# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.630324363708497*${_u_distance} variable latticeconst_converted equal 5.630324363708497*1 lattice diamond ${latticeconst_converted} lattice diamond 5.6303243637085 Lattice spacing in x,y,z = 5.6303244 5.6303244 5.6303244 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (56.303244 56.303244 56.303244) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms using lattice units in orthogonal box = (0 0 0) to (56.303244 56.303244 56.303244) create_atoms CPU = 0.001 seconds variable mass_converted equal 72.64*${_u_mass} variable mass_converted equal 72.64*1 kim interactions Ge #=== BEGIN kim interactions ================================== pair_style kim ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000 WARNING: KIM Model does not provide 'partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1127) pair_coeff * * Ge #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 72.64 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 178484.392749158 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178484.392749158/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 178484.392749158/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 178484.392749158/(1*1*${_u_distance}) variable V0_metal equal 178484.392749158/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 178484.392749158*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 178484.392749158 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_216597146527_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, 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) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -33231.321 -33231.321 -33534.424 -33534.424 293.15 293.15 178484.39 178484.39 1813.8664 1813.8664 1000 -28407.701 -28407.701 -28771.657 -28771.657 352.00474 352.00474 201138.47 201138.47 546.90454 546.90454 Loop time of 40.4552 on 1 procs for 1000 steps with 8000 atoms Performance: 2.136 ns/day, 11.238 hours/ns, 24.719 timesteps/s, 197.749 katom-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 | 39.96 | 39.96 | 39.96 | 0.0 | 98.77 Neigh | 0.18434 | 0.18434 | 0.18434 | 0.0 | 0.46 Comm | 0.027441 | 0.027441 | 0.027441 | 0.0 | 0.07 Output | 0.00013642 | 0.00013642 | 0.00013642 | 0.0 | 0.00 Modify | 0.26077 | 0.26077 | 0.26077 | 0.0 | 0.64 Other | | 0.02303 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514 ave 5514 max 5514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 235040 ave 235040 max 235040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235040 Ave neighs/atom = 29.38 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 351.580294389997, Press = 14.0539586953621 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28407.701 -28407.701 -28771.657 -28771.657 352.00474 352.00474 201138.47 201138.47 546.90454 546.90454 2000 -28156.241 -28156.241 -28510.955 -28510.955 343.06605 343.06605 222382.73 222382.73 -1161.9678 -1161.9678 Loop time of 47.2918 on 1 procs for 1000 steps with 8000 atoms Performance: 1.827 ns/day, 13.137 hours/ns, 21.145 timesteps/s, 169.162 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.818 | 46.818 | 46.818 | 0.0 | 99.00 Neigh | 0.14624 | 0.14624 | 0.14624 | 0.0 | 0.31 Comm | 0.026777 | 0.026777 | 0.026777 | 0.0 | 0.06 Output | 7.0242e-05 | 7.0242e-05 | 7.0242e-05 | 0.0 | 0.00 Modify | 0.27718 | 0.27718 | 0.27718 | 0.0 | 0.59 Other | | 0.02401 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5541 ave 5541 max 5541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 222192 ave 222192 max 222192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 222192 Ave neighs/atom = 27.774 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 350.389254087835, Press = 3.87095854102362 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.323 | 4.323 | 4.323 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -28156.241 -28156.241 -28510.955 -28510.955 343.06605 343.06605 222382.73 222382.73 -1161.9678 -1161.9678 3000 -29086.032 -29086.032 -29440.736 -29440.736 343.05618 343.05618 256530.1 256530.1 63.963557 63.963557 Loop time of 42.5797 on 1 procs for 1000 steps with 8000 atoms Performance: 2.029 ns/day, 11.828 hours/ns, 23.485 timesteps/s, 187.883 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.113 | 42.113 | 42.113 | 0.0 | 98.90 Neigh | 0.17056 | 0.17056 | 0.17056 | 0.0 | 0.40 Comm | 0.024402 | 0.024402 | 0.024402 | 0.0 | 0.06 Output | 6.7497e-05 | 6.7497e-05 | 6.7497e-05 | 0.0 | 0.00 Modify | 0.25163 | 0.25163 | 0.25163 | 0.0 | 0.59 Other | | 0.01994 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5418 ave 5418 max 5418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 197384 ave 197384 max 197384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 197384 Ave neighs/atom = 24.673 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 347.378700337685, Press = 12.1867756837078 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.33 | 4.33 | 4.