# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 1.0" variable T_up equal "293.15 + 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 -61920.854 -61920.854 -62223.957 -62223.957 293.15 293.15 43431.863 43431.863 7454.0326 7454.0326 1000 -172106.01 -172106.01 -172411.6 -172411.6 295.55771 295.55771 176742.12 176742.12 199.18949 199.18949 Loop time of 21.8554 on 1 procs for 1000 steps with 8000 atoms Performance: 3.953 ns/day, 6.071 hours/ns, 45.755 timesteps/s, 366.042 katom-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 | 20.268 | 20.268 | 20.268 | 0.0 | 92.74 Neigh | 1.2679 | 1.2679 | 1.2679 | 0.0 | 5.80 Comm | 0.0376 | 0.0376 | 0.0376 | 0.0 | 0.17 Output | 0.00012634 | 0.00012634 | 0.00012634 | 0.0 | 0.00 Modify | 0.25519 | 0.25519 | 0.25519 | 0.0 | 1.17 Other | | 0.02652 | | | 0.12 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4441 ave 4441 max 4441 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133502 ave 133502 max 133502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133502 Ave neighs/atom = 16.68775 Neighbor list builds = 105 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.293078570549, Press = 510.479367305644 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.664 | 6.664 | 6.664 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -172106.01 -172106.01 -172411.6 -172411.6 295.55771 295.55771 176742.12 176742.12 199.18949 199.18949 2000 -172816.53 -172816.53 -173142.73 -173142.73 315.48892 315.48892 231489.99 231489.99 100.92755 100.92755 Loop time of 5.62319 on 1 procs for 1000 steps with 8000 atoms Performance: 15.365 ns/day, 1.562 hours/ns, 177.835 timesteps/s, 1.423 Matom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5943 | 4.5943 | 4.5943 | 0.0 | 81.70 Neigh | 0.68904 | 0.68904 | 0.68904 | 0.0 | 12.25 Comm | 0.028618 | 0.028618 | 0.028618 | 0.0 | 0.51 Output | 0.00017868 | 0.00017868 | 0.00017868 | 0.0 | 0.00 Modify | 0.28547 | 0.28547 | 0.28547 | 0.0 | 5.08 Other | | 0.02557 | | | 0.45 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4108 ave 4108 max 4108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 101852 ave 101852 max 101852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 101852 Ave neighs/atom = 12.7315 Neighbor list builds = 75 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.041412226069, Press = 205.531750605116 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.685 | 6.685 | 6.685 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -172816.53 -172816.53 -173142.73 -173142.73 315.48892 315.48892 231489.99 231489.99 100.92755 100.92755 3000 -172918.38 -172918.38 -173247.1 -173247.1 317.93049 317.93049 281049.57 281049.57 -444.21384 -444.21384 Loop time of 4.97424 on 1 procs for 1000 steps with 8000 atoms Performance: 17.370 ns/day, 1.382 hours/ns, 201.036 timesteps/s, 1.608 Matom-step/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0313 | 4.0313 | 4.0313 | 0.0 | 81.04 Neigh | 0.58406 | 0.58406 | 0.58406 | 0.0 | 11.74 Comm | 0.031938 | 0.031938 | 0.031938 | 0.0 | 0.64 Output | 6.5463e-05 | 6.5463e-05 | 6.5463e-05 | 0.0 | 0.00 Modify | 0.30073 | 0.30073 | 0.30073 | 0.0 | 6.05 Other | | 0.02616 | | | 0.53 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3819 ave 3819 max 3819 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 82182 ave 82182 max 82182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 82182 Ave neighs/atom = 10.27275 Neighbor list builds = 74 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.099493859743, Press = 147.346951587955 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.328 | 6.328 | 6.328 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -172918.38 -172918.38 -173247.1 -173247.1 317.93049 317.93049 281049.57 281049.57 -444.21384 -444.21384 4000 -173122.48 -173122.48 -173430.52 -173430.52 297.92306 297.92306 346744.14 346744.14 -90.812717 -90.812717 Loop time of 4.3688 on 1 procs for 1000 steps with 8000 atoms Performance: 19.777 ns/day, 1.214 hours/ns, 228.896 timesteps/s, 1.831 Matom-step/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4914 | 3.4914 | 3.4914 | 0.0 | 79.92 Neigh | 0.53436 | 0.53436 | 0.53436 | 0.0 | 12.23 Comm | 0.025283 | 0.025283 | 0.025283 | 0.0 | 0.58 Output | 9.63e-05 | 9.63e-05 | 9.63e-05 | 0.0 | 0.00 Modify | 0.29492 | 0.29492 | 0.29492 | 0.0 | 6.75 Other | | 0.02269 | | | 0.52 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3516 ave 3516 max 3516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 63988 ave 63988 max 63988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 63988 Ave neighs/atom = 7.9985 Neighbor list builds = 81 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.352913332694, Press = 125.757805695563 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 32 32 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.355 | 6.355 | 6.355 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -173122.48 -173122.48 -173430.52 -173430.52 297.92306 297.92306 346744.14 346744.14 -90.812717 -90.812717 5000 -173241.3 -173241.3 -173544.12 -173544.12 292.86871 292.86871 410400.96 410400.96 -145.15997 -145.15997 Loop time of 3.93452 on 1 procs for 1000 steps with 8000 atoms Performance: 21.959 ns/day, 1.093 hours/ns, 254.161 timesteps/s, 2.033 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.16 | 3.16 | 3.16 | 0.0 | 80.31 Neigh | 0.43163 | 0.43163 | 0.43163 | 0.0 | 10.97 Comm | 0.023622 | 0.023622 | 0.023622 | 0.0 | 0.60 Output | 7.7426e-05 | 7.7426e-05 | 7.7426e-05 | 0.0 | 0.00 Modify | 0.29664 | 0.29664 | 0.29664 | 0.0 | 7.54 Other | | 0.02256 | | | 0.57 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3264 ave 3264 max 3264 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 51214 ave 51214 max 51214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 51214 Ave neighs/atom = 6.40175 Neighbor list builds = 75 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.788647886256, Press = 103.218124329912 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 34 34 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.387 | 6.387 | 6.387 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -173241.3 -173241.3 -173544.12 -173544.12 292.86871 292.86871 410400.96 410400.96 -145.15997 -145.15997 6000 -173197.86 -173197.86 -173504.81 -173504.81 296.87237 296.87237 490405.09 490405.09 237.45927 237.45927 Loop time of 4.39115 on 1 procs for 1000 steps with 8000 atoms Performance: 19.676 ns/day, 1.220 hours/ns, 227.731 timesteps/s, 1.822 Matom-step/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4994 | 3.4994 | 3.4994 | 0.0 | 79.69 Neigh | 0.46979 | 0.46979 | 0.46979 | 0.0 | 10.70 Comm | 0.021722 | 0.021722 | 0.021722 | 0.0 | 0.49 Output | 0.00014567 | 0.00014567 | 0.00014567 | 0.0 | 0.00 Modify | 0.35965 | 0.35965 | 0.35965 | 0.0 | 8.19 Other | | 0.04044 | | | 0.92 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3089 ave 3089 max 3089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 39094 ave 39094 max 39094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 39094 Ave neighs/atom = 4.88675 Neighbor list builds = 75 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.854404785066, Press = 89.0244930121738 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 36 36 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.422 | 6.422 | 6.422 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -173197.86 -173197.86 -173504.81 -173504.81 296.87237 296.87237 490405.09 490405.09 237.45927 237.45927 7000 -173270.64 -173270.64 -173591.73 -173591.73 310.54741 310.54741 548989.37 548989.37 -135.29774 -135.29774 Loop time of 3.71151 on 1 procs for 1000 steps with 8000 atoms Performance: 23.279 ns/day, 1.031 hours/ns, 269.432 timesteps/s, 2.155 Matom-step/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.9746 | 2.9746 | 2.9746 | 0.0 | 80.14 Neigh | 0.38366 | 0.38366 | 0.38366 | 0.0 | 10.34 Comm | 0.026543 | 0.026543 | 0.026543 | 0.0 | 0.72 Output | 7.6434e-05 | 7.6434e-05 | 7.6434e-05 | 0.0 | 0.00 Modify | 0.29631 | 0.29631 | 0.29631 | 0.0 | 7.98 Other | | 0.03036 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2973 ave 2973 max 2973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 32460 ave 32460 max 32460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 32460 Ave neighs/atom = 4.0575 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.553710104649, Press = 76.5543996986484 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 37 37 37 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.441 | 6.441 | 6.441 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -173270.64 -173270.64 -173591.73 -173591.73 310.54741 310.54741 548989.37 548989.37 -135.29774 -135.29774 8000 -173384.1 -173384.1 -173700.92 -173700.92 306.41756 306.41756 679809.84 679809.84 -19.524483 -19.524483 Loop time of 3.51796 on 1 procs for 1000 steps with 8000 atoms Performance: 24.560 ns/day, 0.977 hours/ns, 284.256 timesteps/s, 2.274 Matom-step/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.7441 | 2.7441 | 2.7441 | 0.0 | 78.00 Neigh | 0.42416 | 0.42416 | 0.42416 | 0.0 | 12.06 Comm | 0.030787 | 0.030787 | 0.030787 | 0.0 | 0.88 Output | 0.00013189 | 0.00013189 | 0.00013189 | 0.0 | 0.00 Modify | 0.29724 | 0.29724 | 0.29724 | 0.0 | 8.45 Other | | 0.02152 | | | 0.61 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2739 ave 2739 max 2739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23494 ave 23494 max 23494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23494 Ave neighs/atom = 2.93675 Neighbor list builds = 89 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.318231974171, Press = 68.3894758394702 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 40 40 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.504 | 6.504 | 6.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -173384.1 -173384.1 -173700.92 -173700.92 306.41756 306.41756 679809.84 679809.84 -19.524483 -19.524483 9000 -173321.03 -173321.03 -173626.21 -173626.21 295.154 295.154 758501.76 758501.76 3.3153667 3.3153667 Loop time of 2.73335 on 1 procs for 1000 steps with 8000 atoms Performance: 31.610 ns/day, 0.759 hours/ns, 365.852 timesteps/s, 2.927 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1425 | 2.1425 | 2.1425 | 0.0 | 78.38 Neigh | 0.29136 | 0.29136 | 0.29136 | 0.0 | 10.66 Comm | 0.019284 | 0.019284 | 0.019284 | 0.0 | 0.71 Output | 8.3706e-05 | 8.3706e-05 | 8.3706e-05 | 0.0 | 0.00 Modify | 0.25978 | 0.25978 | 0.25978 | 0.0 | 9.50 Other | | 0.02034 | | | 0.74 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2632 ave 2632 max 2632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20970 ave 20970 max 20970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20970 Ave neighs/atom = 2.62125 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.528199033733, Press = 61.5647677653752 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 41 41 41 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.527 | 6.527 | 6.527 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -173321.03 -173321.03 -173626.21 -173626.21 295.154 295.154 758501.76 758501.76 3.3153667 3.3153667 10000 -173382.19 -173382.19 -173677.53 -173677.53 285.63977 285.63977 852606 852606 161.42063 161.42063 Loop time of 2.63538 on 1 procs for 1000 steps with 8000 atoms Performance: 32.785 ns/day, 0.732 hours/ns, 379.451 timesteps/s, 3.036 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0601 | 2.0601 | 2.0601 | 0.0 | 78.17 Neigh | 0.28893 | 0.28893 | 0.28893 | 0.0 | 10.96 Comm | 0.019372 | 0.019372 | 0.019372 | 0.0 | 0.74 Output | 7.6994e-05 | 7.6994e-05 | 7.6994e-05 | 0.0 | 0.00 Modify | 0.24671 | 0.24671 | 0.24671 | 0.0 | 9.36 Other | | 0.02023 | | | 0.77 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2521 ave 2521 max 2521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18746 ave 18746 max 18746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18746 Ave neighs/atom = 2.34325 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.608947130021, Press = 55.5807420700361 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 43 43 43 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.576 | 6.576 | 6.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -173382.19 -173382.19 -173677.53 -173677.53 285.63977 285.63977 852606 852606 161.42063 161.42063 11000 -173407.78 -173407.78 -173708.95 -173708.95 291.28044 291.28044 897901.1 897901.1 299.06131 299.06131 Loop time of 2.56093 on 1 procs for 1000 steps with 8000 atoms Performance: 33.738 ns/day, 0.711 hours/ns, 390.483 timesteps/s, 3.124 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0206 | 2.0206 | 2.0206 | 0.0 | 78.90 Neigh | 0.24681 | 0.24681 | 0.24681 | 0.0 | 9.64 Comm | 0.017929 | 0.017929 | 0.017929 | 0.0 | 0.70 Output | 0.00010533 | 0.00010533 | 0.00010533 | 0.0 | 0.00 Modify | 0.256 | 0.256 | 0.256 | 0.0 | 10.00 Other | | 0.01946 | | | 0.76 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2487 ave 2487 max 2487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18600 ave 18600 max 18600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18600 Ave neighs/atom = 2.325 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.642286205241, Press = 50.3058430943061 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 44 44 44 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -173407.78 -173407.78 -173708.95 -173708.95 291.28044 291.28044 897901.1 897901.1 299.06131 299.06131 12000 -173420.96 -173420.96 -173746.28 -173746.28 314.64313 314.64313 894932.66 894932.66 -89.128125 -89.128125 Loop time of 2.54 on 1 procs for 1000 steps with 8000 atoms Performance: 34.016 ns/day, 0.706 hours/ns, 393.701 timesteps/s, 3.150 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0192 | 2.0192 | 2.0192 | 0.0 | 79.50 Neigh | 0.22809 | 0.22809 | 0.22809 | 0.0 | 8.98 Comm | 0.017503 | 0.017503 | 0.017503 | 0.0 | 0.69 Output | 5.5384e-05 | 5.5384e-05 | 5.5384e-05 | 0.0 | 0.00 Modify | 0.25602 | 0.25602 | 0.25602 | 0.0 | 10.08 Other | | 0.01908 | | | 0.75 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19262 ave 19262 max 19262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19262 Ave neighs/atom = 2.40775 Neighbor list builds = 71 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.640261323078, Press = 45.8081417618662 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 43 43 43 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.576 | 6.576 | 6.576 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -173420.96 -173420.96 -173746.28 -173746.28 314.64313 314.64313 894932.66 894932.66 -89.128125 -89.128125 13000 -173477.41 -173477.41 -173781.5 -173781.5 294.10574 294.10574 907846.72 907846.72 151.68309 151.68309 Loop time of 2.59568 on 1 procs for 1000 steps with 8000 atoms Performance: 33.286 ns/day, 0.721 hours/ns, 385.256 timesteps/s, 3.082 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0391 | 2.0391 | 2.0391 | 0.0 | 78.56 Neigh | 0.26749 | 0.26749 | 0.26749 | 0.0 | 10.31 Comm | 0.018236 | 0.018236 | 0.018236 | 0.0 | 0.70 Output | 6.0453e-05 | 6.0453e-05 | 6.0453e-05 | 0.0 | 0.00 Modify | 0.25115 | 0.25115 | 0.25115 | 0.0 | 9.68 Other | | 0.01963 | | | 0.76 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2494 ave 2494 max 2494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19714 ave 19714 max 19714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19714 Ave neighs/atom = 2.46425 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.708265568465, Press = 42.2506288905836 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 44 44 44 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.603 | 6.603 | 6.603 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -173477.41 -173477.41 -173781.5 -173781.5 294.10574 294.10574 907846.72 907846.72 151.68309 151.68309 14000 -173571.89 -173571.89 -173887.54 -173887.54 305.28135 305.28135 1089254.5 