# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.400107890367508*${_u_distance} variable latticeconst_converted equal 6.400107890367508*1 lattice fcc ${latticeconst_converted} lattice fcc 6.40010789036751 Lattice spacing in x,y,z = 6.4001079 6.4001079 6.4001079 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (64.001079 64.001079 64.001079) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (64.001079 64.001079 64.001079) create_atoms CPU = 0.001 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim interactions Ni #=== BEGIN kim interactions ================================== pair_style kim EAM_IMD_BrommerGaehler_2006B_AlNiCo__MO_128037485276_003 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) pair_coeff * * Ni #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 262157.257791855 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*${_u_distance}) variable V0_metal equal 262157.257791855/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 262157.257791855*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 262157.257791855 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_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_128037485276_003#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.143 | 4.143 | 4.143 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16134.796 -16134.796 -16286.328 -16286.328 293.15 293.15 262157.26 262157.26 334270.86 334270.86 1000 -14500.723 -14500.723 -14652.854 -14652.854 294.30752 294.30752 745702.99 745702.99 590.69142 590.69142 Loop time of 2.78473 on 1 procs for 1000 steps with 4000 atoms Performance: 31.026 ns/day, 0.774 hours/ns, 359.101 timesteps/s, 1.436 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.3998 | 2.3998 | 2.3998 | 0.0 | 86.18 Neigh | 0.2374 | 0.2374 | 0.2374 | 0.0 | 8.53 Comm | 0.017707 | 0.017707 | 0.017707 | 0.0 | 0.64 Output | 7.6944e-05 | 7.6944e-05 | 7.6944e-05 | 0.0 | 0.00 Modify | 0.11921 | 0.11921 | 0.11921 | 0.0 | 4.28 Other | | 0.01054 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3001 ave 3001 max 3001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 66216 ave 66216 max 66216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 66216 Ave neighs/atom = 16.554 Neighbor list builds = 42 Dangerous builds = 6 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.002726068768, Press = 614.750777570291 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.407 | 3.407 | 3.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14500.723 -14500.723 -14652.854 -14652.854 294.30752 294.30752 745702.99 745702.99 590.69142 590.69142 2000 -14479.767 -14479.767 -14632.229 -14632.229 294.94818 294.94818 1051961.6 1051961.6 298.24883 298.24883 Loop time of 1.86857 on 1 procs for 1000 steps with 4000 atoms Performance: 46.239 ns/day, 0.519 hours/ns, 535.170 timesteps/s, 2.141 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6077 | 1.6077 | 1.6077 | 0.0 | 86.04 Neigh | 0.11572 | 0.11572 | 0.11572 | 0.0 | 6.19 Comm | 0.013534 | 0.013534 | 0.013534 | 0.0 | 0.72 Output | 2.8403e-05 | 2.8403e-05 | 2.8403e-05 | 0.0 | 0.00 Modify | 0.12189 | 0.12189 | 0.12189 | 0.0 | 6.52 Other | | 0.009675 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2628 ave 2628 max 2628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47778 ave 47778 max 47778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47778 Ave neighs/atom = 11.9445 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.614761696974, Press = 437.991507621647 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14479.767 -14479.767 -14632.229 -14632.229 294.94818 294.94818 1051961.6 1051961.6 298.24883 298.24883 3000 -14471.826 -14471.826 -14621.244 -14621.244 289.06011 289.06011 1375367.2 1375367.2 205.81574 205.81574 Loop time of 1.50637 on 1 procs for 1000 steps with 4000 atoms Performance: 57.356 ns/day, 0.418 hours/ns, 663.847 timesteps/s, 2.655 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2791 | 1.2791 | 1.2791 | 0.0 | 84.91 Neigh | 0.083769 | 0.083769 | 0.083769 | 0.0 | 5.56 Comm | 0.012316 | 0.012316 | 0.012316 | 0.0 | 0.82 Output | 3.1068e-05 | 3.1068e-05 | 3.1068e-05 | 0.0 | 0.00 Modify | 0.12171 | 0.12171 | 0.12171 | 0.0 | 8.08 Other | | 0.009477 | | | 0.63 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2366 ave 2366 max 2366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36832 ave 36832 max 36832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36832 