# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.01*${_u_time} variable Tdamp_converted equal 0.01*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 0.1*${_u_time} variable Pdamp_converted equal 0.1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 1000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 1000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 1000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 1.0" variable T_up equal "253.15 + 1.0" variable P_low equal "0.0 - 5.0" variable P_up equal "0.0 + 5.0" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Your simulation uses code contributions which should be cited: - OpenKIM Project: doi:10.1007/s11837-011-0102-6 @Article{tadmor:elliott:2011, author = {E. B. Tadmor and R. S. Elliott and J. P. Sethna and R. E. Miller and C. A. Becker}, title = {The potential of atomistic simulations and the {K}nowledgebase of {I}nteratomic {M}odels}, journal = {{JOM}}, year = 2011, volume = 63, number = 17, pages = {17}, doi = {10.1007/s11837-011-0102-6} } - OpenKIM potential: https://openkim.org/cite/MO_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 -16155.472 -16155.472 -16286.328 -16286.328 253.15 253.15 262157.26 262157.26 334186.62 334186.62 1000 -14525.927 -14525.927 -14654.945 -14654.945 249.59467 249.59467 726406.66 726406.66 520.65359 520.65359 Loop time of 2.78091 on 1 procs for 1000 steps with 4000 atoms Performance: 31.069 ns/day, 0.772 hours/ns, 359.595 timesteps/s, 1.438 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 | 2.4079 | 2.4079 | 2.4079 | 0.0 | 86.59 Neigh | 0.22592 | 0.22592 | 0.22592 | 0.0 | 8.12 Comm | 0.017653 | 0.017653 | 0.017653 | 0.0 | 0.63 Output | 7.7305e-05 | 7.7305e-05 | 7.7305e-05 | 0.0 | 0.00 Modify | 0.1189 | 0.1189 | 0.1189 | 0.0 | 4.28 Other | | 0.01043 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3018 ave 3018 max 3018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67536 ave 67536 max 67536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67536 Ave neighs/atom = 16.884 Neighbor list builds = 40 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 = ${P}" flag: Temp = 253.113414106784, Press = 547.821582688279 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 20 20 20 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.407 | 3.407 | 3.407 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -14525.927 -14525.927 -14654.945 -14654.945 249.59467 249.59467 726406.66 726406.66 520.65359 520.65359 2000 -14505.024 -14505.024 -14634.163 -14634.163 249.82866 249.82866 1017239.7 1017239.7 270.96074 270.96074 Loop time of 1.87929 on 1 procs for 1000 steps with 4000 atoms Performance: 45.975 ns/day, 0.522 hours/ns, 532.115 timesteps/s, 2.128 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6275 | 1.6275 | 1.6275 | 0.0 | 86.60 Neigh | 0.10708 | 0.10708 | 0.10708 | 0.0 | 5.70 Comm | 0.013155 | 0.013155 | 0.013155 | 0.0 | 0.70 Output | 4.6648e-05 | 4.6648e-05 | 4.6648e-05 | 0.0 | 0.00 Modify | 0.122 | 0.122 | 0.122 | 0.0 | 6.49 Other | | 0.009492 | | | 0.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2656 ave 2656 max 2656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49628 ave 49628 max 49628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49628 Ave neighs/atom = 12.407 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.890370979285, Press = 382.670997617622 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.42 | 3.42 | 3.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -14505.024 -14505.024 -14634.163 -14634.163 249.82866 249.82866 1017239.7 1017239.7 270.96074 270.96074 3000 -14491.88 -14491.88 -14621.997 -14621.997 251.72017 251.72017 1324198.7 1324198.7 160.56682 160.56682 Loop time of 1.50892 on 1 procs for 1000 steps with 4000 atoms Performance: 57.260 ns/day, 0.419 hours/ns, 662.727 timesteps/s, 2.651 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.284 | 1.284 | 1.284 | 0.0 | 85.09 Neigh | 0.082125 | 0.082125 | 0.082125 | 0.0 | 5.44 Comm | 0.0119 | 0.0119 | 0.0119 | 0.0 | 0.79 Output | 4.6858e-05 | 4.6858e-05 | 4.6858e-05 | 0.0 | 0.00 Modify | 0.12167 | 0.12167 | 0.12167 | 0.0 | 8.06 Other | | 0.009175 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2426 ave 2426 max 2426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 38494 ave 38494 max 38494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 38494 Ave neighs/atom = 9.6235 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.040712419695, Press = 301.441005441501 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 24 24 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.436 | 3.436 | 3.436 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -14491.88 -14491.88 -14621.997 -14621.997 251.72017 251.72017 1324198.7 1324198.7 160.56682 160.56682 4000 -14483.542 -14483.542 -14615.847 -14615.847 255.95268 255.95268 1665229.5 1665229.5 123.97931 123.97931 Loop time of 1.28824 on 1 procs for 1000 steps with 4000 atoms Performance: 67.068 ns/day, 0.358 hours/ns, 776.255 timesteps/s, 3.105 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0807 | 1.0807 | 1.0807 | 0.0 | 83.89 Neigh | 0.065419 | 0.065419 | 0.065419 | 0.0 | 5.08 Comm | 0.011089 | 0.011089 | 0.011089 | 0.0 | 0.86 Output | 6.8789e-05 | 6.8789e-05 | 6.8789e-05 | 0.0 | 0.01 Modify | 0.12162 | 0.12162 | 0.12162 | 0.0 | 9.44 Other | | 0.009288 | | | 0.72 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2231 ave 2231 max 2231 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30536 ave 30536 max 30536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30536 Ave neighs/atom = 7.634 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.119992424304, Press = 250.669858772071 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.456 | 3.456 | 3.