1089254.5 -137.61806 -137.61806 Loop time of 2.53497 on 1 procs for 1000 steps with 8000 atoms Performance: 34.083 ns/day, 0.704 hours/ns, 394.483 timesteps/s, 3.156 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9591 | 1.9591 | 1.9591 | 0.0 | 77.28 Neigh | 0.28985 | 0.28985 | 0.28985 | 0.0 | 11.43 Comm | 0.01903 | 0.01903 | 0.01903 | 0.0 | 0.75 Output | 0.00011331 | 0.00011331 | 0.00011331 | 0.0 | 0.00 Modify | 0.24659 | 0.24659 | 0.24659 | 0.0 | 9.73 Other | | 0.02028 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2293 ave 2293 max 2293 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17466 ave 17466 max 17466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17466 Ave neighs/atom = 2.18325 Neighbor list builds = 94 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 298.664724407008, Press = 40.1623268917095 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 46 46 46 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.659 | 6.659 | 6.659 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -173571.89 -173571.89 -173887.54 -173887.54 305.28135 305.28135 1089254.5 1089254.5 -137.61806 -137.61806 15000 -173597.6 -173597.6 -173878.26 -173878.26 271.44267 271.44267 1179791.6 1179791.6 9.0465789 9.0465789 Loop time of 2.441 on 1 procs for 1000 steps with 8000 atoms Performance: 35.395 ns/day, 0.678 hours/ns, 409.668 timesteps/s, 3.277 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9212 | 1.9212 | 1.9212 | 0.0 | 78.70 Neigh | 0.23436 | 0.23436 | 0.23436 | 0.0 | 9.60 Comm | 0.017044 | 0.017044 | 0.017044 | 0.0 | 0.70 Output | 5.4041e-05 | 5.4041e-05 | 5.4041e-05 | 0.0 | 0.00 Modify | 0.24906 | 0.24906 | 0.24906 | 0.0 | 10.20 Other | | 0.01931 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2249 ave 2249 max 2249 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17072 ave 17072 max 17072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17072 Ave neighs/atom = 2.134 Neighbor list builds = 79 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 298.579907246196, Press = 37.6205871315807 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 48 48 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.72 | 6.72 | 6.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -173597.6 -173597.6 -173878.26 -173878.26 271.44267 271.44267 1179791.6 1179791.6 9.0465789 9.0465789 16000 -173504.75 -173504.75 -173802.52 -173802.52 287.99262 287.99262 1383623.6 1383623.6 7.6311657 7.6311657 Loop time of 2.42345 on 1 procs for 1000 steps with 8000 atoms Performance: 35.652 ns/day, 0.673 hours/ns, 412.635 timesteps/s, 3.301 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9038 | 1.9038 | 1.9038 | 0.0 | 78.56 Neigh | 0.2342 | 0.2342 | 0.2342 | 0.0 | 9.66 Comm | 0.016863 | 0.016863 | 0.016863 | 0.0 | 0.70 Output | 5.7778e-05 | 5.7778e-05 | 5.7778e-05 | 0.0 | 0.00 Modify | 0.24909 | 0.24909 | 0.24909 | 0.0 | 10.28 Other | | 0.01945 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15514 ave 15514 max 15514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15514 Ave neighs/atom = 1.93925 Neighbor list builds = 81 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.500784160936, Press = 35.389632836324 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 50 50 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -173504.75 -173504.75 -173802.52 -173802.52 287.99262 287.99262 1383623.6 1383623.6 7.6311657 7.6311657 17000 -173495.06 -173495.06 -173791.68 -173791.68 286.88029 286.88029 1434067.1 1434067.1 -44.564025 -44.564025 Loop time of 2.37224 on 1 procs for 1000 steps with 8000 atoms Performance: 36.421 ns/day, 0.659 hours/ns, 421.543 timesteps/s, 3.372 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8585 | 1.8585 | 1.8585 | 0.0 | 78.34 Neigh | 0.22267 | 0.22267 | 0.22267 | 0.0 | 9.39 Comm | 0.016669 | 0.016669 | 0.016669 | 0.0 | 0.70 Output | 5.2779e-05 | 5.2779e-05 | 5.2779e-05 | 0.0 | 0.00 Modify | 0.25526 | 0.25526 | 0.25526 | 0.0 | 10.76 Other | | 0.01908 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2142 ave 2142 max 2142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15592 ave 15592 max 15592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15592 Ave neighs/atom = 1.949 Neighbor list builds = 81 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.394929297863, Press = 33.2315721868611 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.822 | 6.822 | 6.822 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -173495.06 -173495.06 -173791.68 -173791.68 286.88029 286.88029 1434067.1 1434067.1 -44.564025 -44.564025 18000 -173480.74 -173480.74 -173748.5 -173748.5 258.96362 258.96362 1396033.9 1396033.9 147.06785 147.06785 Loop time of 2.38216 on 1 procs for 1000 steps with 8000 atoms Performance: 36.270 ns/day, 0.662 hours/ns, 419.787 timesteps/s, 3.358 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8746 | 1.8746 | 1.8746 | 0.0 | 78.69 Neigh | 0.23203 | 0.23203 | 0.23203 | 0.0 | 9.74 Comm | 0.01694 | 0.01694 | 0.01694 | 0.0 | 0.71 Output | 9.3876e-05 | 9.3876e-05 | 9.3876e-05 | 0.0 | 0.00 Modify | 0.23914 | 0.23914 | 0.23914 | 0.0 | 10.04 Other | | 0.01937 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2150 ave 2150 max 2150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16038 ave 16038 max 16038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16038 Ave neighs/atom = 2.00475 Neighbor list builds = 84 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.3015922929, Press = 31.3100034655687 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 50 50 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -173480.74 -173480.74 -173748.5 -173748.5 258.96362 258.96362 1396033.9 1396033.9 147.06785 147.06785 19000 -173486.69 -173486.69 -173778.04 -173778.04 281.7869 281.7869 1366757.3 1366757.3 24.266804 24.266804 Loop time of 2.39576 on 1 procs for 1000 steps with 8000 atoms Performance: 36.064 ns/day, 0.665 hours/ns, 417.404 timesteps/s, 3.339 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8882 | 1.8882 | 1.8882 | 0.0 | 78.81 Neigh | 0.21961 | 0.21961 | 0.21961 | 0.0 | 9.17 Comm | 0.016307 | 0.016307 | 0.016307 | 0.0 | 0.68 Output | 5.338e-05 | 5.338e-05 | 5.338e-05 | 0.0 | 0.00 Modify | 0.25262 | 0.25262 | 0.25262 | 0.0 | 10.54 Other | | 0.01901 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2162 ave 2162 max 2162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16558 ave 16558 max 16558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16558 Ave neighs/atom = 2.06975 Neighbor list builds = 78 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.259281340164, Press = 29.4704377856808 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 50 50 50 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.786 | 6.786 | 6.786 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -173486.69 -173486.69 -173778.04 -173778.04 281.7869 281.7869 1366757.3 1366757.3 24.266804 24.266804 20000 -173457.84 -173457.84 -173750.82 -173750.82 283.35766 283.35766 1418079.8 1418079.8 113.36251 113.36251 Loop time of 2.40677 on 1 procs for 1000 steps with 8000 atoms Performance: 35.899 ns/day, 0.669 hours/ns, 415.494 timesteps/s, 3.324 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8889 | 1.8889 | 1.8889 | 0.0 | 78.48 Neigh | 0.24032 | 0.24032 | 0.24032 | 0.0 | 9.99 Comm | 0.01753 | 0.01753 | 0.01753 | 0.0 | 0.73 Output | 5.348e-05 | 5.348e-05 | 5.348e-05 | 0.0 | 0.00 Modify | 0.24054 | 0.24054 | 0.24054 | 0.0 | 9.99 Other | | 0.01941 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2164 ave 2164 max 2164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16478 ave 16478 max 16478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16478 Ave neighs/atom = 2.05975 Neighbor list builds = 85 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.193085360207, Press = 27.9543998765395 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.822 | 6.822 | 6.822 