Ave neighs/atom = 9.208 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.803376189198, Press = 343.815372078342 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 24 24 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14471.826 -14471.826 -14621.244 -14621.244 289.06011 289.06011 1375367.2 1375367.2 205.81574 205.81574 4000 -14466.955 -14466.955 -14614.707 -14614.707 285.83664 285.83664 1734376.7 1734376.7 140.07541 140.07541 Loop time of 1.28227 on 1 procs for 1000 steps with 4000 atoms Performance: 67.381 ns/day, 0.356 hours/ns, 779.870 timesteps/s, 3.119 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0738 | 1.0738 | 1.0738 | 0.0 | 83.74 Neigh | 0.065809 | 0.065809 | 0.065809 | 0.0 | 5.13 Comm | 0.011055 | 0.011055 | 0.011055 | 0.0 | 0.86 Output | 6.382e-05 | 6.382e-05 | 6.382e-05 | 0.0 | 0.00 Modify | 0.1221 | 0.1221 | 0.1221 | 0.0 | 9.52 Other | | 0.009421 | | | 0.73 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2200 ave 2200 max 2200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29278 ave 29278 max 29278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29278 Ave neighs/atom = 7.3195 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.914380265766, Press = 284.801634884667 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.455 | 3.455 | 3.455 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14466.955 -14466.955 -14614.707 -14614.707 285.83664 285.83664 1734376.7 1734376.7 140.07541 140.07541 5000 -14457.754 -14457.754 -14609.357 -14609.357 293.28644 293.28644 2151503.2 2151503.2 105.84216 105.84216 Loop time of 1.13594 on 1 procs for 1000 steps with 4000 atoms Performance: 76.061 ns/day, 0.316 hours/ns, 880.330 timesteps/s, 3.521 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.93485 | 0.93485 | 0.93485 | 0.0 | 82.30 Neigh | 0.056594 | 0.056594 | 0.056594 | 0.0 | 4.98 Comm | 0.010494 | 0.010494 | 0.010494 | 0.0 | 0.92 Output | 4.4974e-05 | 4.4974e-05 | 4.4974e-05 | 0.0 | 0.00 Modify | 0.12427 | 0.12427 | 0.12427 | 0.0 | 10.94 Other | | 0.009682 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2039 ave 2039 max 2039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 23732 ave 23732 max 23732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 23732 Ave neighs/atom = 5.933 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869118302483, Press = 244.258571454131 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.478 | 3.478 | 3.478 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14457.754 -14457.754 -14609.357 -14609.357 293.28644 293.28644 2151503.2 2151503.2 105.84216 105.84216 6000 -14454.844 -14454.844 -14605.327 -14605.327 291.11869 291.11869 2626671.8 2626671.8 78.382974 78.382974 Loop time of 1.04944 on 1 procs for 1000 steps with 4000 atoms Performance: 82.330 ns/day, 0.292 hours/ns, 952.891 timesteps/s, 3.812 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85027 | 0.85027 | 0.85027 | 0.0 | 81.02 Neigh | 0.05343 | 0.05343 | 0.05343 | 0.0 | 5.09 Comm | 0.010401 | 0.010401 | 0.010401 | 0.0 | 0.99 Output | 4.7149e-05 | 4.7149e-05 | 4.7149e-05 | 0.0 | 0.00 Modify | 0.12575 | 0.12575 | 0.12575 | 0.0 | 11.98 Other | | 0.00954 | | | 0.91 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1919 ave 1919 max 1919 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19110 ave 19110 max 19110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19110 Ave neighs/atom = 4.7775 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919830952702, Press = 213.669861127043 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.503 | 3.503 | 3.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14454.844 -14454.844 -14605.327 -14605.327 291.11869 291.11869 2626671.8 2626671.8 78.382974 78.382974 7000 -14449.411 -14449.411 -14602.899 -14602.899 296.93425 296.93425 3188964.6 3188964.6 65.950729 65.950729 Loop time of 0.94085 on 1 procs for 1000 steps with 4000 atoms Performance: 91.832 ns/day, 0.261 hours/ns, 1062.869 timesteps/s, 4.251 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.75191 | 0.75191 | 0.75191 | 0.0 | 79.92 Neigh | 0.047126 | 0.047126 | 0.047126 | 0.0 | 5.01 Comm | 0.0095433 | 0.0095433 | 0.0095433 | 0.0 | 1.01 Output | 9.3145e-05 | 9.3145e-05 | 9.3145e-05 | 0.0 | 0.01 Modify | 0.12297 | 0.12297 | 0.12297 | 0.0 | 13.07 Other | | 0.009209 | | | 0.98 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1804 ave 1804 max 1804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15764 ave 15764 max 15764 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15764 Ave neighs/atom = 3.941 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.931704210338, Press = 190.053977529293 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 32 32 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.532 | 3.532 | 3.