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -29086.032 -29086.032 -29440.736 -29440.736 343.05618 343.05618 256530.1 256530.1 63.963557 63.963557 4000 -31747.193 -31747.193 -32084.199 -32084.199 325.94016 325.94016 318111.4 318111.4 171.01068 171.01068 Loop time of 34.1424 on 1 procs for 1000 steps with 8000 atoms Performance: 2.531 ns/day, 9.484 hours/ns, 29.289 timesteps/s, 234.313 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.646 | 33.646 | 33.646 | 0.0 | 98.55 Neigh | 0.21203 | 0.21203 | 0.21203 | 0.0 | 0.62 Comm | 0.023931 | 0.023931 | 0.023931 | 0.0 | 0.07 Output | 7.4089e-05 | 7.4089e-05 | 7.4089e-05 | 0.0 | 0.00 Modify | 0.24135 | 0.24135 | 0.24135 | 0.0 | 0.71 Other | | 0.01884 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4938 ave 4938 max 4938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 161710 ave 161710 max 161710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 161710 Ave neighs/atom = 20.21375 Neighbor list builds = 19 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 343.126004605683, Press = 11.3251619702084 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 24 24 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.954 | 3.954 | 3.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -31747.193 -31747.193 -32084.199 -32084.199 325.94016 325.94016 318111.4 318111.4 171.01068 171.01068 5000 -34719.784 -34719.784 -35034.845 -35034.845 304.71524 304.71524 610819.73 610819.73 235.81473 235.81473 Loop time of 18.6802 on 1 procs for 1000 steps with 8000 atoms Performance: 4.625 ns/day, 5.189 hours/ns, 53.533 timesteps/s, 428.261 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.022 | 18.022 | 18.022 | 0.0 | 96.48 Neigh | 0.37573 | 0.37573 | 0.37573 | 0.0 | 2.01 Comm | 0.023719 | 0.023719 | 0.023719 | 0.0 | 0.13 Output | 5.7628e-05 | 5.7628e-05 | 5.7628e-05 | 0.0 | 0.00 Modify | 0.23944 | 0.23944 | 0.23944 | 0.0 | 1.28 Other | | 0.01906 | | | 0.10 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3749 ave 3749 max 3749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 77884 ave 77884 max 77884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 77884 Ave neighs/atom = 9.7355 Neighbor list builds = 40 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 336.76214069089, Press = 32.3359548810966 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 30 30 30 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.635 | 3.635 | 3.635 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -34719.784 -34719.784 -35034.845 -35034.845 304.71524 304.71524 610819.73 610819.73 235.81473 235.81473 6000 -35751.156 -35751.156 -36056.786 -36056.786 295.59317 295.59317 1788933.5 1788933.5 54.339209 54.339209 Loop time of 4.01177 on 1 procs for 1000 steps with 8000 atoms Performance: 21.537 ns/day, 1.114 hours/ns, 249.266 timesteps/s, 1.994 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.3471 | 3.3471 | 3.3471 | 0.0 | 83.43 Neigh | 0.38388 | 0.38388 | 0.38388 | 0.0 | 9.57 Comm | 0.021492 | 0.021492 | 0.021492 | 0.0 | 0.54 Output | 5.322e-05 | 5.322e-05 | 5.322e-05 | 0.0 | 0.00 Modify | 0.23947 | 0.23947 | 0.23947 | 0.0 | 5.97 Other | | 0.01974 | | | 0.49 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2530 ave 2530 max 2530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15106 ave 15106 max 15106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15106 Ave neighs/atom = 1.88825 Neighbor list builds = 75 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 328.436284972878, Press = 55.2974248615957 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 43 43 43 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.883 | 3.883 | 3.883 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -35751.156 -35751.156 -36056.786 -36056.786 295.59317 295.59317 