# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 1.0" variable T_up equal "333.15 + 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 -33189.962 -33189.962 -33534.424 -33534.424 333.15 333.15 178484.39 178484.39 2061.3687 2061.3687 1000 -28038.274 -28038.274 -28454.153 -28454.153 402.22283 402.22283 205281.69 205281.69 -1369.1269 -1369.1269 Loop time of 41.2214 on 1 procs for 1000 steps with 8000 atoms Performance: 2.096 ns/day, 11.450 hours/ns, 24.259 timesteps/s, 194.074 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 | 40.709 | 40.709 | 40.709 | 0.0 | 98.76 Neigh | 0.18859 | 0.18859 | 0.18859 | 0.0 | 0.46 Comm | 0.027997 | 0.027997 | 0.027997 | 0.0 | 0.07 Output | 0.00012504 | 0.00012504 | 0.00012504 | 0.0 | 0.00 Modify | 0.26995 | 0.26995 | 0.26995 | 0.0 | 0.65 Other | | 0.02566 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5516 ave 5516 max 5516 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: 232960 ave 232960 max 232960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 232960 Ave neighs/atom = 29.12 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 = ${P}" flag: Temp = 399.961727583529, Press = -2.31485265513763 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28038.274 -28038.274 -28454.153 -28454.153 402.22283 402.22283 205281.69 205281.69 -1369.1269 -1369.1269 2000 -27839.978 -27839.978 -28236.376 -28236.376 383.38151 383.38151 227769.25 227769.25 408.2998 408.2998 Loop time of 46.7894 on 1 procs for 1000 steps with 8000 atoms Performance: 1.847 ns/day, 12.997 hours/ns, 21.372 timesteps/s, 170.979 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.289 | 46.289 | 46.289 | 0.0 | 98.93 Neigh | 0.16665 | 0.16665 | 0.16665 | 0.0 | 0.36 Comm | 0.027597 | 0.027597 | 0.027597 | 0.0 | 0.06 Output | 6.2327e-05 | 6.2327e-05 | 6.2327e-05 | 0.0 | 0.00 Modify | 0.28092 | 0.28092 | 0.28092 | 0.0 | 0.60 Other | | 0.02538 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5500 ave 5500 max 5500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218968 ave 218968 max 218968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218968 Ave neighs/atom = 27.371 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 394.02276489737, Press = 9.04290587699828 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.322 | 4.322 | 4.322 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -27839.978 -27839.978 -28236.376 -28236.376 383.38151 383.38151 227769.25 227769.25 408.2998 408.2998 3000 -29364.987 -29364.987 -29763.851 -29763.851 385.76696 385.76696 267245.04 267245.04 -45.077537 -45.077537 Loop time of 41.4606 on 1 procs for 1000 steps with 8000 atoms Performance: 2.084 ns/day, 11.517 hours/ns, 24.119 timesteps/s, 192.954 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.973 | 40.973 | 40.973 | 0.0 | 98.82 Neigh | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.45 Comm | 0.024604 | 0.024604 | 0.024604 | 0.0 | 0.06 Output | 8.2915e-05 | 8.2915e-05 | 8.2915e-05 | 0.0 | 0.00 Modify | 0.25399 | 0.25399 | 0.25399 | 0.0 | 0.61 Other | | 0.02053 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5149 ave 5149 max 5149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 191594 ave 191594 max 191594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 191594 Ave neighs/atom = 23.94925 Neighbor list builds = 17 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 390.7940806939, Press = 5.46301913338256 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.947 | 3.947 | 3.947 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -29364.987 -29364.987 -29763.851 -29763.851 385.76696 385.76696 267245.04 267245.04 -45.077537 -45.077537 4000 -32565.382 -32565.382 -32946.645 -32946.645 368.74363 368.74363 376463.96 376463.96 -189.62474 -189.62474 Loop time of 30.0073 on 1 procs for 1000 steps with 8000 atoms Performance: 2.879 ns/day, 8.335 hours/ns, 33.325 timesteps/s, 266.602 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.435 | 29.435 | 29.435 | 0.0 | 98.09 Neigh | 0.28539 | 0.28539 | 0.28539 | 0.0 | 0.95 Comm | 0.024288 | 0.024288 | 0.024288 | 0.0 | 0.08 Output | 7.8277e-05 | 7.8277e-05 | 7.8277e-05 | 0.0 | 0.00 Modify | 0.24336 | 0.24336 | 0.24336 | 0.0 | 0.81 Other | | 0.01943 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4550 ave 4550 max 4550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134382 ave 134382 max 134382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134382 Ave neighs/atom = 16.79775 Neighbor list builds = 26 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 385.800171447971, Press = 9.80139572859493 