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14449.411 -14449.411 -14602.899 -14602.899 296.93425 296.93425 3188964.6 3188964.6 65.950729 65.950729 8000 -14447.449 -14447.449 -14600.125 -14600.125 295.36228 295.36228 3862300.9 3862300.9 47.844003 47.844003 Loop time of 0.88156 on 1 procs for 1000 steps with 4000 atoms Performance: 98.008 ns/day, 0.245 hours/ns, 1134.353 timesteps/s, 4.537 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69648 | 0.69648 | 0.69648 | 0.0 | 79.01 Neigh | 0.043467 | 0.043467 | 0.043467 | 0.0 | 4.93 Comm | 0.0092843 | 0.0092843 | 0.0092843 | 0.0 | 1.05 Output | 4.6007e-05 | 4.6007e-05 | 4.6007e-05 | 0.0 | 0.01 Modify | 0.12307 | 0.12307 | 0.12307 | 0.0 | 13.96 Other | | 0.009209 | | | 1.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1663 ave 1663 max 1663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13006 ave 13006 max 13006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13006 Ave neighs/atom = 3.2515 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.996690321642, Press = 171.153725592569 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 34 34 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.564 | 3.564 | 3.564 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14447.449 -14447.449 -14600.125 -14600.125 295.36228 295.36228 3862300.9 3862300.9 47.844003 47.844003 9000 -14447.443 -14447.443 -14598.827 -14598.827 292.86258 292.86258 4647761.9 4647761.9 37.809496 37.809496 Loop time of 0.824284 on 1 procs for 1000 steps with 4000 atoms Performance: 104.818 ns/day, 0.229 hours/ns, 1213.174 timesteps/s, 4.853 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64285 | 0.64285 | 0.64285 | 0.0 | 77.99 Neigh | 0.040052 | 0.040052 | 0.040052 | 0.0 | 4.86 Comm | 0.0085595 | 0.0085595 | 0.0085595 | 0.0 | 1.04 Output | 4.6728e-05 | 4.6728e-05 | 4.6728e-05 | 0.0 | 0.01 Modify | 0.1235 | 0.1235 | 0.1235 | 0.0 | 14.98 Other | | 0.009276 | | | 1.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1575 ave 1575 max 1575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10756 ave 10756 max 10756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10756 Ave neighs/atom = 2.689 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.019155923673, Press = 155.456471506711 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 36 36 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.6 | 3.6 | 3.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14447.443 -14447.443 -14598.827 -14598.827 292.86258 292.86258 4647761.9 4647761.9 37.809496 37.809496 10000 -14443.073 -14443.073 -14597.471 -14597.471 298.69396 298.69396 5564779.4 5564779.4 33.508191 33.508191 Loop time of 0.768443 on 1 procs for 1000 steps with 4000 atoms Performance: 112.435 ns/day, 0.213 hours/ns, 1301.333 timesteps/s, 5.205 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.59016 | 0.59016 | 0.59016 | 0.0 | 76.80 Neigh | 0.038271 | 0.038271 | 0.038271 | 0.0 | 4.98 Comm | 0.0080713 | 0.0080713 | 0.0080713 | 0.0 | 1.05 Output | 3.2922e-05 | 3.2922e-05 | 3.2922e-05 | 0.0 | 0.00 Modify | 0.12257 | 0.12257 | 0.12257 | 0.0 | 15.95 Other | | 0.009343 | | | 1.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1471 ave 1471 max 1471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8920 ave 8920 max 8920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8920 Ave neighs/atom = 2.23 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.020872493349, Press = 142.224805295631 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 39 39 39 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.661 | 3.661 | 3.661 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14443.073 -14443.073 -14597.471 -14597.471 298.69396 298.69396 5564779.4 5564779.4 33.508191 33.508191 11000 -14446.065 -14446.065 -14596.133 -14596.133 290.31671 290.31671 6704388.4 6704388.4 25.598238 25.598238 Loop time of 0.751322 on 1 procs for 1000 steps with 4000 atoms Performance: 114.997 ns/day, 0.209 hours/ns, 1330.987 