1788933.5 1788933.5 54.339209 54.339209 7000 -35817.146 -35817.146 -36132.061 -36132.061 304.57496 304.57496 3690278.4 3690278.4 20.240186 20.240186 Loop time of 2.63862 on 1 procs for 1000 steps with 8000 atoms Performance: 32.744 ns/day, 0.733 hours/ns, 378.985 timesteps/s, 3.032 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1147 | 2.1147 | 2.1147 | 0.0 | 80.14 Neigh | 0.24802 | 0.24802 | 0.24802 | 0.0 | 9.40 Comm | 0.017121 | 0.017121 | 0.017121 | 0.0 | 0.65 Output | 4.5936e-05 | 4.5936e-05 | 4.5936e-05 | 0.0 | 0.00 Modify | 0.23938 | 0.23938 | 0.23938 | 0.0 | 9.07 Other | | 0.01937 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1958 ave 1958 max 1958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11074 ave 11074 max 11074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11074 Ave neighs/atom = 1.38425 Neighbor list builds = 73 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 322.756480862332, Press = 51.7238062488115 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 55 55 55 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.281 | 4.281 | 4.281 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -35817.146 -35817.146 -36132.061 -36132.061 304.57496 304.57496 3690278.4 3690278.4 20.240186 20.240186 8000 -35836.776 -35836.776 -36130.895 -36130.895 284.46103 284.46103 6728569.2 6728569.2 7.9856794 7.9856794 Loop time of 2.49019 on 1 procs for 1000 steps with 8000 atoms Performance: 34.696 ns/day, 0.692 hours/ns, 401.575 timesteps/s, 3.213 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9902 | 1.9902 | 1.9902 | 0.0 | 79.92 Neigh | 0.22626 | 0.22626 | 0.22626 | 0.0 | 9.09 Comm | 0.015024 | 0.015024 | 0.015024 | 0.0 | 0.60 Output | 4.6337e-05 | 4.6337e-05 | 4.6337e-05 | 0.0 | 0.00 Modify | 0.23929 | 0.23929 | 0.23929 | 0.0 | 9.61 Other | | 0.01937 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1586 ave 1586 max 1586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10284 ave 10284 max 10284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10284 Ave neighs/atom = 1.2855 Neighbor list builds = 74 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 318.585928596324, Press = 46.19272074744 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 67 67 67 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.878 | 4.878 | 4.878 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -35836.776 -35836.776 -36130.895 -36130.895 284.46103 284.46103 6728569.2 6728569.2 7.9856794 7.9856794 9000 -35842.96 -35842.96 -36141.017 -36141.017 288.26966 288.26966 11570110 11570110 4.2646394 4.2646394 Loop time of 2.43041 on 1 procs for 1000 steps with 8000 atoms Performance: 35.550 ns/day, 0.675 hours/ns, 411.453 timesteps/s, 3.292 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9424 | 1.9424 | 1.9424 | 0.0 | 79.92 Neigh | 0.21533 | 0.21533 | 0.21533 | 0.0 | 8.86 Comm | 0.014093 | 0.014093 | 0.014093 | 0.0 | 0.58 Output | 4.9663e-05 | 4.9663e-05 | 4.9663e-05 | 0.0 | 0.00 Modify | 0.23936 | 0.23936 | 0.23936 | 0.0 | 9.85 Other | | 0.01914 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1280 ave 1280 max 1280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9946 ave 9946 max 9946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9946 Ave neighs/atom = 1.24325 Neighbor list builds = 75 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.464497251261, Press = 41.2118006951508 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 80 80 80 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.795 | 5.795 | 5.795 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -35842.96 -35842.96 -36141.017 -36141.017 288.26966 288.26966 11570110 11570110 4.2646394 4.2646394 10000 -35850.359 -35850.359 -36150.276 -36150.276 290.06872 290.06872 18720874 18720874 2.008792 2.008792 Loop time of 2.41568 on 1 procs for 1000 steps with 8000 atoms Performance: 35.766 ns/day, 0.671 hours/ns, 413.962 timesteps/s, 3.312 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9209 | 1.9209 | 1.9209 | 0.0 | 79.52 Neigh | 0.2238 | 0.2238 | 0.2238 | 0.0 | 9.26 Comm | 0.012133 | 0.012133 | 0.012133 | 0.0 | 0.50 Output | 6.0263e-05 | 6.0263e-05 | 6.0263e-05 | 0.0 | 0.00 Modify | 0.23946 | 0.23946 | 0.23946 | 0.0 | 9.91 Other | | 0.01937 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1096 ave 1096 max 1096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9810 ave 9810 max 9810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9810 Ave neighs/atom = 1.22625 Neighbor list builds = 76 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.99646674248, Press = 36.986415396548 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 94 94 94 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.152 | 7.152 | 7.