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -173457.84 -173457.84 -173750.82 -173750.82 283.35766 283.35766 1418079.8 1418079.8 113.36251 113.36251 21000 -173495.46 -173495.46 -173785.54 -173785.54 280.55726 280.55726 1578283.7 1578283.7 132.81881 132.81881 Loop time of 2.42753 on 1 procs for 1000 steps with 8000 atoms Performance: 35.592 ns/day, 0.674 hours/ns, 411.941 timesteps/s, 3.296 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8756 | 1.8756 | 1.8756 | 0.0 | 77.27 Neigh | 0.26465 | 0.26465 | 0.26465 | 0.0 | 10.90 Comm | 0.018545 | 0.018545 | 0.018545 | 0.0 | 0.76 Output | 5.8509e-05 | 5.8509e-05 | 5.8509e-05 | 0.0 | 0.00 Modify | 0.249 | 0.249 | 0.249 | 0.0 | 10.26 Other | | 0.01963 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2100 ave 2100 max 2100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15470 ave 15470 max 15470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15470 Ave neighs/atom = 1.93375 Neighbor list builds = 96 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.155461379938, Press = 26.7865511491635 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 52 52 52 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.858 | 6.858 | 6.858 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -173495.46 -173495.46 -173785.54 -173785.54 280.55726 280.55726 1578283.7 1578283.7 132.81881 132.81881 22000 -173608.91 -173608.91 -173897.91 -173897.91 279.51083 279.51083 1709611 1709611 -85.5497 -85.5497 Loop time of 2.38332 on 1 procs for 1000 steps with 8000 atoms Performance: 36.252 ns/day, 0.662 hours/ns, 419.583 timesteps/s, 3.357 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8513 | 1.8513 | 1.8513 | 0.0 | 77.68 Neigh | 0.24487 | 0.24487 | 0.24487 | 0.0 | 10.27 Comm | 0.017347 | 0.017347 | 0.017347 | 0.0 | 0.73 Output | 5.4222e-05 | 5.4222e-05 | 5.4222e-05 | 0.0 | 0.00 Modify | 0.25018 | 0.25018 | 0.25018 | 0.0 | 10.50 Other | | 0.01955 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2035 ave 2035 max 2035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14858 ave 14858 max 14858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14858 Ave neighs/atom = 1.85725 Neighbor list builds = 90 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.079991542703, Press = 25.6237688618936 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 54 54 54 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.934 | 6.934 | 6.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -173608.91 -173608.91 -173897.91 -173897.91 279.51083 279.51083 1709611 1709611 -85.5497 -85.5497 23000 -173575.29 -173575.29 -173873.03 -173873.03 287.96687 287.96687 1962078.9 1962078.9 -0.10468384 -0.10468384 Loop time of 2.36169 on 1 procs for 1000 steps with 8000 atoms Performance: 36.584 ns/day, 0.656 hours/ns, 423.425 timesteps/s, 3.387 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8159 | 1.8159 | 1.8159 | 0.0 | 76.89 Neigh | 0.26023 | 0.26023 | 0.26023 | 0.0 | 11.02 Comm | 0.017197 | 0.017197 | 0.017197 | 0.0 | 0.73 Output | 5.844e-05 | 5.844e-05 | 5.844e-05 | 0.0 | 0.00 Modify | 0.248 | 0.248 | 0.248 | 0.0 | 10.50 Other | | 0.02034 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1940 ave 1940 max 1940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13988 ave 13988 max 13988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13988 Ave neighs/atom = 1.7485 Neighbor list builds = 98 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 298.008545934103, Press = 24.7149043755927 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 56 56 56 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.016 | 7.016 | 7.016 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -173575.29 -173575.29 -173873.03 -173873.03 287.96687 287.96687 1962078.9 1962078.9 -0.10468384 -0.10468384 24000 -173553.66 -173553.66 -173834.32 -173834.32 271.45121 271.45121 2327912.7 2327912.7 -18.958795 -18.958795 Loop time of 2.35779 on 1 procs for 1000 steps with 8000 atoms Performance: 36.644 ns/day, 0.655 hours/ns, 424.125 timesteps/s, 3.393 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7874 | 1.7874 | 1.7874 | 0.0 | 75.81 Neigh | 0.28015 | 0.28015 | 0.28015 | 0.0 | 11.88 Comm | 0.017513 | 0.017513 | 0.017513 | 0.0 | 0.74 Output | 5.5343e-05 | 5.5343e-05 | 5.5343e-05 | 0.0 | 0.00 Modify | 0.25221 | 0.25221 | 0.25221 | 0.0 | 10.70 Other | | 0.02049 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1835 ave 1835 max 1835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13006 ave 13006 max 13006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13006 Ave neighs/atom = 1.62575 Neighbor list builds = 109 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 297.900280886595, Press = 23.8993353061135 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.197 | 7.197 | 7.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -173553.66 -173553.66 -173834.32 -173834.32 271.45121 271.45121 2327912.7 2327912.7 -18.958795 -18.958795 25000 -173535.09 -173535.09 -173821.77 -173821.77 277.26797 277.26797 2755956 2755956 6.2581783 6.2581783 Loop time of 2.29679 on 1 procs for 1000 steps with 8000 atoms Performance: 37.618 ns/day, 0.638 hours/ns, 435.390 timesteps/s, 3.483 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7604 | 1.7604 | 1.7604 | 0.0 | 76.65 Neigh | 0.24968 | 0.24968 | 0.24968 | 0.0 | 10.87 Comm | 0.016184 | 0.016184 | 0.016184 | 0.0 | 0.70 Output | 7.6464e-05 | 7.6464e-05 | 7.6464e-05 | 0.0 | 0.00 Modify | 0.25048 | 0.25048 | 0.25048 | 0.0 | 10.91 Other | | 0.01993 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1745 ave 1745 max 1745 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12236 ave 12236 max 12236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12236 Ave neighs/atom = 1.5295 Neighbor list builds = 99 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.78201365265, Press = 23.1694531569688 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 63 63 63 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.348 | 7.348 | 7.348 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -173535.09 -173535.09 -173821.77 -173821.77 277.26797 277.26797 2755956 2755956 6.2581783 6.2581783 26000 -173518.92 -173518.92 -173812.74 -173812.74 284.17198 284.17198 3033572.9 3033572.9 39.979384 39.979384 Loop time of 2.23416 on 1 procs for 1000 steps with 8000 atoms Performance: 38.672 ns/day, 0.621 hours/ns, 447.596 timesteps/s, 3.581 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.738 | 1.738 | 1.738 | 0.0 | 77.79 Neigh | 0.22301 | 0.22301 | 0.22301 | 0.0 | 9.98 Comm | 0.01515 | 0.01515 | 0.01515 | 0.0 | 0.68 Output | 5.4262e-05 | 5.4262e-05 | 5.4262e-05 | 0.0 | 0.00 Modify | 0.2385 | 0.2385 | 0.2385 | 0.0 | 10.68 Other | | 0.01941 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1698 ave 1698 max 1698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11844 ave 11844 max 11844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11844 Ave neighs/atom = 1.4805 Neighbor list builds = 89 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.677419935355, Press = 22.3163909010741 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 65 65 65 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.457 | 7.457 | 7.457 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -173518.92 -173518.92 -173812.74 -173812.74 284.17198 284.17198 3033572.9 3033572.9 39.979384 39.979384 27000 -173501.04 -173501.04 -173792.22 -173792.22 281.61493 281.61493 2794983.9 2794983.9 -49.980597 -49.980597 Loop time of 2.22921 on 1 procs for 1000 steps with 8000 atoms Performance: 38.758 ns/day, 0.619 hours/ns, 448.590 timesteps/s, 3.589 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7409 | 1.7409 | 1.7409 | 0.0 | 78.10 Neigh | 0.21616 | 0.21616 | 0.21616 | 0.0 | 9.70 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 0.66 Output | 5.366e-05 | 5.366e-05 | 5.366e-05 | 0.0 | 0.00 Modify | 0.23827 | 0.23827 | 0.23827 | 0.0 | 10.69 Other | | 0.01902 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1739 ave 1739 max 1739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12540 ave 12540 max 12540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12540 Ave neighs/atom = 1.5675 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.562710337781, Press = 21.4476634439967 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 63 63 63 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.348 | 7.348 | 7.348 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -173501.04 -173501.04 -173792.22 -173792.22 281.61493 281.61493 2794983.9 2794983.9 -49.980597 -49.980597 28000 -173529.31 -173529.31 -173836.68 -173836.68 297.27615 297.27615 2373325.9 2373325.9 -12.101852 -12.101852 Loop time of 2.25746 on 1 procs for 1000 steps with 8000 atoms Performance: 38.273 ns/day, 0.627 hours/ns, 442.975 timesteps/s, 3.544 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7698 | 1.7698 | 1.7698 | 0.0 | 78.40 Neigh | 0.2094 | 0.2094 | 0.2094 | 0.0 | 9.28 Comm | 0.01477 | 0.01477 | 0.01477 | 0.0 | 0.65 Output | 5.4523e-05 | 5.4523e-05 | 5.4523e-05 | 0.0 | 0.00 Modify | 0.24459 | 0.24459 | 0.24459 | 0.0 | 10.83 Other | | 0.01889 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1814 ave 1814 max 1814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13338 ave 13338 max 13338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13338 Ave neighs/atom = 1.66725 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.485982437254, Press = 20.6208652952838 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.197 | 7.197 | 7.197 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -173529.31 -173529.31 -173836.68 -173836.68 297.27615 297.27615 2373325.9 2373325.9 -12.101852 -12.101852 29000 -173493.91 -173493.91 -173800.11 -173800.11 296.13824 296.13824 2760769.2 2760769.2 -84.770321 -84.770321 Loop time of 2.29962 on 1 procs for 1000 steps with 8000 atoms Performance: 37.571 ns/day, 0.639 hours/ns, 434.855 timesteps/s, 3.479 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7733 | 1.7733 | 1.7733 | 0.0 | 77.11 Neigh | 0.23779 | 0.23779 | 0.23779 | 0.0 | 10.34 Comm | 0.01563 | 0.01563 | 0.01563 | 0.0 | 0.68 Output | 6.4291e-05 | 6.4291e-05 | 6.4291e-05 | 0.0 | 0.00 Modify | 0.25351 | 0.25351 | 0.25351 | 0.0 | 11.02 Other | | 0.01932 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1731 ave 1731 max 1731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12568 ave 12568 max 12568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12568 Ave neighs/atom = 1.571 Neighbor list builds = 95 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.414511804817, Press = 19.9560892549413 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 63 63 63 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.348 | 7.348 | 7.348 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -173493.91 -173493.91 -173800.11 -173800.11 296.13824 296.13824 2760769.2 2760769.2 -84.770321 -84.770321 30000 -173432.96 -173432.96 -173732.61 -173732.61 289.80843 289.80843 3443685.7 3443685.7 42.126368 42.126368 Loop time of 2.30349 on 1 procs for 1000 steps with 8000 atoms Performance: 37.508 ns/day, 0.640 hours/ns, 434.123 timesteps/s, 3.473 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7435 | 1.7435 | 1.7435 | 0.0 | 75.69 Neigh | 0.27831 | 0.27831 | 0.27831 | 0.0 | 12.08 Comm | 0.016559 | 0.016559 | 0.016559 | 0.0 | 0.72 Output | 5.5784e-05 | 5.5784e-05 | 5.5784e-05 | 0.0 | 0.00 Modify | 0.24485 | 0.24485 | 0.24485 | 0.0 | 10.63 Other | | 0.02022 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1586 ave 1586 max 1586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11630 ave 11630 max 11630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11630 Ave neighs/atom = 1.45375 Neighbor list builds = 112 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.318599626092, Press = 19.5237953809659 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.631 | 7.631 | 7.631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -173432.96 -173432.96 -173732.61 -173732.61 289.80843 289.80843 3443685.7 3443685.7 42.126368 42.126368 31000 -173417.19 -173417.19 -173697.96 -173697.96 271.55037 271.55037 4247547.8 4247547.8 3.0510969 3.0510969 Loop time of 2.25384 on 1 procs for 1000 steps with 8000 atoms Performance: 38.335 ns/day, 0.626 hours/ns, 443.687 timesteps/s, 3.549 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7178 | 1.7178 | 1.7178 | 0.0 | 76.22 Neigh | 0.25706 | 0.25706 | 0.25706 | 0.0 | 11.41 Comm | 0.015444 | 0.015444 | 0.015444 | 0.0 | 0.69 Output | 6.0233e-05 | 6.0233e-05 | 6.0233e-05 | 0.0 | 0.00 Modify | 0.24392 | 0.24392 | 0.24392 | 0.0 | 10.82 Other | | 0.01956 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1490 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11046 ave 11046 max 11046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11046 Ave neighs/atom = 1.38075 Neighbor list builds = 102 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.24625152222, Press = 19.0062454456108 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 73 73 73 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.957 | 7.957 | 7.957 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -173417.19 -173417.19 -173697.96 -173697.96 271.55037 271.55037 4247547.8 4247547.8 3.0510969 3.0510969 32000 -173388.4 -173388.4 -173672.78 -173672.78 275.04048 275.04048 5147119.4 5147119.4 -29.556281 -29.556281 Loop time of 2.21779 on 1 procs for 1000 steps with 8000 atoms Performance: 38.958 ns/day, 0.616 hours/ns, 450.899 timesteps/s, 3.607 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6996 | 1.6996 | 1.6996 | 0.0 | 76.63 Neigh | 0.24624 | 0.24624 | 0.24624 | 0.0 | 11.10 Comm | 0.014796 | 0.014796 | 0.014796 | 0.0 | 0.67 Output | 5.5845e-05 | 5.5845e-05 | 5.5845e-05 | 0.0 | 0.00 Modify | 0.23769 | 0.23769 | 0.23769 | 0.0 | 10.72 Other | | 0.01943 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1373 ave 1373 max 1373 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10650 ave 10650 max 10650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10650 Ave neighs/atom = 1.33125 Neighbor list builds = 100 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 297.16779555172, Press = 18.4914677550634 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 78 78 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.488 | 8.488 | 8.488 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -173388.4 -173388.4 -173672.78 -173672.78 275.04048 275.04048 5147119.4 5147119.4 -29.556281 -29.556281 33000 -173355.4 -173355.4 -173644.05 -173644.05 279.1689 279.1689 5859590.9 5859590.9 7.5428943 7.5428943 Loop time of 2.19175 on 1 procs for 1000 steps with 8000 atoms Performance: 39.421 ns/day, 0.609 hours/ns, 456.257 timesteps/s, 3.650 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6856 | 1.6856 | 1.6856 | 0.0 | 76.91 Neigh | 0.2261 | 0.2261 | 0.2261 | 0.0 | 10.32 Comm | 0.013354 | 0.013354 | 0.013354 | 0.0 | 0.61 Output | 6.6194e-05 | 6.6194e-05 | 6.6194e-05 | 0.0 | 0.00 Modify | 0.24757 | 0.24757 | 0.24757 | 0.0 | 11.30 Other | | 0.01903 | | | 0.87 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1319 ave 1319 max 1319 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10504 ave 10504 max 10504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10504 Ave neighs/atom = 1.313 Neighbor list builds = 93 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.070542510895, Press = 17.9690525702858 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 81 81 81 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.572 | 8.572 | 8.572 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -173355.4 -173355.4 -173644.05 -173644.05 279.1689 279.1689 5859590.9 5859590.9 7.5428943 7.5428943 34000 -173359.31 -173359.31 -173654.57 -173654.57 285.56526 285.56526 7395421.7 7395421.7 -10.498675 -10.498675 Loop time of 2.30313 