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -14483.542 -14483.542 -14615.847 -14615.847 255.95268 255.95268 1665229.5 1665229.5 123.97931 123.97931 5000 -14480.136 -14480.136 -14610.865 -14610.865 252.90491 252.90491 2046181.9 2046181.9 94.14303 94.14303 Loop time of 1.146 on 1 procs for 1000 steps with 4000 atoms Performance: 75.393 ns/day, 0.318 hours/ns, 872.601 timesteps/s, 3.490 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.94615 | 0.94615 | 0.94615 | 0.0 | 82.56 Neigh | 0.055678 | 0.055678 | 0.055678 | 0.0 | 4.86 Comm | 0.010794 | 0.010794 | 0.010794 | 0.0 | 0.94 Output | 5.1507e-05 | 5.1507e-05 | 5.1507e-05 | 0.0 | 0.00 Modify | 0.12384 | 0.12384 | 0.12384 | 0.0 | 10.81 Other | | 0.009487 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2113 ave 2113 max 2113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24824 ave 24824 max 24824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24824 Ave neighs/atom = 6.206 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.074172972935, Press = 214.927000502653 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 28 28 28 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.478 | 3.478 | 3.478 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -14480.136 -14480.136 -14610.865 -14610.865 252.90491 252.90491 2046181.9 2046181.9 94.14303 94.14303 6000 -14474.12 -14474.12 -14607.344 -14607.344 257.73152 257.73152 2486441.1 2486441.1 70.309569 70.309569 Loop time of 1.05619 on 1 procs for 1000 steps with 4000 atoms Performance: 81.803 ns/day, 0.293 hours/ns, 946.799 timesteps/s, 3.787 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.85854 | 0.85854 | 0.85854 | 0.0 | 81.29 Neigh | 0.051709 | 0.051709 | 0.051709 | 0.0 | 4.90 Comm | 0.010568 | 0.010568 | 0.010568 | 0.0 | 1.00 Output | 4.7529e-05 | 4.7529e-05 | 4.7529e-05 | 0.0 | 0.00 Modify | 0.1258 | 0.1258 | 0.1258 | 0.0 | 11.91 Other | | 0.009527 | | | 0.90 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1978 ave 1978 max 1978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 20586 ave 20586 max 20586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 20586 Ave neighs/atom = 5.1465 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.107505382839, Press = 188.585856386999 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.504 | 3.504 | 3.504 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -14474.12 -14474.12 -14607.344 -14607.344 257.73152 257.73152 2486441.1 2486441.1 70.309569 70.309569 7000 -14471.757 -14471.757 -14604.768 -14604.768 257.31937 257.31937 2997427.4 2997427.4 63.076201 63.076201 Loop time of 0.948395 on 1 procs for 1000 steps with 4000 atoms Performance: 91.101 ns/day, 0.263 hours/ns, 1054.413 timesteps/s, 4.218 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76053 | 0.76053 | 0.76053 | 0.0 | 80.19 Neigh | 0.045214 | 0.045214 | 0.045214 | 0.0 | 4.77 Comm | 0.0099038 | 0.0099038 | 0.0099038 | 0.0 | 1.04 Output | 8.9698e-05 | 8.9698e-05 | 8.9698e-05 | 0.0 | 0.01 Modify | 0.12341 | 0.12341 | 0.12341 | 0.0 | 13.01 Other | | 0.009243 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1840 ave 1840 max 1840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16920 ave 16920 max 16920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16920 Ave neighs/atom = 4.23 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08388857879, Press = 168.143083381492 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 32 32 32 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.532 | 3.532 | 3.532 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -14471.757 -14471.757 -14604.768 -14604.768 257.31937 257.31937 2997427.4 2997427.4 63.076201 63.076201 8000 -14471.046 -14471.046 -14602.18 -14602.18 253.68879 253.68879 3585887.3 3585887.3 45.372026 45.372026 Loop time of 0.883041 on 1 procs for 1000 steps with 4000 atoms Performance: 97.844 ns/day, 0.245 hours/ns, 1132.450 timesteps/s, 4.530 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69937 | 0.69937 | 0.69937 | 0.0 | 79.20 Neigh | 0.042277 | 0.042277 | 0.042277 | 0.0 | 4.79 Comm | 0.009139 | 0.009139 | 0.009139 | 0.0 | 1.03 Output | 4.6317e-05 | 4.6317e-05 | 4.6317e-05 | 0.0 | 0.01 Modify | 0.12312 | 0.12312 | 0.12312 | 0.0 | 13.94 Other | | 0.009088 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1737 ave 1737 max 1737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 14162 ave 14162 max 14162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 14162 Ave neighs/atom = 3.5405 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.079501564078, Press = 151.640955927198 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 33 33 33 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.547 | 3.547 | 3.547 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -14471.046 -14471.046 -14602.18 -14602.18 253.68879 253.68879 3585887.3 3585887.3 45.372026 45.372026 9000 -14468.448 -14468.448 -14600.127 -14600.127 254.74178 254.74178 4258310.1 4258310.1 38.31422 38.31422 Loop time of 0.824191 on 1 procs for 1000 steps with 4000 atoms Performance: 104.830 ns/day, 0.229 hours/ns, 1213.311 timesteps/s, 4.853 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64788 | 0.64788 | 0.64788 | 0.0 | 78.61 Neigh | 0.035637 | 0.035637 | 0.035637 | 0.0 | 4.32 Comm | 0.0086572 | 0.0086572 | 0.0086572 | 0.0 | 1.05 Output | 4.767e-05 | 4.767e-05 | 4.767e-05 | 0.0 | 0.01 Modify | 0.12301 | 0.12301 | 0.12301 | 0.0 | 14.93 Other | | 0.008956 | | | 1.