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -35850.359 -35850.359 -36150.276 -36150.276 290.06872 290.06872 18720874 18720874 2.008792 2.008792 11000 -35848.149 -35848.149 -36143.451 -36143.451 285.60572 285.60572 28873679 28873679 1.4859851 1.4859851 Loop time of 2.41748 on 1 procs for 1000 steps with 8000 atoms Performance: 35.740 ns/day, 0.672 hours/ns, 413.653 timesteps/s, 3.309 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9037 | 1.9037 | 1.9037 | 0.0 | 78.75 Neigh | 0.24386 | 0.24386 | 0.24386 | 0.0 | 10.09 Comm | 0.011337 | 0.011337 | 0.011337 | 0.0 | 0.47 Output | 5.3019e-05 | 5.3019e-05 | 5.3019e-05 | 0.0 | 0.00 Modify | 0.23935 | 0.23935 | 0.23935 | 0.0 | 9.90 Other | | 0.0192 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 957 ave 957 max 957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9688 ave 9688 max 9688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9688 Ave neighs/atom = 1.211 Neighbor list builds = 79 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 311.054401261005, Press = 33.4651909760368 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 108 108 108 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -35848.149 -35848.149 -36143.451 -36143.451 285.60572 285.60572 28873679 28873679 1.4859851 1.4859851 12000 -35850.011 -35850.011 -36159.74 -36159.74 299.55826 299.55826 42880174 42880174 0.71070606 0.71070606 Loop time of 2.4454 on 1 procs for 1000 steps with 8000 atoms Performance: 35.332 ns/day, 0.679 hours/ns, 408.931 timesteps/s, 3.271 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8954 | 1.8954 | 1.8954 | 0.0 | 77.51 Neigh | 0.28013 | 0.28013 | 0.28013 | 0.0 | 11.46 Comm | 0.01107 | 0.01107 | 0.01107 | 0.0 | 0.45 Output | 6.4731e-05 | 6.4731e-05 | 6.4731e-05 | 0.0 | 0.00 Modify | 0.23939 | 0.23939 | 0.23939 | 0.0 | 9.79 Other | | 0.01939 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9662 ave 9662 max 9662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9662 Ave neighs/atom = 1.20775 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.455078663388, Press = 30.5194483974982 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 123 123 123 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.45 | 11.45 | 11.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -35850.011 -35850.011 -36159.74 -36159.74 299.55826 299.55826 42880174 42880174 0.71070606 0.71070606 13000 -35865.519 -35865.519 -36164.385 -36164.385 289.05271 289.05271 62029937 62029937 0.23586273 0.23586273 Loop time of 2.50886 on 1 procs for 1000 steps with 8000 atoms Performance: 34.438 ns/day, 0.697 hours/ns, 398.587 timesteps/s, 3.189 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8903 | 1.8903 | 1.8903 | 0.0 | 75.35 Neigh | 0.34843 | 0.34843 | 0.34843 | 0.0 | 13.89 Comm | 0.010868 | 0.010868 | 0.010868 | 0.0 | 0.43 Output | 6.3579e-05 | 6.3579e-05 | 6.3579e-05 | 0.0 | 0.00 Modify | 0.23963 | 0.23963 | 0.23963 | 0.0 | 9.55 Other | | 0.01953 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 742 ave 742 max 742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9626 ave 9626 max 9626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9626 Ave neighs/atom = 1.20325 Neighbor list builds = 86 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 308.087985258599, Press = 28.0338408936819 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 139 139 139 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 14.84 | 14.84 | 14.84 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -35865.519 -35865.519 -36164.385 -36164.385 289.05271 289.05271 62029937 62029937 0.23586273 0.23586273 14000 -35865.282 -35865.282 -36163.837 -36163.837 288.7515 288.7515 87442934 87442934 0.16156151 0.16156151 Loop time of 2.60686 on 1 procs for 1000 steps with 8000 atoms Performance: 33.143 ns/day, 0.724 hours/ns, 383.603 timesteps/s, 3.069 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8872 | 1.8872 | 1.8872 | 0.0 | 72.39 Neigh | 0.44723 | 0.44723 | 0.44723 | 0.0 | 17.16 Comm | 