on 1 procs for 1000 steps with 8000 atoms Performance: 37.514 ns/day, 0.640 hours/ns, 434.192 timesteps/s, 3.474 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6791 | 1.6791 | 1.6791 | 0.0 | 72.90 Neigh | 0.32798 | 0.32798 | 0.32798 | 0.0 | 14.24 Comm | 0.015675 | 0.015675 | 0.015675 | 0.0 | 0.68 Output | 6.6494e-05 | 6.6494e-05 | 6.6494e-05 | 0.0 | 0.00 Modify | 0.26003 | 0.26003 | 0.26003 | 0.0 | 11.29 Other | | 0.02029 | | | 0.88 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1200 ave 1200 max 1200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10288 ave 10288 max 10288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10288 Ave neighs/atom = 1.286 Neighbor list builds = 133 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.969010704403, Press = 17.5174448204146 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 87 87 87 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.115 | 9.115 | 9.115 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -173359.31 -173359.31 -173654.57 -173654.57 285.56526 285.56526 7395421.7 7395421.7 -10.498675 -10.498675 35000 -173359.86 -173359.86 -173651.66 -173651.66 282.21535 282.21535 8879250.8 8879250.8 -14.282364 -14.282364 Loop time of 2.23232 on 1 procs for 1000 steps with 8000 atoms Performance: 38.704 ns/day, 0.620 hours/ns, 447.964 timesteps/s, 3.584 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6731 | 1.6731 | 1.6731 | 0.0 | 74.95 Neigh | 0.28492 | 0.28492 | 0.28492 | 0.0 | 12.76 Comm | 0.013563 | 0.013563 | 0.013563 | 0.0 | 0.61 Output | 6.6505e-05 | 6.6505e-05 | 6.6505e-05 | 0.0 | 0.00 Modify | 0.24085 | 0.24085 | 0.24085 | 0.0 | 10.79 Other | | 0.01985 | | | 0.89 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1124 ave 1124 max 1124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10134 ave 10134 max 10134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10134 Ave neighs/atom = 1.26675 Neighbor list builds = 110 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.876380845523, Press = 17.0476988251333 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 93 93 93 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.734 | 9.734 | 9.734 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -173359.86 -173359.86 -173651.66 -173651.66 282.21535 282.21535 8879250.8 8879250.8 -14.282364 -14.282364 36000 -173363.18 -173363.18 -173658.84 -173658.84 285.94829 285.94829 9697183 9697183 -4.8411642 -4.8411642 Loop time of 2.20413 on 1 procs for 1000 steps with 8000 atoms Performance: 39.199 ns/day, 0.612 hours/ns, 453.694 timesteps/s, 3.630 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6615 | 1.6615 | 1.6615 | 0.0 | 75.38 Neigh | 0.26385 | 0.26385 | 0.26385 | 0.0 | 11.97 Comm | 0.012004 | 0.012004 | 0.012004 | 0.0 | 0.54 Output | 6.8789e-05 | 6.8789e-05 | 6.8789e-05 | 0.0 | 0.00 Modify | 0.24782 | 0.24782 | 0.24782 | 0.0 | 11.24 Other | | 0.01887 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1083 ave 1083 max 1083 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10016 ave 10016 max 10016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10016 Ave neighs/atom = 1.252 Neighbor list builds = 91 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.776227928762, Press = 16.5778683518527 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 96 96 96 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.07 | 10.07 | 10.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -173363.18 -173363.18 -173658.84 -173658.84 285.94829 285.94829 9697183 9697183 -4.8411642 -4.8411642 37000 -173363.59 -173363.59 -173660.98 -173660.98 287.63171 287.63171 11247944 11247944 13.142806 13.142806 Loop time of 2.21584 on 1 procs for 1000 steps with 8000 atoms Performance: 38.992 ns/day, 0.616 hours/ns, 451.296 timesteps/s, 3.610 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6633 | 1.6633 | 1.6633 | 0.0 | 75.07 Neigh | 0.27361 | 0.27361 | 0.27361 | 0.0 | 12.35 Comm | 0.011815 | 0.011815 | 0.011815 | 0.0 | 0.53 Output | 9.9237e-05 | 9.9237e-05 | 9.9237e-05 | 0.0 | 0.00 Modify | 0.24791 | 0.24791 | 0.24791 | 0.0 | 11.19 Other | | 0.01907 | | | 0.86 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1041 ave 1041 max 1041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9952 ave 9952 max 9952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9952 Ave neighs/atom = 1.244 Neighbor list builds = 92 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.67052224403, Press = 16.1360864993155 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 100 100 100 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.56 | 10.56 | 10.56 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -173363.59 -173363.59 -173660.98 -173660.98 287.63171 287.63171 11247944 11247944 13.142806 13.142806 38000 -173359.19 -173359.19 -173650.82 -173650.82 282.05391 282.05391 13100356 13100356 13.881935 13.881935 Loop time of 2.20164 on 1 procs for 1000 steps with 8000 atoms Performance: 39.243 ns/day, 0.612 hours/ns, 454.206 timesteps/s, 3.634 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6614 | 1.6614 | 1.6614 | 0.0 | 75.46 Neigh | 0.26321 | 0.26321 | 0.26321 | 0.0 | 11.95 Comm | 0.011376 | 0.011376 | 0.011376 | 0.0 | 0.52 Output | 6.8308e-05 | 6.8308e-05 | 6.8308e-05 | 0.0 | 0.00 Modify | 0.24676 | 0.24676 | 0.24676 | 0.0 | 11.21 Other | | 0.0188 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 977 ave 977 max 977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9988 ave 9988 max 9988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9988 Ave neighs/atom = 1.2485 Neighbor list builds = 89 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.598596115719, Press = 15.7036794142112 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 106 106 106 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.36 | 11.36 | 11.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -173359.19 -173359.19 -173650.82 -173650.82 282.05391 282.05391 13100356 13100356 13.881935 13.881935 39000 -173365.3 -173365.3 -173654.16 -173654.16 279.37235 279.37235 15211949 15211949 -3.9898163 -3.9898163 Loop time of 2.27757 on 1 procs for 1000 steps with 8000 atoms Performance: 37.935 ns/day, 0.633 hours/ns, 439.065 timesteps/s, 3.513 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6545 | 1.6545 | 1.6545 | 0.0 | 72.64 Neigh | 0.34219 | 0.34219 | 0.34219 | 0.0 | 15.02 Comm | 0.011785 | 0.011785 | 0.011785 | 0.0 | 0.52 Output | 5.5894e-05 | 5.5894e-05 | 5.5894e-05 | 0.0 | 0.00 Modify | 0.24966 | 0.24966 | 0.24966 | 0.0 | 10.96 Other | | 0.01941 | | | 0.85 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 930 ave 930 max 930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9908 ave 9908 max 9908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9908 Ave neighs/atom = 1.2385 Neighbor list builds = 100 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.508353880782, Press = 15.2982466342966 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 111 111 111 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.1 | 12.1 | 12.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -173365.3 -173365.3 -173654.16 -173654.16 279.37235 279.37235 15211949 15211949 -3.9898163 -3.9898163 40000 -173365.62 -173365.62 -173657.87 -173657.87 282.65253 282.65253 16603004 16603004 -3.5356743 -3.5356743 Loop time of 2.24637 on 1 procs for 1000 steps with 8000 atoms Performance: 38.462 ns/day, 0.624 hours/ns, 445.163 timesteps/s, 3.561 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6476 | 1.6476 | 1.6476 | 0.0 | 73.34 Neigh | 0.31122 | 0.31122 | 0.31122 | 0.0 | 13.85 Comm | 0.012604 | 0.012604 | 0.012604 | 0.0 | 0.56 Output | 5.6005e-05 | 5.6005e-05 | 5.6005e-05 | 0.0 | 0.00 Modify | 0.2562 | 0.2562 | 0.2562 | 0.0 | 11.40 Other | | 0.0187 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 913 ave 913 max 913 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9830 ave 9830 max 9830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9830 Ave neighs/atom = 1.22875 Neighbor list builds = 90 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.420852599022, Press = 14.9131096448357 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 114 114 114 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.57 | 12.57 | 12.