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1635 ave 1635 max 1635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11962 ave 11962 max 11962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11962 Ave neighs/atom = 2.9905 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.042365289326, Press = 137.984582061178 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 35 35 35 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.582 | 3.582 | 3.582 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -14468.448 -14468.448 -14600.127 -14600.127 254.74178 254.74178 4258310.1 4258310.1 38.31422 38.31422 10000 -14468.906 -14468.906 -14599.053 -14599.053 251.77771 251.77771 5041742.4 5041742.4 30.372266 30.372266 Loop time of 0.77693 on 1 procs for 1000 steps with 4000 atoms Performance: 111.207 ns/day, 0.216 hours/ns, 1287.118 timesteps/s, 5.148 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60203 | 0.60203 | 0.60203 | 0.0 | 77.49 Neigh | 0.035445 | 0.035445 | 0.035445 | 0.0 | 4.56 Comm | 0.0081415 | 0.0081415 | 0.0081415 | 0.0 | 1.05 Output | 4.9704e-05 | 4.9704e-05 | 4.9704e-05 | 0.0 | 0.01 Modify | 0.12229 | 0.12229 | 0.12229 | 0.0 | 15.74 Other | | 0.008975 | | | 1.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1547 ave 1547 max 1547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10164 ave 10164 max 10164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10164 Ave neighs/atom = 2.541 Neighbor list builds = 20 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.033243527954, Press = 126.556459144224 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 37 37 37 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.619 | 3.619 | 3.619 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -14468.906 -14468.906 -14599.053 -14599.053 251.77771 251.77771 5041742.4 5041742.4 30.372266 30.372266 11000 -14467.479 -14467.479 -14597.785 -14597.785 252.08578 252.08578 5940217.1 5940217.1 25.489976 25.489976 Loop time of 0.760646 on 1 procs for 1000 steps with 4000 atoms Performance: 113.588 ns/day, 0.211 hours/ns, 1314.672 timesteps/s, 5.259 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58017 | 0.58017 | 0.58017 | 0.0 | 76.27 Neigh | 0.036211 | 0.036211 | 0.036211 | 0.0 | 4.76 Comm | 0.0079933 | 0.0079933 | 0.0079933 | 0.0 | 1.05 Output | 4.9032e-05 | 4.9032e-05 | 4.9032e-05 | 0.0 | 0.01 Modify | 0.12678 | 0.12678 | 0.12678 | 0.0 | 16.67 Other | | 0.009443 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1453 ave 1453 max 1453 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8608 ave 8608 max 8608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8608 Ave neighs/atom = 2.152 Neighbor list builds = 21 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.051260157409, Press = 116.793223503159 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 40 40 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.684 | 3.684 | 3.684 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -14467.479 -14467.479 -14597.785 -14597.785 252.08578 252.08578 5940217.1 5940217.1 25.489976 25.489976 12000 -14465.675 -14465.675 -14596.37 -14596.37 252.83763 252.83763 6984914.2 6984914.2 20.762429 20.762429 Loop time of 0.765951 on 1 procs for 1000 steps with 4000 atoms Performance: 112.801 ns/day, 0.213 hours/ns, 1305.567 timesteps/s, 5.222 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.58128 | 0.58128 | 0.58128 | 0.0 | 75.89 Neigh | 0.036253 | 0.036253 | 0.036253 | 0.0 | 4.73 Comm | 0.0080243 | 0.0080243 | 0.0080243 | 0.0 | 1.05 Output | 5.1557e-05 | 5.1557e-05 | 5.1557e-05 | 0.0 | 0.01 Modify | 0.13084 | 0.13084 | 0.13084 | 0.0 | 17.08 Other | | 0.009504 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1363 ave 1363 max 1363 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7238 ave 7238 max 7238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7238 Ave neighs/atom = 1.8095 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.084087135257, Press = 108.384262199029 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 42 42 42 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.731 | 3.731 | 3.731 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -14465.675 -14465.675 -14596.37 -14596.37 252.83763 252.83763 6984914.2 6984914.2 20.762429 20.762429 13000 -14466.049 -14466.049 -14596.169 -14596.169 251.72528 251.72528 8187558.5 8187558.5 18.568831 18.568831 Loop time of 0.737691 on 1 procs for 1000 steps with 4000 atoms Performance: 117.122 ns/day, 0.205 hours/ns, 1355.580 timesteps/s, 5.422 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.55376 | 0.55376 | 0.55376 | 0.0 | 75.07 Neigh | 0.035752 | 0.035752 | 0.035752 | 0.0 | 4.85 Comm | 0.0080554 | 0.0080554 | 0.0080554 | 0.0 | 1.09 Output | 6.383e-05 | 6.383e-05 | 6.383e-05 | 0.0 | 0.01 Modify | 0.13055 | 0.13055 | 0.13055 | 0.0 | 17.70 Other | | 0.009507 | | | 1.