timesteps/s, 5.324 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56688 | 0.56688 | 0.56688 | 0.0 | 75.45 Neigh | 0.040017 | 0.040017 | 0.040017 | 0.0 | 5.33 Comm | 0.0079522 | 0.0079522 | 0.0079522 | 0.0 | 1.06 Output | 4.3993e-05 | 4.3993e-05 | 4.3993e-05 | 0.0 | 0.01 Modify | 0.12644 | 0.12644 | 0.12644 | 0.0 | 16.83 Other | | 0.00999 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1391 ave 1391 max 1391 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7518 ave 7518 max 7518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7518 Ave neighs/atom = 1.8795 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.056443662225, Press = 131.075756874548 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 41 41 41 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.707 | 3.707 | 3.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14446.065 -14446.065 -14596.133 -14596.133 290.31671 290.31671 6704388.4 6704388.4 25.598238 25.598238 12000 -14440.692 -14440.692 -14595.476 -14595.476 299.44153 299.44153 8085054.3 8085054.3 21.791538 21.791538 Loop time of 0.76503 on 1 procs for 1000 steps with 4000 atoms Performance: 112.937 ns/day, 0.213 hours/ns, 1307.138 timesteps/s, 5.229 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.57381 | 0.57381 | 0.57381 | 0.0 | 75.00 Neigh | 0.041584 | 0.041584 | 0.041584 | 0.0 | 5.44 Comm | 0.0086633 | 0.0086633 | 0.0086633 | 0.0 | 1.13 Output | 3.6589e-05 | 3.6589e-05 | 3.6589e-05 | 0.0 | 0.00 Modify | 0.13114 | 0.13114 | 0.13114 | 0.0 | 17.14 Other | | 0.009802 | | | 1.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1341 ave 1341 max 1341 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6144 Ave neighs/atom = 1.536 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.048701200449, Press = 121.449065894799 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 44 44 44 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14440.692 -14440.692 -14595.476 -14595.476 299.44153 299.44153 8085054.3 8085054.3 21.791538 21.791538 13000 -14444.576 -14444.576 -14594.717 -14594.717 290.45633 290.45633 9724573.6 9724573.6 16.811561 16.811561 Loop time of 0.744799 on 1 procs for 1000 steps with 4000 atoms Performance: 116.004 ns/day, 0.207 hours/ns, 1342.644 timesteps/s, 5.371 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55536 | 0.55536 | 0.55536 | 0.0 | 74.56 Neigh | 0.040099 | 0.040099 | 0.040099 | 0.0 | 5.38 Comm | 0.0083334 | 0.0083334 | 0.0083334 | 0.0 | 1.12 Output | 6.407e-05 | 6.407e-05 | 6.407e-05 | 0.0 | 0.01 Modify | 0.131 | 0.131 | 0.131 | 0.0 | 17.59 Other | | 0.009941 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1285 ave 1285 max 1285 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5230 ave 5230 max 5230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5230 Ave neighs/atom = 1.3075 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.059470331039, Press = 113.015633582132 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 46 46 46 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.841 | 3.841 | 3.841 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14444.576 -14444.576 -14594.717 -14594.717 290.45633 290.45633 9724573.6 9724573.6 16.811561 16.811561 14000 -14440.617 -14440.617 -14594.316 -14594.316 297.34108 297.34108 11726852 11726852 14.978419 14.978419 Loop time of 0.733294 on 1 procs for 1000 steps with 4000 atoms Performance: 117.825 ns/day, 0.204 hours/ns, 1363.709 timesteps/s, 5.455 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.54272 | 0.54272 | 0.54272 | 0.0 | 74.01 Neigh | 0.03995 | 0.03995 | 0.03995 | 0.0 | 5.45 Comm | 0.0080479 | 0.0080479 | 0.0080479 | 0.0 | 1.10 Output | 3.7541e-05 | 3.7541e-05 | 3.7541e-05 | 0.0 | 0.01 Modify | 0.13265 | 0.13265 | 0.13265 | 0.0 | 18.09 Other | | 0.009884 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1169 ave 1169 max 1169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4372 ave 4372 max 4372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4372 Ave neighs/atom = 1.093 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.015069424236, Press = 105.608813417107 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 49 49 49 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.934 | 3.934 | 3.