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -173365.62 -173365.62 -173657.87 -173657.87 282.65253 282.65253 16603004 16603004 -3.5356743 -3.5356743 41000 -173360.96 -173360.96 -173661.11 -173661.11 290.29475 290.29475 18601770 18601770 -10.417955 -10.417955 Loop time of 2.23365 on 1 procs for 1000 steps with 8000 atoms Performance: 38.681 ns/day, 0.620 hours/ns, 447.698 timesteps/s, 3.582 Matom-step/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6456 | 1.6456 | 1.6456 | 0.0 | 73.67 Neigh | 0.31012 | 0.31012 | 0.31012 | 0.0 | 13.88 Comm | 0.010307 | 0.010307 | 0.010307 | 0.0 | 0.46 Output | 5.6416e-05 | 5.6416e-05 | 5.6416e-05 | 0.0 | 0.00 Modify | 0.2491 | 0.2491 | 0.2491 | 0.0 | 11.15 Other | | 0.01849 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 885 ave 885 max 885 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9804 ave 9804 max 9804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9804 Ave neighs/atom = 1.2255 Neighbor list builds = 86 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.342676504641, Press = 14.5423061089688 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 119 119 119 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.42 | 13.42 | 13.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -173360.96 -173360.96 -173661.11 -173661.11 290.29475 290.29475 18601770 18601770 -10.417955 -10.417955 42000 -173365.88 -173365.88 -173661.48 -173661.48 285.88796 285.88796 19007958 19007958 -0.24823405 -0.24823405 Loop time of 2.25285 on 1 procs for 1000 steps with 8000 atoms Performance: 38.351 ns/day, 0.626 hours/ns, 443.883 timesteps/s, 3.551 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6414 | 1.6414 | 1.6414 | 0.0 | 72.86 Neigh | 0.33552 | 0.33552 | 0.33552 | 0.0 | 14.89 Comm | 0.0098631 | 0.0098631 | 0.0098631 | 0.0 | 0.44 Output | 5.6266e-05 | 5.6266e-05 | 5.6266e-05 | 0.0 | 0.00 Modify | 0.24747 | 0.24747 | 0.24747 | 0.0 | 10.98 Other | | 0.01855 | | | 0.82 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 866 ave 866 max 866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9834 ave 9834 max 9834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9834 Ave neighs/atom = 1.22925 Neighbor list builds = 79 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.267092592673, Press = 14.1896881368964 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 120 120 120 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -173365.88 -173365.88 -173661.48 -173661.48 285.88796 285.88796 19007958 19007958 -0.24823405 -0.24823405 43000 -173356.11 -173356.11 -173661.46 -173661.46 295.32586 295.32586 20401964 20401964 -3.6516457 -3.6516457 Loop time of 2.28752 on 1 procs for 1000 steps with 8000 atoms Performance: 37.770 ns/day, 0.635 hours/ns, 437.155 timesteps/s, 3.497 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6478 | 1.6478 | 1.6478 | 0.0 | 72.03 Neigh | 0.36076 | 0.36076 | 0.36076 | 0.0 | 15.77 Comm | 0.0097871 | 0.0097871 | 0.0097871 | 0.0 | 0.43 Output | 6.5162e-05 | 6.5162e-05 | 6.5162e-05 | 0.0 | 0.00 Modify | 0.25065 | 0.25065 | 0.25065 | 0.0 | 10.96 Other | | 0.01849 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 842 ave 842 max 842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9832 ave 9832 max 9832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9832 Ave neighs/atom = 1.229 Neighbor list builds = 79 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.20102474759, Press = 13.8519016593643 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 122 122 122 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.96 | 13.96 | 13.96 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -173356.11 -173356.11 -173661.46 -173661.46 295.32586 295.32586 20401964 20401964 -3.6516457 -3.6516457 44000 -173364.49 -173364.49 -173655.53 -173655.53 281.48582 281.48582 17683567 17683567 10.111106 10.111106 Loop time of 2.3342 on 1 procs for 1000 steps with 8000 atoms Performance: 37.015 ns/day, 0.648 hours/ns, 428.411 timesteps/s, 3.427 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.646 | 1.646 | 1.646 | 0.0 | 70.52 Neigh | 0.40073 | 0.40073 | 0.40073 | 0.0 | 17.17 Comm | 0.012608 | 0.012608 | 0.012608 | 0.0 | 0.54 Output | 5.307e-05 | 5.307e-05 | 5.307e-05 | 0.0 | 0.00 Modify | 0.256 | 0.256 | 0.256 | 0.0 | 10.97 Other | | 0.01881 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 895 ave 895 max 895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9848 ave 9848 max 9848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9848 Ave neighs/atom = 1.231 Neighbor list builds = 93 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.139246108158, Press = 13.5300609068737 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 117 117 117 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -173364.49 -173364.49 -173655.53 -173655.53 281.48582 281.48582 17683567 17683567 10.111106 10.111106 45000 -173367.9 -173367.9 -173657.04 -173657.04 279.64753 279.64753 17924888 17924888 -7.498296 -7.498296 Loop time of 2.31318 on 1 procs for 1000 steps with 8000 atoms Performance: 37.351 ns/day, 0.643 hours/ns, 432.305 timesteps/s, 3.458 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.648 | 1.648 | 1.648 | 0.0 | 71.24 Neigh | 0.38277 | 0.38277 | 0.38277 | 0.0 | 16.55 Comm | 0.011559 | 0.011559 | 0.011559 | 0.0 | 0.50 Output | 6.417e-05 | 6.417e-05 | 6.417e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 10.88 Other | | 0.01916 | | | 0.83 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 883 ave 883 max 883 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9896 ave 9896 max 9896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9896 Ave neighs/atom = 1.237 Neighbor list builds = 103 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.071553138022, Press = 13.2242896623821 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 117 117 117 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.07 | 13.07 | 13.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -173367.9 -173367.9 -173657.04 -173657.04 279.64753 279.64753 17924888 17924888 -7.498296 -7.498296 46000 -173354.73 -173354.73 -173657.2 -173657.2 292.53981 292.53981 19450672 19450672 -11.01284 -11.01284 Loop time of 2.33932 on 1 procs for 1000 steps with 8000 atoms Performance: 36.934 ns/day, 0.650 hours/ns, 427.475 timesteps/s, 3.420 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6485 | 1.6485 | 1.6485 | 0.0 | 70.47 Neigh | 0.40281 | 0.40281 | 0.40281 | 0.0 | 17.22 Comm | 0.01073 | 0.01073 | 0.01073 | 0.0 | 0.46 Output | 5.2518e-05 | 5.2518e-05 | 5.2518e-05 | 0.0 | 0.00 Modify | 0.25827 | 0.25827 | 0.25827 | 0.0 | 11.04 Other | | 0.01896 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9840 ave 9840 max 9840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9840 Ave neighs/atom = 1.23 Neighbor list builds = 91 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.016635535221, Press = 12.9304410067074 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 120 120 120 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -173354.73 -173354.73 -173657.2 -173657.2 292.53981 292.53981 19450672 19450672 -11.01284 -11.01284 47000 -173353.38 -173353.38 -173655.25 -173655.25 291.95663 291.95663 17456893 17456893 10.714163 10.714163 Loop time of 2.39367 on 1 procs for 1000 steps with 8000 atoms Performance: 36.095 ns/day, 0.665 hours/ns, 417.769 timesteps/s, 3.342 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6484 | 1.6484 | 1.6484 | 0.0 | 68.86 Neigh | 0.45361 | 0.45361 | 0.45361 | 0.0 | 18.95 Comm | 0.011283 | 0.011283 | 0.011283 | 0.0 | 0.47 Output | 5.4071e-05 | 5.4071e-05 | 5.4071e-05 | 0.0 | 0.00 Modify | 0.26082 | 0.26082 | 0.26082 | 0.0 | 10.90 Other | | 0.01951 | | | 0.81 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 886 ave 886 max 886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9918 ave 9918 max 9918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9918 Ave neighs/atom = 1.23975 Neighbor list builds = 100 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.955102001366, Press = 12.6508735382471 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 116 116 116 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.9 | 12.9 | 12.