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1287 ave 1287 max 1287 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6256 ave 6256 max 6256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6256 Ave neighs/atom = 1.564 Neighbor list builds = 22 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.090681949761, Press = 101.046204827737 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 44 44 44 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.784 | 3.784 | 3.784 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -14466.049 -14466.049 -14596.169 -14596.169 251.72528 251.72528 8187558.5 8187558.5 18.568831 18.568831 14000 -14466.69 -14466.69 -14595.21 -14595.21 248.62984 248.62984 9555245.4 9555245.4 14.88816 14.88816 Loop time of 0.721634 on 1 procs for 1000 steps with 4000 atoms Performance: 119.728 ns/day, 0.200 hours/ns, 1385.745 timesteps/s, 5.543 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.53543 | 0.53543 | 0.53543 | 0.0 | 74.20 Neigh | 0.036348 | 0.036348 | 0.036348 | 0.0 | 5.04 Comm | 0.0079582 | 0.0079582 | 0.0079582 | 0.0 | 1.10 Output | 4.1668e-05 | 4.1668e-05 | 4.1668e-05 | 0.0 | 0.01 Modify | 0.13222 | 0.13222 | 0.13222 | 0.0 | 18.32 Other | | 0.009632 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1211 ave 1211 max 1211 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5312 ave 5312 max 5312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5312 Ave neighs/atom = 1.328 Neighbor list builds = 23 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08501201067, Press = 94.5757741970389 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 46 46 46 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.84 | 3.84 | 3.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -14466.69 -14466.69 -14595.21 -14595.21 248.62984 248.62984 9555245.4 9555245.4 14.88816 14.88816 15000 -14465.703 -14465.703 -14594.568 -14594.568 249.29823 249.29823 11176012 11176012 12.394022 12.394022 Loop time of 0.702293 on 1 procs for 1000 steps with 4000 atoms Performance: 123.026 ns/day, 0.195 hours/ns, 1423.908 timesteps/s, 5.696 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.51718 | 0.51718 | 0.51718 | 0.0 | 73.64 Neigh | 0.036148 | 0.036148 | 0.036148 | 0.0 | 5.15 Comm | 0.0075188 | 0.0075188 | 0.0075188 | 0.0 | 1.07 Output | 5.862e-05 | 5.862e-05 | 5.862e-05 | 0.0 | 0.01 Modify | 0.13183 | 0.13183 | 0.13183 | 0.0 | 18.77 Other | | 0.009559 | | | 1.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1118 ave 1118 max 1118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4682 ave 4682 max 4682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4682 Ave neighs/atom = 1.1705 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.080428121314, Press = 88.8710005047603 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 49 49 49 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.934 | 3.934 | 3.934 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -14465.703 -14465.703 -14594.568 -14594.568 249.29823 249.29823 11176012 11176012 12.394022 12.394022 16000 -14466.572 -14466.572 -14594.215 -14594.215 246.93442 246.93442 13056066 13056066 10.567688 10.567688 Loop time of 0.688184 on 1 procs for 1000 steps with 4000 atoms Performance: 125.548 ns/day, 0.191 hours/ns, 1453.099 timesteps/s, 5.812 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.50485 | 0.50485 | 0.50485 | 0.0 | 73.36 Neigh | 0.034936 | 0.034936 | 0.034936 | 0.0 | 5.08 Comm | 0.0070298 | 0.0070298 | 0.0070298 | 0.0 | 1.02 Output | 4.4283e-05 | 4.4283e-05 | 4.4283e-05 | 0.0 | 0.01 Modify | 0.13181 | 0.13181 | 0.13181 | 0.0 | 19.15 Other | | 0.009508 | | | 1.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1055 ave 1055 max 1055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3978 ave 3978 max 3978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3978 Ave neighs/atom = 0.9945 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.081801225905, Press = 83.7804560221771 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 51 51 51 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.003 | 4.003 | 4.003 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -14466.572 -14466.572 -14594.215 -14594.215 246.93442 246.93442 13056066 13056066 10.567688 10.567688 17000 -14462.823 -14462.823 -14593.563 -14593.563 252.92597 252.92597 15195280 15195280 9.4746254 9.4746254 Loop time of 0.663129 on 1 procs for 1000 steps with 4000 atoms Performance: 130.291 ns/day, 0.184 hours/ns, 1508.003 timesteps/s, 6.032 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.48183 | 0.48183 | 0.48183 | 0.0 | 72.66 Neigh | 0.034154 | 0.034154 | 0.034154 | 0.0 | 5.15 Comm | 0.0067597 | 0.0067597 | 0.0067597 | 0.0 | 1.02 Output | 4.5776e-05 | 4.5776e-05 | 4.5776e-05 | 0.0 | 0.01 Modify | 0.13095 | 0.13095 | 0.13095 | 0.0 | 19.75 Other | | 0.00939 | | | 1.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 987 ave 987 max 987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3342 ave 3342 max 3342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3342 Ave neighs/atom = 0.8355 Neighbor list builds = 24 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.081727420314, Press = 79.2007275243995 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 54 54 54 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.116 | 4.116 | 4.116 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -14462.823 -14462.823 -14593.563 -14593.563 252.92597 252.92597 15195280 15195280 9.4746254 9.4746254 18000 -14464.257 -14464.257 -14593.22 -14593.22 249.48736 249.48736 17679220 17679220 7.6813488 7.6813488 Loop time of 0.652325 on 1 procs for 1000 steps with 4000 atoms Performance: 132.449 ns/day, 0.181 hours/ns, 1532.979 timesteps/s, 6.132 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.47049 | 0.47049 | 0.47049 | 0.0 | 72.13 Neigh | 0.034921 | 0.034921 | 0.034921 | 0.0 | 5.35 Comm | 0.0065676 | 0.0065676 | 0.0065676 | 0.0 | 1.01 Output | 4.8291e-05 | 4.8291e-05 | 4.8291e-05 | 0.0 | 0.01 Modify | 0.13088 | 0.13088 | 0.13088 | 0.0 | 20.06 Other | | 0.009415 | | | 1.