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14440.617 -14440.617 -14594.316 -14594.316 297.34108 297.34108 11726852 11726852 14.978419 14.978419 15000 -14441.48 -14441.48 -14593.614 -14593.614 294.31364 294.31364 14148298 14148298 11.762927 11.762927 Loop time of 0.711174 on 1 procs for 1000 steps with 4000 atoms Performance: 121.489 ns/day, 0.198 hours/ns, 1406.126 timesteps/s, 5.625 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51989 | 0.51989 | 0.51989 | 0.0 | 73.10 Neigh | 0.04178 | 0.04178 | 0.04178 | 0.0 | 5.87 Comm | 0.0075691 | 0.0075691 | 0.0075691 | 0.0 | 1.06 Output | 4.0887e-05 | 4.0887e-05 | 4.0887e-05 | 0.0 | 0.01 Modify | 0.13195 | 0.13195 | 0.13195 | 0.0 | 18.55 Other | | 0.009947 | | | 1.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3524 ave 3524 max 3524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3524 Ave neighs/atom = 0.881 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.034166852685, Press = 99.0395403320258 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 53 53 53 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.077 | 4.077 | 4.077 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14441.48 -14441.48 -14593.614 -14593.614 294.31364 294.31364 14148298 14148298 11.762927 11.762927 16000 -14442.994 -14442.994 -14593.035 -14593.035 290.26564 290.26564 17115748 17115748 9.45572 9.45572 Loop time of 0.695711 on 1 procs for 1000 steps with 4000 atoms Performance: 124.190 ns/day, 0.193 hours/ns, 1437.379 timesteps/s, 5.750 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50391 | 0.50391 | 0.50391 | 0.0 | 72.43 Neigh | 0.042278 | 0.042278 | 0.042278 | 0.0 | 6.08 Comm | 0.0072279 | 0.0072279 | 0.0072279 | 0.0 | 1.04 Output | 3.9505e-05 | 3.9505e-05 | 3.9505e-05 | 0.0 | 0.01 Modify | 0.13233 | 0.13233 | 0.13233 | 0.0 | 19.02 Other | | 0.009918 | | | 1.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2920 ave 2920 max 2920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2920 Ave neighs/atom = 0.73 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.029554951486, Press = 93.1854407703298 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 56 56 56 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.198 | 4.198 | 4.198 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14442.994 -14442.994 -14593.035 -14593.035 290.26564 290.26564 17115748 17115748 9.45572 9.45572 17000 -14442.92 -14442.92 -14592.816 -14592.816 289.98413 289.98413 20794053 20794053 7.9057165 7.9057165 Loop time of 0.677728 on 1 procs for 1000 steps with 4000 atoms Performance: 127.485 ns/day, 0.188 hours/ns, 1475.517 timesteps/s, 5.902 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48484 | 0.48484 | 0.48484 | 0.0 | 71.54 Neigh | 0.044367 | 0.044367 | 0.044367 | 0.0 | 6.55 Comm | 0.0068027 | 0.0068027 | 0.0068027 | 0.0 | 1.00 Output | 3.7571e-05 | 3.7571e-05 | 3.7571e-05 | 0.0 | 0.01 Modify | 0.13185 | 0.13185 | 0.13185 | 0.0 | 19.45 Other | | 0.009834 | | | 1.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 914 ave 914 max 914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2498 ave 2498 max 2498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2498 Ave neighs/atom = 0.6245 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.006541496263, Press = 87.9414897400828 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.379 | 4.379 | 4.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14442.92 -14442.92 -14592.816 -14592.816 289.98413 289.98413 20794053 20794053 7.9057165 7.9057165 18000 -14444.128 -14444.128 -14592.502 -14592.502 287.03824 287.03824 25370748 25370748 6.2895488 6.2895488 Loop time of 0.66829 on 1 procs for 1000 steps with 4000 atoms Performance: 129.285 ns/day, 0.186 hours/ns, 1496.357 timesteps/s, 5.985 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47041 | 0.47041 | 0.47041 | 0.0 | 70.39 Neigh | 0.049741 | 0.049741 | 0.049741 | 0.0 | 7.44 Comm | 0.0064504 | 0.0064504 | 0.0064504 | 0.0 | 0.97 Output | 4.4774e-05 | 4.4774e-05 | 4.4774e-05 | 0.0 | 0.01 Modify | 0.13178 | 0.13178 | 0.13178 | 0.0 | 19.72 Other | | 0.009864 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 817 ave 817 max 817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1994 ave 1994 max 1994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1994 Ave neighs/atom = 0.4985 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.02885922607, Press = 83.2180622114817 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 64 64 64 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.584 | 4.584 | 4.584 