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -173353.38 -173353.38 -173655.25 -173655.25 291.95663 291.95663 17456893 17456893 10.714163 10.714163 48000 -173479.12 -173479.12 -173778.58 -173778.58 289.6188 289.6188 19129548 19129548 1.295143 1.295143 Loop time of 2.40581 on 1 procs for 1000 steps with 8000 atoms Performance: 35.913 ns/day, 0.668 hours/ns, 415.660 timesteps/s, 3.325 Matom-step/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6508 | 1.6508 | 1.6508 | 0.0 | 68.62 Neigh | 0.4743 | 0.4743 | 0.4743 | 0.0 | 19.71 Comm | 0.012677 | 0.012677 | 0.012677 | 0.0 | 0.53 Output | 5.4463e-05 | 5.4463e-05 | 5.4463e-05 | 0.0 | 0.00 Modify | 0.24785 | 0.24785 | 0.24785 | 0.0 | 10.30 Other | | 0.02011 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 873 ave 873 max 873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9854 ave 9854 max 9854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9854 Ave neighs/atom = 1.23175 Neighbor list builds = 115 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 295.911568808552, Press = 12.3846171209136 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 120 120 120 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.59 | 13.59 | 13.59 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -173479.12 -173479.12 -173778.58 -173778.58 289.6188 289.6188 19129548 19129548 1.295143 1.295143 49000 -173429.79 -173429.79 -173742.36 -173742.36 302.30765 302.30765 23894438 23894438 -2.238575 -2.238575 Loop time of 2.52097 on 1 procs for 1000 steps with 8000 atoms Performance: 34.273 ns/day, 0.700 hours/ns, 396.673 timesteps/s, 3.173 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.619 | 1.619 | 1.619 | 0.0 | 64.22 Neigh | 0.60915 | 0.60915 | 0.60915 | 0.0 | 24.16 Comm | 0.014558 | 0.014558 | 0.014558 | 0.0 | 0.58 Output | 6.958e-05 | 6.958e-05 | 6.958e-05 | 0.0 | 0.00 Modify | 0.257 | 0.257 | 0.257 | 0.0 | 10.19 Other | | 0.02115 | | | 0.84 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 800 ave 800 max 800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9772 ave 9772 max 9772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9772 Ave neighs/atom = 1.2215 Neighbor list builds = 150 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.857451721871, Press = 12.1456061643951 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 129 129 129 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.32 | 15.32 | 15.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -173429.79 -173429.79 -173742.36 -173742.36 302.30765 302.30765 23894438 23894438 -2.238575 -2.238575 50000 -173436.74 -173436.74 -173711.74 -173711.74 265.96254 265.96254 29309238 29309238 -1.0048199 -1.0048199 Loop time of 2.56583 on 1 procs for 1000 steps with 8000 atoms Performance: 33.673 ns/day, 0.713 hours/ns, 389.738 timesteps/s, 3.118 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6126 | 1.6126 | 1.6126 | 0.0 | 62.85 Neigh | 0.66966 | 0.66966 | 0.66966 | 0.0 | 26.10 Comm | 0.013502 | 0.013502 | 0.013502 | 0.0 | 0.53 Output | 6.2437e-05 | 6.2437e-05 | 6.2437e-05 | 0.0 | 0.00 Modify | 0.24968 | 0.24968 | 0.24968 | 0.0 | 9.73 Other | | 0.02035 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 747 ave 747 max 747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9694 ave 9694 max 9694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9694 Ave neighs/atom = 1.21175 Neighbor list builds = 141 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.803028707296, Press = 11.9093672285754 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 138 138 138 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.3 | 17.3 | 17.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -173436.74 -173436.74 -173711.74 -173711.74 265.96254 265.96254 29309238 29309238 -1.0048199 -1.0048199 51000 -173430.78 -173430.78 -173725.95 -173725.95 285.47606 285.47606 35327957 35327957 -0.7721033 -0.7721033 Loop time of 2.6879 on 1 procs for 1000 steps with 8000 atoms Performance: 32.144 ns/day, 0.747 hours/ns, 372.038 timesteps/s, 2.976 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6111 | 1.6111 | 1.6111 | 0.0 | 59.94 Neigh | 0.79231 | 0.79231 | 0.79231 | 0.0 | 29.48 Comm | 0.013352 | 0.013352 | 0.013352 | 0.0 | 0.50 Output | 9.1342e-05 | 9.1342e-05 | 9.1342e-05 | 0.0 | 0.00 Modify | 0.25021 | 0.25021 | 0.25021 | 0.0 | 9.31 Other | | 0.02086 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 708 ave 708 max 708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9708 ave 9708 max 9708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9708 Ave neighs/atom = 1.2135 Neighbor list builds = 142 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.75359830618, Press = 11.6783490498217 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 147 147 147 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.54 | 19.54 | 19.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -173430.78 -173430.78 -173725.95 -173725.95 285.47606 285.47606 35327957 35327957 -0.7721033 -0.7721033 52000 -173438.52 -173438.52 -173747.3 -173747.3 298.63913 298.63913 42390006 42390006 -1.9072245 -1.9072245 Loop time of 2.79788 on 1 procs for 1000 steps with 8000 atoms Performance: 30.880 ns/day, 0.777 hours/ns, 357.413 timesteps/s, 2.859 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6119 | 1.6119 | 1.6119 | 0.0 | 57.61 Neigh | 0.90248 | 0.90248 | 0.90248 | 0.0 | 32.26 Comm | 0.012894 | 0.012894 | 0.012894 | 0.0 | 0.46 Output | 6.913e-05 | 6.913e-05 | 6.913e-05 | 0.0 | 0.00 Modify | 0.24984 | 0.24984 | 0.24984 | 0.0 | 8.93 Other | | 0.02068 | | | 0.74 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 659 ave 659 max 659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9678 ave 9678 max 9678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9678 Ave neighs/atom = 1.20975 Neighbor list builds = 138 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.705500602249, Press = 11.4536802119 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 4.4844767 ghost atom cutoff = 4.4844767 binsize = 2.2422383, bins = 156 156 156 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 22.06 | 22.06 | 22.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -173438.52 -173438.52 -173747.3 -173747.3 298.63913 298.63913 42390006 42390006 -1.9072245 -1.9072245 53000 -173440.66 -173440.66 -173751.14 -173751.14 300.2903 300.2903 49939044 49939044 0.91491521 0.91491521 Loop time of 3.05015 on 1 procs for 1000 steps with 8000 atoms Performance: 28.326 ns/day, 0.847 hours/ns, 327.852 timesteps/s, 2.623 Matom-step/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6177 | 1.6177 | 1.6177 | 0.0 | 53.04 Neigh | 1.1433 | 1.1433 | 1.1433 | 0.0 | 37.48 Comm | 0.01244 | 0.01244 | 0.01244 | 0.0 | 0.41 Output | 6.2257e-05 | 6.2257e-05 | 6.2257e-05 | 0.0 | 0.00 Modify | 0.25482 | 0.25482 | 0.25482 | 0.0 | 8.35 Other | | 0.02192 | | | 0.72 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 629 ave 629 max 629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9682 ave 9682 max 9682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9682 Ave neighs/atom = 1.21025 Neighbor list builds = 132 Dangerous builds = 0 if "${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 49939043.8850842 A^3 has become larger than 43431863.0766958 A^3. Aborting calculation. Total wall time: 0:02:40