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 931 ave 931 max 931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2886 ave 2886 max 2886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2886 Ave neighs/atom = 0.7215 Neighbor list builds = 25 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.097816596098, Press = 75.0727796559088 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 57 57 57 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.241 | 4.241 | 4.241 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -14464.257 -14464.257 -14593.22 -14593.22 249.48736 249.48736 17679220 17679220 7.6813488 7.6813488 19000 -14463.93 -14463.93 -14592.902 -14592.902 249.50533 249.50533 20590717 20590717 6.6071071 6.6071071 Loop time of 0.638923 on 1 procs for 1000 steps with 4000 atoms Performance: 135.228 ns/day, 0.177 hours/ns, 1565.134 timesteps/s, 6.261 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.45695 | 0.45695 | 0.45695 | 0.0 | 71.52 Neigh | 0.035999 | 0.035999 | 0.035999 | 0.0 | 5.63 Comm | 0.0063012 | 0.0063012 | 0.0063012 | 0.0 | 0.99 Output | 4.6688e-05 | 4.6688e-05 | 4.6688e-05 | 0.0 | 0.01 Modify | 0.13028 | 0.13028 | 0.13028 | 0.0 | 20.39 Other | | 0.00934 | | | 1.46 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2548 ave 2548 max 2548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2548 Ave neighs/atom = 0.637 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.097230157976, Press = 71.3367909566031 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.379 | 4.379 | 4.379 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -14463.93 -14463.93 -14592.902 -14592.902 249.50533 249.50533 20590717 20590717 6.6071071 6.6071071 20000 -14462.712 -14462.712 -14592.752 -14592.752 251.57176 251.57176 23953706 23953706 5.7995591 5.7995591 Loop time of 0.633999 on 1 procs for 1000 steps with 4000 atoms Performance: 136.278 ns/day, 0.176 hours/ns, 1577.289 timesteps/s, 6.309 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44896 | 0.44896 | 0.44896 | 0.0 | 70.81 Neigh | 0.038582 | 0.038582 | 0.038582 | 0.0 | 6.09 Comm | 0.0061599 | 0.0061599 | 0.0061599 | 0.0 | 0.97 Output | 4.8541e-05 | 4.8541e-05 | 4.8541e-05 | 0.0 | 0.01 Modify | 0.13084 | 0.13084 | 0.13084 | 0.0 | 20.64 Other | | 0.009405 | | | 1.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 830 ave 830 max 830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2204 ave 2204 max 2204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2204 Ave neighs/atom = 0.551 Neighbor list builds = 27 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.099939346522, Press = 67.934480720406 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 63 63 63 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.531 | 4.531 | 4.531 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -14462.712 -14462.712 -14592.752 -14592.752 251.57176 251.57176 23953706 23953706 5.7995591 5.7995591 21000 -14459.294 -14459.294 -14592.581 -14592.581 257.85296 257.85296 27858070 27858070 5.2036251 5.2036251 Loop time of 0.618487 on 1 procs for 1000 steps with 4000 atoms Performance: 139.696 ns/day, 0.172 hours/ns, 1616.850 timesteps/s, 6.467 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43255 | 0.43255 | 0.43255 | 0.0 | 69.94 Neigh | 0.039539 | 0.039539 | 0.039539 | 0.0 | 6.39 Comm | 0.0058997 | 0.0058997 | 0.0058997 | 0.0 | 0.95 Output | 4.3201e-05 | 4.3201e-05 | 4.3201e-05 | 0.0 | 0.01 Modify | 0.13104 | 0.13104 | 0.13104 | 0.0 | 21.19 Other | | 0.00941 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 770 ave 770 max 770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1906 ave 1906 max 1906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1906 Ave neighs/atom = 0.4765 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.0965049129, Press = 64.8258786276243 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 66 66 66 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.696 | 4.696 | 4.696 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -14459.294 -14459.294 -14592.581 -14592.581 257.85296 257.85296 27858070 27858070 5.2036251 5.2036251 22000 -14460.161 -14460.161 -14592.358 -14592.358 255.74352 255.74352 32405075 32405075 4.3994337 4.3994337 Loop time of 0.623571 on 1 procs for 1000 steps with 4000 atoms Performance: 138.557 ns/day, 0.173 hours/ns, 1603.666 timesteps/s, 6.415 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.43283 | 0.43283 | 0.43283 | 0.0 | 69.41 Neigh | 0.044118 | 0.044118 | 0.044118 | 0.0 | 7.08 Comm | 0.0057714 | 0.0057714 | 0.0057714 | 0.0 | 0.93 Output | 6.7497e-05 | 6.7497e-05 | 6.7497e-05 | 0.0 | 0.01 Modify | 0.13131 | 0.13131 | 0.13131 | 0.0 | 21.06 Other | | 0.009473 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 734 ave 734 max 734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1626 ave 1626 max 1626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1626 Ave neighs/atom = 0.4065 Neighbor list builds = 30 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.096873860883, Press = 61.9759432443532 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 69 69 69 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.876 | 4.876 | 4.876 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -14460.161 -14460.161 -14592.358 -14592.358 255.74352 255.74352 32405075 32405075 4.3994337 4.3994337 23000 -14461.566 -14461.566 -14592.074 -14592.074 252.47724 252.47724 37699881 37699881 3.671346 3.671346 Loop time of 0.61184 on 1 procs for 