0.010911 | 0.010911 | 0.010911 | 0.0 | 0.42 Output | 6.4751e-05 | 6.4751e-05 | 6.4751e-05 | 0.0 | 0.00 Modify | 0.24109 | 0.24109 | 0.24109 | 0.0 | 9.25 Other | | 0.02041 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 662 ave 662 max 662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9604 ave 9604 max 9604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9604 Ave neighs/atom = 1.2005 Neighbor list builds = 89 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 306.956164548522, Press = 25.9136570906532 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 156 156 156 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 19.37 | 19.37 | 19.37 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -35865.282 -35865.282 -36163.837 -36163.837 288.7515 288.7515 87442934 87442934 0.16156151 0.16156151 15000 -35869.483 -35869.483 -36172.603 -36172.603 293.16643 293.16643 1.2183099e+08 1.2183099e+08 0.21359348 0.21359348 Loop time of 2.87412 on 1 procs for 1000 steps with 8000 atoms Performance: 30.061 ns/day, 0.798 hours/ns, 347.933 timesteps/s, 2.783 Matom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8836 | 1.8836 | 1.8836 | 0.0 | 65.54 Neigh | 0.71477 | 0.71477 | 0.71477 | 0.0 | 24.87 Comm | 0.011252 | 0.011252 | 0.011252 | 0.0 | 0.39 Output | 6.7317e-05 | 6.7317e-05 | 6.7317e-05 | 0.0 | 0.00 Modify | 0.24276 | 0.24276 | 0.24276 | 0.0 | 8.45 Other | | 0.02165 | | | 0.75 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 581 ave 581 max 581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9574 ave 9574 max 9574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9574 Ave neighs/atom = 1.19675 Neighbor list builds = 94 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 305.968060139302, Press = 24.0875421794621 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 174 174 174 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 25.33 | 25.33 | 25.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -35869.483 -35869.483 -36172.603 -36172.603 293.16643 293.16643 1.2183099e+08 1.2183099e+08 0.21359348 0.21359348 16000 -35863.25 -35863.25 -36170.85 -36170.85 297.49899 297.49899 1.705477e+08 1.705477e+08 0.053361593 0.053361593 Loop time of 3.27834 on 1 procs for 1000 steps with 8000 atoms Performance: 26.355 ns/day, 0.911 hours/ns, 305.032 timesteps/s, 2.440 Matom-step/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8824 | 1.8824 | 1.8824 | 0.0 | 57.42 Neigh | 1.1187 | 1.1187 | 1.1187 | 0.0 | 34.13 Comm | 0.011558 | 0.011558 | 0.011558 | 0.0 | 0.35 Output | 6.7918e-05 | 6.7918e-05 | 6.7918e-05 | 0.0 | 0.00 Modify | 0.24334 | 0.24334 | 0.24334 | 0.0 | 7.42 Other | | 0.02221 | | | 0.68 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 523 ave 523 max 523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9544 ave 9544 max 9544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9544 Ave neighs/atom = 1.193 Neighbor list builds = 105 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 305.111121437589, Press = 22.4998505861141 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 195 195 195 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 33.96 | 33.96 | 33.96 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -35863.25 -35863.25 -36170.85 -36170.85 297.49899 297.49899 1.705477e+08 1.705477e+08 0.053361593 0.053361593 17000 -35872.302 -35872.302 -36177.358 -36177.358 295.03879 295.03879 2.3828676e+08 2.3828676e+08 0.10010263 0.10010263 Loop time of 3.63915 on 1 procs for 1000 steps with 8000 atoms Performance: 23.742 ns/day, 1.011 hours/ns, 274.789 timesteps/s, 2.198 Matom-step/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.8768 | 1.8768 | 1.8768 | 0.0 | 51.57 Neigh | 1.484 | 1.484 | 1.484 | 0.0 | 40.78 Comm | 0.011844 | 0.011844 | 0.011844 | 0.0 | 0.33 Output | 6.6344e-05 | 6.6344e-05 | 6.6344e-05 | 0.0 | 0.00 Modify | 0.2435 | 0.2435 | 0.2435 | 0.0 | 6.69 Other | | 0.02287 | | | 0.63 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 466 ave 466 max 466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9526 ave 9526 max 9526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9526 Ave neighs/atom = 1.19075 Neighbor list builds = 113 Dangerous builds = 0 if "${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 238286761.699909 A^3 has become larger than 178484392.749158 A^3. Aborting calculation. Total wall time: 0:03:37