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14444.128 -14444.128 -14592.502 -14592.502 287.03824 287.03824 25370748 25370748 6.2895488 6.2895488 19000 -14437.765 -14437.765 -14592.241 -14592.241 298.84349 298.84349 31064033 31064033 5.4298502 5.4298502 Loop time of 0.6531 on 1 procs for 1000 steps with 4000 atoms Performance: 132.292 ns/day, 0.181 hours/ns, 1531.159 timesteps/s, 6.125 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45211 | 0.45211 | 0.45211 | 0.0 | 69.23 Neigh | 0.05385 | 0.05385 | 0.05385 | 0.0 | 8.25 Comm | 0.0062099 | 0.0062099 | 0.0062099 | 0.0 | 0.95 Output | 4.3461e-05 | 4.3461e-05 | 4.3461e-05 | 0.0 | 0.01 Modify | 0.13109 | 0.13109 | 0.13109 | 0.0 | 20.07 Other | | 0.009795 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 755 ave 755 max 755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1666 ave 1666 max 1666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1666 Ave neighs/atom = 0.4165 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.046310721007, Press = 78.9420671461081 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 68 68 68 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.815 | 4.815 | 4.815 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14437.765 -14437.765 -14592.241 -14592.241 298.84349 298.84349 31064033 31064033 5.4298502 5.4298502 20000 -14441.09 -14441.09 -14591.983 -14591.983 291.9123 291.9123 38225594 38225594 4.225348 4.225348 Loop time of 0.647962 on 1 procs for 1000 steps with 4000 atoms Performance: 133.341 ns/day, 0.180 hours/ns, 1543.300 timesteps/s, 6.173 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4414 | 0.4414 | 0.4414 | 0.0 | 68.12 Neigh | 0.059105 | 0.059105 | 0.059105 | 0.0 | 9.12 Comm | 0.0059664 | 0.0059664 | 0.0059664 | 0.0 | 0.92 Output | 4.8421e-05 | 4.8421e-05 | 4.8421e-05 | 0.0 | 0.01 Modify | 0.13145 | 0.13145 | 0.13145 | 0.0 | 20.29 Other | | 0.009993 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 723 ave 723 max 723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1442 ave 1442 max 1442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1442 Ave neighs/atom = 0.3605 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.060140305523, Press = 75.0570831007935 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 73 73 73 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.141 | 5.141 | 5.141 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14441.09 -14441.09 -14591.983 -14591.983 291.9123 291.9123 38225594 38225594 4.225348 4.225348 21000 -14441.575 -14441.575 -14591.738 -14591.738 290.50005 290.50005 47234985 47234985 3.3992773 3.3992773 Loop time of 0.641897 on 1 procs for 1000 steps with 4000 atoms Performance: 134.601 ns/day, 0.178 hours/ns, 1557.883 timesteps/s, 6.232 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42686 | 0.42686 | 0.42686 | 0.0 | 66.50 Neigh | 0.067073 | 0.067073 | 0.067073 | 0.0 | 10.45 Comm | 0.0059602 | 0.0059602 | 0.0059602 | 0.0 | 0.93 Output | 4.4354e-05 | 4.4354e-05 | 4.4354e-05 | 0.0 | 0.01 Modify | 0.13194 | 0.13194 | 0.13194 | 0.0 | 20.56 Other | | 0.01002 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 679 ave 679 max 679 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1134 ave 1134 max 1134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1134 Ave neighs/atom = 0.2835 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.068301127214, Press = 71.5130948678034 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 78 78 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.511 | 5.511 | 5.511 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14441.575 -14441.575 -14591.738 -14591.738 290.50005 290.50005 47234985 47234985 3.3992773 3.3992773 22000 -14442.826 -14442.826 -14591.671 -14591.671 287.95092 287.95092 58662549 58662549 2.7724519 2.7724519 Loop time of 0.643451 on 1 procs for 1000 steps with 4000 atoms Performance: 134.276 ns/day, 0.179 hours/ns, 1554.121 timesteps/s, 6.216 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41914 | 0.41914 | 0.41914 | 0.0 | 65.14 Neigh | 0.076426 | 0.076426 | 0.076426 | 0.0 | 11.88 Comm | 0.0059028 | 0.0059028 | 0.0059028 | 0.0 | 0.92 Output | 4.5375e-05 | 4.5375e-05 | 4.5375e-05 | 0.0 | 0.01 Modify | 0.13193 | 0.13193 | 0.13193 | 0.0 | 20.50 Other | | 0.01001 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 616 ave 616 max 616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 