1000 steps with 4000 atoms Performance: 141.213 ns/day, 0.170 hours/ns, 1634.414 timesteps/s, 6.538 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42025 | 0.42025 | 0.42025 | 0.0 | 68.69 Neigh | 0.04553 | 0.04553 | 0.04553 | 0.0 | 7.44 Comm | 0.0056159 | 0.0056159 | 0.0056159 | 0.0 | 0.92 Output | 4.8621e-05 | 4.8621e-05 | 4.8621e-05 | 0.0 | 0.01 Modify | 0.13101 | 0.13101 | 0.13101 | 0.0 | 21.41 Other | | 0.00939 | | | 1.53 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 682 ave 682 max 682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1446 ave 1446 max 1446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1446 Ave neighs/atom = 0.3615 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.092344779185, Press = 59.354293107886 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 73 73 73 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.14 | 5.14 | 5.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -14461.566 -14461.566 -14592.074 -14592.074 252.47724 252.47724 37699881 37699881 3.671346 3.671346 24000 -14462.484 -14462.484 -14591.922 -14591.922 250.40641 250.40641 43808790 43808790 3.1418287 3.1418287 Loop time of 0.623822 on 1 procs for 1000 steps with 4000 atoms Performance: 138.501 ns/day, 0.173 hours/ns, 1603.021 timesteps/s, 6.412 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42387 | 0.42387 | 0.42387 | 0.0 | 67.95 Neigh | 0.051156 | 0.051156 | 0.051156 | 0.0 | 8.20 Comm | 0.0056586 | 0.0056586 | 0.0056586 | 0.0 | 0.91 Output | 9.8625e-05 | 9.8625e-05 | 9.8625e-05 | 0.0 | 0.02 Modify | 0.13346 | 0.13346 | 0.13346 | 0.0 | 21.39 Other | | 0.009579 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 639 ave 639 max 639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1314 ave 1314 max 1314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1314 Ave neighs/atom = 0.3285 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.097646778715, Press = 56.9340173909988 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 76 76 76 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.357 | 5.357 | 5.357 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -14462.484 -14462.484 -14591.922 -14591.922 250.40641 250.40641 43808790 43808790 3.1418287 3.1418287 25000 -14460.138 -14460.138 -14591.788 -14591.788 254.68549 254.68549 50929568 50929568 2.8001483 2.8001483 Loop time of 0.615046 on 1 procs for 1000 steps with 4000 atoms Performance: 140.477 ns/day, 0.171 hours/ns, 1625.894 timesteps/s, 6.504 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.4122 | 0.4122 | 0.4122 | 0.0 | 67.02 Neigh | 0.055896 | 0.055896 | 0.055896 | 0.0 | 9.09 Comm | 0.0053055 | 0.0053055 | 0.0053055 | 0.0 | 0.86 Output | 4.9964e-05 | 4.9964e-05 | 4.9964e-05 | 0.0 | 0.01 Modify | 0.132 | 0.132 | 0.132 | 0.0 | 21.46 Other | | 0.009595 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 612 ave 612 max 612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1100 ave 1100 max 1100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1100 Ave neighs/atom = 0.275 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.112783283204, Press = 54.6949953666446 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.672 | 5.672 | 5.672 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -14460.138 -14460.138 -14591.788 -14591.788 254.68549 254.68549 50929568 50929568 2.8001483 2.8001483 26000 -14459.969 -14459.969 -14591.687 -14591.687 254.81731 254.81731 59178270 59178270 2.3751236 2.3751236 Loop time of 0.60161 on 1 procs for 1000 steps with 4000 atoms Performance: 143.615 ns/day, 0.167 hours/ns, 1662.206 timesteps/s, 6.649 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.39918 | 0.39918 | 0.39918 | 0.0 | 66.35 Neigh | 0.056109 | 0.056109 | 0.056109 | 0.0 | 9.33 Comm | 0.0051852 | 0.0051852 | 0.0051852 | 0.0 | 0.86 Output | 5.1607e-05 | 5.1607e-05 | 5.1607e-05 | 0.0 | 0.01 Modify | 0.1315 | 0.1315 | 0.1315 | 0.0 | 21.86 Other | | 0.009588 | | | 1.59 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 579 ave 579 max 579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 876 ave 876 max 876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 876 Ave neighs/atom = 0.219 Neighbor list builds = 35 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.10553200577, Press = 52.6174909706796 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 84 84 84 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.019 | 6.019 | 6.019 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -14459.969 -14459.969 -14591.687 -14591.687 254.81731 254.81731 59178270 59178270 2.3751236 2.3751236 27000 -14461.087 -14461.087 -14591.455 -14591.455 252.20623 252.20623 68702302 68702302 2.0005521 2.0005521 Loop time of 0.598159 on 1 procs for 1000 steps with 4000 atoms Performance: 144.443 ns/day, 0.166 hours/ns, 1671.796 timesteps/s, 6.687 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.392 | 0.392 | 0.392 | 0.0 | 65.53 Neigh | 0.060625 | 0.060625 | 0.060625 | 0.0 | 10.14 Comm | 0.0049677 | 0.0049677 | 0.0049677 | 0.0 | 0.83 Output | 4.8661e-05 | 4.8661e-05 | 4.8661e-05 | 0.0 | 0.01 Modify | 0.13109 | 0.13109 | 0.13109 | 0.0 | 21.92 Other | | 0.009426 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 542 ave 542 max 542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 776 ave 776 max 776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 776 Ave neighs/atom = 0.194 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.100595969507, Press = 50.6851074125651 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 89 89 89 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.497 | 6.497 | 6.