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 26 26 26 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.972 | 3.972 | 3.972 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -32565.382 -32565.382 -32946.645 -32946.645 368.74363 368.74363 376463.96 376463.96 -189.62474 -189.62474 5000 -35338.334 -35338.334 -35671.438 -35671.438 322.16572 322.16572 1080343.4 1080343.4 168.90243 168.90243 Loop time of 9.42605 on 1 procs for 1000 steps with 8000 atoms Performance: 9.166 ns/day, 2.618 hours/ns, 106.089 timesteps/s, 848.711 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6931 | 8.6931 | 8.6931 | 0.0 | 92.22 Neigh | 0.44784 | 0.44784 | 0.44784 | 0.0 | 4.75 Comm | 0.024319 | 0.024319 | 0.024319 | 0.0 | 0.26 Output | 6.1134e-05 | 6.1134e-05 | 6.1134e-05 | 0.0 | 0.00 Modify | 0.24078 | 0.24078 | 0.24078 | 0.0 | 2.55 Other | | 0.01996 | | | 0.21 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3063 ave 3063 max 3063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 31402 ave 31402 max 31402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 31402 Ave neighs/atom = 3.92525 Neighbor list builds = 62 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 375.336770213958, Press = 60.3845920009977 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 36 36 36 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.729 | 3.729 | 3.729 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -35338.334 -35338.334 -35671.438 -35671.438 322.16572 322.16572 1080343.4 1080343.4 168.90243 168.90243 6000 -35479.997 -35479.997 -35827.369 -35827.369 335.96476 335.96476 2515283 2515283 50.048419 50.048419 Loop time of 2.99411 on 1 procs for 1000 steps with 8000 atoms Performance: 28.857 ns/day, 0.832 hours/ns, 333.989 timesteps/s, 2.672 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4225 | 2.4225 | 2.4225 | 0.0 | 80.91 Neigh | 0.28857 | 0.28857 | 0.28857 | 0.0 | 9.64 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 0.67 Output | 5.1517e-05 | 5.1517e-05 | 5.1517e-05 | 0.0 | 0.00 Modify | 0.24324 | 0.24324 | 0.24324 | 0.0 | 8.12 Other | | 0.01979 | | | 0.66 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2259 ave 2259 max 2259 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12616 ave 12616 max 12616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12616 Ave neighs/atom = 1.577 Neighbor list builds = 72 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 367.173230377613, Press = 63.5010645847531 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 48 48 48 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.028 | 4.028 | 4.028 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -35479.997 -35479.997 -35827.369 -35827.369 335.96476 335.96476 2515283 2515283 50.048419 50.048419 7000 -35487.621 -35487.621 -35841.251 -35841.251 342.01716 342.01716 4840625.1 4840625.1 13.869127 13.869127 Loop time of 2.58678 on 1 procs for 1000 steps with 8000 atoms Performance: 33.401 ns/day, 0.719 hours/ns, 386.582 timesteps/s, 3.093 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0761 | 2.0761 | 2.0761 | 0.0 | 80.26 Neigh | 0.22994 | 0.22994 | 0.22994 | 0.0 | 8.89 Comm | 0.016661 | 0.016661 | 0.016661 | 0.0 | 0.64 Output | 4.9844e-05 | 4.9844e-05 | 4.9844e-05 | 0.0 | 0.00 Modify | 0.24457 | 0.24457 | 0.24457 | 0.0 | 9.45 Other | | 0.01945 | | | 0.75 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1765 ave 1765 max 1765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10902 ave 10902 max 10902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10902 Ave neighs/atom = 1.36275 Neighbor list builds = 72 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 361.662401699651, Press = 56.9364986777178 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 60 60 60 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.503 | 4.503 | 4.503 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -35487.621 -35487.621 -35841.251 -35841.251 342.01716 342.01716 4840625.1 4840625.1 13.869127 13.869127 8000 -35522.836 -35522.836 -35865.407 -35865.407 331.32108 331.32108 8450273.5 8450273.5 7.5976414 7.5976414 Loop time of 2.49542 on 1 procs for 1000 steps with 8000 atoms Performance: 34.623 ns/day, 0.693 hours/ns, 400.735 timesteps/s, 3.206 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0023 | 2.0023 | 2.0023 | 0.0 | 80.24 Neigh | 0.21464 | 0.21464 | 0.21464 | 0.0 | 8.60 Comm | 0.014639 | 0.014639 | 0.014639 | 0.0 | 0.59 Output | 4.9653e-05 | 4.9653e-05 | 4.9653e-05 | 0.0 | 0.00 Modify | 0.24444 | 0.24444 | 0.24444 | 0.0 | 9.80 Other | | 0.01939 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1467 