910 ave 910 max 910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 910 Ave neighs/atom = 0.2275 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.058844380933, Press = 68.2698799436322 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.019 | 6.019 | 6.019 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14442.826 -14442.826 -14591.671 -14591.671 287.95092 287.95092 58662549 58662549 2.7724519 2.7724519 23000 -14443.332 -14443.332 -14591.381 -14591.381 286.41181 286.41181 73206147 73206147 2.1681803 2.1681803 Loop time of 0.64801 on 1 procs for 1000 steps with 4000 atoms Performance: 133.331 ns/day, 0.180 hours/ns, 1543.187 timesteps/s, 6.173 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41244 | 0.41244 | 0.41244 | 0.0 | 63.65 Neigh | 0.087794 | 0.087794 | 0.087794 | 0.0 | 13.55 Comm | 0.0056987 | 0.0056987 | 0.0056987 | 0.0 | 0.88 Output | 4.6096e-05 | 4.6096e-05 | 4.6096e-05 | 0.0 | 0.01 Modify | 0.13193 | 0.13193 | 0.13193 | 0.0 | 20.36 Other | | 0.0101 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 560 ave 560 max 560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 744 ave 744 max 744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 744 Ave neighs/atom = 0.186 Neighbor list builds = 52 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.053510748175, Press = 65.2924391867075 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 91 91 91 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.704 | 6.704 | 6.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14443.332 -14443.332 -14591.381 -14591.381 286.41181 286.41181 73206147 73206147 2.1681803 2.1681803 24000 -14440.382 -14440.382 -14591.366 -14591.366 292.08944 292.08944 91923660 91923660 1.7528483 1.7528483 Loop time of 0.667602 on 1 procs for 1000 steps with 4000 atoms Performance: 129.418 ns/day, 0.185 hours/ns, 1497.898 timesteps/s, 5.992 Matom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.41271 | 0.41271 | 0.41271 | 0.0 | 61.82 Neigh | 0.10438 | 0.10438 | 0.10438 | 0.0 | 15.63 Comm | 0.0056344 | 0.0056344 | 0.0056344 | 0.0 | 0.84 Output | 0.00011164 | 0.00011164 | 0.00011164 | 0.0 | 0.02 Modify | 0.13435 | 0.13435 | 0.13435 | 0.0 | 20.12 Other | | 0.01042 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 512 ave 512 max 512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606 ave 606 max 606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606 Ave neighs/atom = 0.1515 Neighbor list builds = 56 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.057972224164, Press = 62.5516249305335 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 98 98 98 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.497 | 7.497 | 7.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14440.382 -14440.382 -14591.366 -14591.366 292.08944 292.08944 91923660 91923660 1.7528483 1.7528483 25000 -14440.237 -14440.237 -14591.248 -14591.248 292.14261 292.14261 1.159577e+08 1.159577e+08 1.3823476 1.3823476 Loop time of 0.677002 on 1 procs for 1000 steps with 4000 atoms Performance: 127.621 ns/day, 0.188 hours/ns, 1477.100 timesteps/s, 5.908 Matom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40237 | 0.40237 | 0.40237 | 0.0 | 59.43 Neigh | 0.12643 | 0.12643 | 0.12643 | 0.0 | 18.67 Comm | 0.0056609 | 0.0056609 | 0.0056609 | 0.0 | 0.84 Output | 5.1366e-05 | 5.1366e-05 | 5.1366e-05 | 0.0 | 0.01 Modify | 0.13211 | 0.13211 | 0.13211 | 0.0 | 19.51 Other | | 0.01038 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 471 ave 471 max 471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 508 ave 508 max 508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 508 Ave neighs/atom = 0.127 Neighbor list builds = 62 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.066055835324, Press = 60.0211920463624 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 106 106 106 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.546 | 8.546 | 8.546 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14440.237 -14440.237 -14591.248 -14591.248 292.14261 292.14261 1.159577e+08 1.159577e+08 1.3823476 1.3823476 26000 -14437.727 -14437.727 -14591.143 -14591.143 296.79236 296.79236 1.4722913e+08 1.4722913e+08 1.1164388 1.1164388 Loop time of 0.703091 on 1 procs for 1000 steps with 4000 atoms Performance: 122.886 ns/day, 0.195 hours/ns, 1422.290 timesteps/s, 5.689 Matom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.40157 | 0.40157 | 0.40157 | 0.0 | 57.12 Neigh | 0.15231 | 0.15231 | 0.15231 | 0.0 | 21.66 Comm | 0.0057533 | 0.0057533 | 0.0057533 | 0.0 | 0.82 Output | 5.0765e-05 | 5.0765e-05 | 5.0765e-05 | 0.0 | 0.01 Modify | 0.13281 | 0.13281 | 0.13281 | 0.0 | 18.89 Other | | 0.01059 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 446 ave 446 max 446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 422 ave 422 max 422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 422 Ave neighs/atom = 0.1055 Neighbor list builds = 68 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.073409447165, Press = 57.6795688745281 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 114 114 114 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.757 | 9.757 | 9.757 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14437.727 -14437.727 -14591.143 -14591.143 296.79236 296.79236 1.4722913e+08 1.4722913e+08 1.1164388 1.1164388 27000 -14435.467 -14435.467 -14591.132 -14591.132 301.14438 301.14438 1.8753295e+08 1.8753295e+08 0.88880898 0.88880898 Loop time of 0.730011 on 1 procs for 1000 steps with 4000 atoms Performance: 118.354 ns/day, 0.203 hours/ns, 1369.843 timesteps/s, 5.479 Matom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39084 | 0.39084 | 0.39084 | 0.0 | 53.54 Neigh | 0.18987 | 0.18987 | 0.18987 | 0.0 | 26.01 Comm | 0.0058642 | 0.0058642 | 0.0058642 | 0.0 | 0.80 Output | 5.0605e-05 | 5.0605e-05 | 5.0605e-05 | 0.0 | 0.01 Modify | 0.13252 | 0.13252 | 0.13252 | 0.0 | 18.15 Other | | 0.01087 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 409 ave 409 max 409 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314 ave 314 max 314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314 Ave neighs/atom = 0.0785 Neighbor list builds = 74 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.06839242617, Press = 55.5069007738338 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 124 124 124 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.52 | 11.52 | 11.52 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14435.467 -14435.467 -14591.132 -14591.132 301.14438 301.14438 1.8753295e+08 1.8753295e+08 0.88880898 0.88880898 28000 -14438.565 -14438.565 -14590.958 -14590.958 294.81568 294.81568 2.3997094e+08 2.3997094e+08 0.67320933 0.67320933 Loop time of 0.805074 on 1 procs for 1000 steps with 4000 atoms Performance: 107.319 ns/day, 0.224 hours/ns, 1242.121 timesteps/s, 4.968 Matom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38949 | 0.38949 | 0.38949 | 0.0 | 48.38 Neigh | 0.25962 | 0.25962 | 0.25962 | 0.0 | 32.25 Comm | 0.0090077 | 0.0090077 | 0.0090077 | 0.0 | 1.12 Output | 5.324e-05 | 5.324e-05 | 5.324e-05 | 0.0 | 0.01 Modify | 0.13549 | 0.13549 | 0.13549 | 0.0 | 16.83 Other | | 0.01142 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 379 ave 379 max 379 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226 ave 226 max 226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226 Ave neighs/atom = 0.0565 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.06800391249, Press = 53.4867756019025 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 134 134 134 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.57 | 13.57 | 13.57 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14438.565 -14438.565 -14590.958 -14590.958 294.81568 294.81568 2.3997094e+08 2.3997094e+08 0.67320933 0.67320933 29000 -14436.754 -14436.754 -14591.046 -14591.046 298.48712 298.48712 3.0869651e+08 3.0869651e+08 0.53701617 0.53701617 Loop time of 0.901378 on 1 procs for 1000 steps with 4000 atoms Performance: 95.853 ns/day, 0.250 hours/ns, 1109.413 timesteps/s, 4.438 Matom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38606 | 0.38606 | 0.38606 | 0.0 | 42.83 Neigh | 0.35729 | 0.35729 | 0.35729 | 0.0 | 39.64 Comm | 0.006348 | 0.006348 | 0.006348 | 0.0 | 0.70 Output | 5.1867e-05 | 5.1867e-05 | 5.1867e-05 | 0.0 | 0.01 Modify | 0.13945 | 0.13945 | 0.13945 | 0.0 | 15.47 Other | | 0.01218 | | | 1.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 354 ave 354 max 354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206 ave 206 max 206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206 Ave neighs/atom = 0.0515 Neighbor list builds = 90 Dangerous builds = 0 if "${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 308696510.758265 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:00:26