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -14461.087 -14461.087 -14591.455 -14591.455 252.20623 252.20623 68702302 68702302 2.0005521 2.0005521 28000 -14462.251 -14462.251 -14591.402 -14591.402 249.85136 249.85136 79750262 79750262 1.7268327 1.7268327 Loop time of 0.601142 on 1 procs for 1000 steps with 4000 atoms Performance: 143.727 ns/day, 0.167 hours/ns, 1663.501 timesteps/s, 6.654 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38994 | 0.38994 | 0.38994 | 0.0 | 64.87 Neigh | 0.065513 | 0.065513 | 0.065513 | 0.0 | 10.90 Comm | 0.0048561 | 0.0048561 | 0.0048561 | 0.0 | 0.81 Output | 4.8892e-05 | 4.8892e-05 | 4.8892e-05 | 0.0 | 0.01 Modify | 0.1313 | 0.1313 | 0.1313 | 0.0 | 21.84 Other | | 0.009485 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 510 ave 510 max 510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 670 ave 670 max 670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 670 Ave neighs/atom = 0.1675 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.104347210009, Press = 48.8841281574322 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 93 93 93 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.919 | 6.919 | 6.919 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -14462.251 -14462.251 -14591.402 -14591.402 249.85136 249.85136 79750262 79750262 1.7268327 1.7268327 29000 -14461.765 -14461.765 -14591.362 -14591.362 250.71399 250.71399 92658395 92658395 1.4963553 1.4963553 Loop time of 0.607385 on 1 procs for 1000 steps with 4000 atoms Performance: 142.249 ns/day, 0.169 hours/ns, 1646.402 timesteps/s, 6.586 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38668 | 0.38668 | 0.38668 | 0.0 | 63.66 Neigh | 0.074682 | 0.074682 | 0.074682 | 0.0 | 12.30 Comm | 0.0048091 | 0.0048091 | 0.0048091 | 0.0 | 0.79 Output | 5.0414e-05 | 5.0414e-05 | 5.0414e-05 | 0.0 | 0.01 Modify | 0.13165 | 0.13165 | 0.13165 | 0.0 | 21.68 Other | | 0.009509 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 487 ave 487 max 487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 610 ave 610 max 610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 610 Ave neighs/atom = 0.1525 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.111446732758, Press = 47.2023953001725 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 98 98 98 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.497 | 7.497 | 7.497 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -14461.765 -14461.765 -14591.362 -14591.362 250.71399 250.71399 92658395 92658395 1.4963553 1.4963553 30000 -14460.298 -14460.298 -14591.231 -14591.231 253.29866 253.29866 1.0763486e+08 1.0763486e+08 1.2812245 1.2812245 Loop time of 0.615479 on 1 procs for 1000 steps with 4000 atoms Performance: 140.379 ns/day, 0.171 hours/ns, 1624.752 timesteps/s, 6.499 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38795 | 0.38795 | 0.38795 | 0.0 | 63.03 Neigh | 0.081304 | 0.081304 | 0.081304 | 0.0 | 13.21 Comm | 0.0048858 | 0.0048858 | 0.0048858 | 0.0 | 0.79 Output | 4.9353e-05 | 4.9353e-05 | 4.9353e-05 | 0.0 | 0.01 Modify | 0.13164 | 0.13164 | 0.13164 | 0.0 | 21.39 Other | | 0.009647 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 462 ave 462 max 462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 558 ave 558 max 558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 558 Ave neighs/atom = 0.1395 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.109411466592, Press = 45.6283947849689 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 103 103 103 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.134 | 8.134 | 8.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -14460.298 -14460.298 -14591.231 -14591.231 253.29866 253.29866 1.0763486e+08 1.0763486e+08 1.2812245 1.2812245 31000 -14460.217 -14460.217 -14591.124 -14591.124 253.24898 253.24898 1.2497361e+08 1.2497361e+08 1.1079967 1.1079967 Loop time of 0.617575 on 1 procs for 1000 steps with 4000 atoms Performance: 139.902 ns/day, 0.172 hours/ns, 1619.237 timesteps/s, 6.477 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.38068 | 0.38068 | 0.38068 | 0.0 | 61.64 Neigh | 0.091288 | 0.091288 | 0.091288 | 0.0 | 14.78 Comm | 0.0047754 | 0.0047754 | 0.0047754 | 0.0 | 0.77 Output | 5.0284e-05 | 5.0284e-05 | 5.0284e-05 | 0.0 | 0.01 Modify | 0.1311 | 0.1311 | 0.1311 | 0.0 | 21.23 Other | | 0.009683 | | | 1.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 452 ave 452 max 452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 448 ave 448 max 448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 448 Ave neighs/atom = 0.112 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.100760129477, Press = 44.1523975901964 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 108 108 108 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.833 | 8.833 | 8.833 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -14460.217 -14460.217 -14591.124 -14591.124 253.24898 253.24898 1.2497361e+08 1.2497361e+08 1.1079967 1.1079967 32000 -14461.693 -14461.693 -14591.214 -14591.214 250.56763 250.56763 1.4509637e+08 1.4509637e+08 0.94761253 0.94761253 Loop time of 0.614252 on 1 procs for 1000 steps with 4000 atoms Performance: 140.659 ns/day, 0.171 hours/ns, 1627.998 timesteps/s, 6.512 Matom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.37118 | 0.37118 | 0.37118 | 0.0 | 60.43 Neigh | 0.099442 | 0.099442 | 0.099442 | 0.0 | 16.19 Comm | 0.0044468 | 0.0044468 | 0.0044468 | 0.0 | 0.72 Output | 