.35875 257.35875 32546775 32546775 -1.2244026 -1.2244026 76000 -173567.45 -173567.45 -173811.26 -173811.26 235.80273 235.80273 32768722 32768722 14.628473 14.628473 Loop time of 2.82371 on 1 procs for 1000 steps with 8000 atoms Performance: 30.598 ns/day, 0.784 hours/ns, 354.144 timesteps/s, 2.833 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8823 | 1.8823 | 1.8823 | 0.0 | 66.66 Neigh | 0.62414 | 0.62414 | 0.62414 | 0.0 | 22.10 Comm | 0.0099306 | 0.0099306 | 0.0099306 | 0.0 | 0.35 Output | 6.0263e-05 | 6.0263e-05 | 6.0263e-05 | 0.0 | 0.00 Modify | 0.28531 | 0.28531 | 0.28531 | 0.0 | 10.10 Other | | 0.02202 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 643 ave 643 max 643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9858 ave 9858 max 9858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9858 Ave neighs/atom = 1.23225 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.906376452154, Press = 9.12983394903513 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 143 143 143 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 18.51 | 18.51 | 18.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -173567.45 -173567.45 -173811.26 -173811.26 235.80273 235.80273 32768722 32768722 14.628473 14.628473 77000 -173539.92 -173539.92 -173803.6 -173803.6 255.01842 255.01842 40387621 40387621 -1.2622992 -1.2622992 Loop time of 3.05665 on 1 procs for 1000 steps with 8000 atoms Performance: 28.266 ns/day, 0.849 hours/ns, 327.156 timesteps/s, 2.617 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7007 | 1.7007 | 1.7007 | 0.0 | 55.64 Neigh | 1.0632 | 1.0632 | 1.0632 | 0.0 | 34.78 Comm | 0.013156 | 0.013156 | 0.013156 | 0.0 | 0.43 Output | 6.6534e-05 | 6.6534e-05 | 6.6534e-05 | 0.0 | 0.00 Modify | 0.25663 | 0.25663 | 0.25663 | 0.0 | 8.40 Other | | 0.02293 | | | 0.75 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 596 ave 596 max 596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9812 ave 9812 max 9812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9812 Ave neighs/atom = 1.2265 Neighbor list builds = 143 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 254.887159509271, Press = 9.01597957558971 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 154 154 154 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 21.47 | 21.47 | 21.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -173539.92 -173539.92 -173803.6 -173803.6 255.01842 255.01842 40387621 40387621 -1.2622992 -1.2622992 78000 -173531.61 -173531.61 -173799.33 -173799.33 258.92869 258.92869 50524532 50524532 0.72332669 0.72332669 Loop time of 3.30701 on 1 procs for 1000 steps with 8000 atoms Performance: 26.126 ns/day, 0.919 hours/ns, 302.388 timesteps/s, 2.419 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7025 | 1.7025 | 1.7025 | 0.0 | 51.48 Neigh | 1.3142 | 1.3142 | 1.3142 | 0.0 | 39.74 Comm | 0.013872 | 0.013872 | 0.013872 | 0.0 | 0.42 Output | 8.9328e-05 | 8.9328e-05 | 8.9328e-05 | 0.0 | 0.00 Modify | 0.25259 | 0.25259 | 0.25259 | 0.0 | 7.64 Other | | 0.02378 | | | 0.72 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 537 ave 537 max 537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9830 ave 9830 max 9830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9830 Ave neighs/atom = 1.22875 Neighbor list builds = 161 Dangerous builds = 0 if "${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 50524531.9151722 A^3 has become larger than 43431863.0766958 A^3. Aborting calculation. Total wall time: 0:03:54