5.1306e-05 | 5.1306e-05 | 5.1306e-05 | 0.0 | 0.01 Modify | 0.12958 | 0.12958 | 0.12958 | 0.0 | 21.10 Other | | 0.009555 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 408 ave 408 max 408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 416 ave 416 max 416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 416 Ave neighs/atom = 0.104 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.092154297537, Press = 42.76594873277 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 114 114 114 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.756 | 9.756 | 9.756 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -14461.693 -14461.693 -14591.214 -14591.214 250.56763 250.56763 1.4509637e+08 1.4509637e+08 0.94761253 0.94761253 33000 -14458.711 -14458.711 -14591.173 -14591.173 256.25714 256.25714 1.6844234e+08 1.6844234e+08 0.83863613 0.83863613 Loop time of 0.621094 on 1 procs for 1000 steps with 4000 atoms Performance: 139.109 ns/day, 0.173 hours/ns, 1610.063 timesteps/s, 6.440 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36916 | 0.36916 | 0.36916 | 0.0 | 59.44 Neigh | 0.10867 | 0.10867 | 0.10867 | 0.0 | 17.50 Comm | 0.0043457 | 0.0043457 | 0.0043457 | 0.0 | 0.70 Output | 5.8119e-05 | 5.8119e-05 | 5.8119e-05 | 0.0 | 0.01 Modify | 0.12931 | 0.12931 | 0.12931 | 0.0 | 20.82 Other | | 0.009555 | | | 1.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 399 ave 399 max 399 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 360 ave 360 max 360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 360 Ave neighs/atom = 0.09 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.080708965259, Press = 41.4614015868425 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 119 119 119 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.6 | 10.6 | 10.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -14458.711 -14458.711 -14591.173 -14591.173 256.25714 256.25714 1.6844234e+08 1.6844234e+08 0.83863613 0.83863613 34000 -14462.069 -14462.069 -14591.101 -14591.101 249.62164 249.62164 1.9566326e+08 1.9566326e+08 0.6989588 0.6989588 Loop time of 0.641631 on 1 procs for 1000 steps with 4000 atoms Performance: 134.657 ns/day, 0.178 hours/ns, 1558.529 timesteps/s, 6.234 Matom-step/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36901 | 0.36901 | 0.36901 | 0.0 | 57.51 Neigh | 0.12748 | 0.12748 | 0.12748 | 0.0 | 19.87 Comm | 0.0044653 | 0.0044653 | 0.0044653 | 0.0 | 0.70 Output | 4.9923e-05 | 4.9923e-05 | 4.9923e-05 | 0.0 | 0.01 Modify | 0.1306 | 0.1306 | 0.1306 | 0.0 | 20.35 Other | | 0.01003 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 381 ave 381 max 381 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350 ave 350 max 350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350 Ave neighs/atom = 0.0875 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.088310105919, Press = 40.2320357791924 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 126 126 126 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.9 | 11.9 | 11.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -14462.069 -14462.069 -14591.101 -14591.101 249.62164 249.62164 1.9566326e+08 1.9566326e+08 0.6989588 0.6989588 35000 -14458.626 -14458.626 -14591.062 -14591.062 256.20687 256.20687 2.2728845e+08 2.2728845e+08 0.61939441 0.61939441 Loop time of 0.653345 on 1 procs for 1000 steps with 4000 atoms Performance: 132.243 ns/day, 0.181 hours/ns, 1530.585 timesteps/s, 6.122 Matom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.36247 | 0.36247 | 0.36247 | 0.0 | 55.48 Neigh | 0.14602 | 0.14602 | 0.14602 | 0.0 | 22.35 Comm | 0.0045533 | 0.0045533 | 0.0045533 | 0.0 | 0.70 Output | 5.0715e-05 | 5.0715e-05 | 5.0715e-05 | 0.0 | 0.01 Modify | 0.13031 | 0.13031 | 0.13031 | 0.0 | 19.94 Other | | 0.009953 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 361 ave 361 max 361 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 288 ave 288 max 288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 288 Ave neighs/atom = 0.072 Neighbor list builds = 52 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.091044516615, Press = 39.0716407056797 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.2864 ghost atom cutoff = 9.2864 binsize = 4.6432, bins = 132 132 132 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.14 | 13.14 | 13.14 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -14458.626 -14458.626 -14591.062 -14591.062 256.20687 256.20687 2.2728845e+08 2.2728845e+08 0.61939441 0.61939441 36000 -14461.569 -14461.569 -14591.056 -14591.056 250.5003 250.5003 2.6407583e+08 2.6407583e+08 0.52269185 0.52269185 Loop time of 0.677718 on 1 procs for 1000 steps with 4000 atoms Performance: 127.487 ns/day, 0.188 hours/ns, 1475.540 timesteps/s, 5.902 Matom-step/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.35424 | 0.35424 | 0.35424 | 0.0 | 52.27 Neigh | 0.17764 | 0.17764 | 0.17764 | 0.0 | 26.21 Comm | 0.00473 | 0.00473 | 0.00473 | 0.0 | 0.70 Output | 5.0755e-05 | 5.0755e-05 | 5.0755e-05 | 0.0 | 0.01 Modify | 0.13082 | 0.13082 | 0.13082 | 0.0 | 19.30 Other | | 0.01023 | | | 1.51 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 342 ave 342 max 342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 256 ave 256 max 256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 256 Ave neighs/atom = 0.064 Neighbor list builds = 55 Dangerous builds = 0 if "${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 264075830.894575 A^3 has become larger than 262157257.791855 A^3. Aborting calculation. Total wall time: 0:00:30