ave 1467 max 1467 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10302 ave 10302 max 10302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10302 Ave neighs/atom = 1.28775 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 357.738151375367, Press = 50.2687011991032 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 72 72 72 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.195 | 5.195 | 5.195 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -35522.836 -35522.836 -35865.407 -35865.407 331.32108 331.32108 8450273.5 8450273.5 7.5976414 7.5976414 9000 -35532.542 -35532.542 -35872.778 -35872.778 329.06355 329.06355 13984250 13984250 3.9744756 3.9744756 Loop time of 2.4528 on 1 procs for 1000 steps with 8000 atoms Performance: 35.225 ns/day, 0.681 hours/ns, 407.697 timesteps/s, 3.262 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9651 | 1.9651 | 1.9651 | 0.0 | 80.12 Neigh | 0.20954 | 0.20954 | 0.20954 | 0.0 | 8.54 Comm | 0.013824 | 0.013824 | 0.013824 | 0.0 | 0.56 Output | 4.8491e-05 | 4.8491e-05 | 4.8491e-05 | 0.0 | 0.00 Modify | 0.24467 | 0.24467 | 0.24467 | 0.0 | 9.98 Other | | 0.01958 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1239 ave 1239 max 1239 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9988 ave 9988 max 9988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9988 Ave neighs/atom = 1.2485 Neighbor list builds = 78 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.733773434237, Press = 44.6380507449879 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 85 85 85 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.233 | 6.233 | 6.233 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -35532.542 -35532.542 -35872.778 -35872.778 329.06355 329.06355 13984250 13984250 3.9744756 3.9744756 10000 -35523.55 -35523.55 -35879.931 -35879.931 344.67851 344.67851 22657826 22657826 2.177725 2.177725 Loop time of 2.46156 on 1 procs for 1000 steps with 8000 atoms Performance: 35.100 ns/day, 0.684 hours/ns, 406.247 timesteps/s, 3.250 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9447 | 1.9447 | 1.9447 | 0.0 | 79.00 Neigh | 0.23926 | 0.23926 | 0.23926 | 0.0 | 9.72 Comm | 0.013134 | 0.013134 | 0.013134 | 0.0 | 0.53 Output | 5.2879e-05 | 5.2879e-05 | 5.2879e-05 | 0.0 | 0.00 Modify | 0.24477 | 0.24477 | 0.24477 | 0.0 | 9.94 Other | | 0.01963 | | | 0.80 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1069 ave 1069 max 1069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9830 ave 9830 max 9830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9830 Ave neighs/atom = 1.22875 Neighbor list builds = 85 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 352.390419107461, Press = 40.016025923938 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 100 100 100 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.866 | 7.866 | 7.866 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -35523.55 -35523.55 -35879.931 -35879.931 344.67851 344.67851 22657826 22657826 2.177725 2.177725 11000 -35527.848 -35527.848 -35875.838 -35875.838 336.56312 336.56312 35327933 35327933 0.90842032 0.90842032 Loop time of 2.48003 on 1 procs for 1000 steps with 8000 atoms Performance: 34.838 ns/day, 0.689 hours/ns, 403.221 timesteps/s, 3.226 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9382 | 1.9382 | 1.9382 | 0.0 | 78.15 Neigh | 0.26503 | 0.26503 | 0.26503 | 0.0 | 10.69 Comm | 0.012575 | 0.012575 | 0.012575 | 0.0 | 0.51 Output | 5.7278e-05 | 5.7278e-05 | 5.7278e-05 | 0.0 | 0.00 Modify | 0.2447 | 0.2447 | 0.2447 | 0.0 | 9.87 Other | | 0.01949 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 923 ave 923 max 923 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9756 ave 9756 max 9756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9756 Ave neighs/atom = 1.2195 Neighbor list builds = 85 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 350.478373340235, Press = 36.1894742978431 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 116 116 116 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.21 | 10.21 | 10.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -35527.848 -35527.848 -35875.838 -35875.838 336.56312 336.56312 35327933 35327933 0.90842032 0.90842032 12000 -35534.985 -35534.985 -35882.326 -35882.326 335.93588 335.93588 53067908 53067908 0.8292614 0.8292614 Loop time of 2.51752 on 1 procs for 1000 steps with 8000 atoms Performance: 34.319 ns/day, 0.699 hours/ns, 397.216 timesteps/s, 3.178 Matom-step/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9266 | 1.9266 | 1.9266 | 0.0 | 76.53 Neigh | 0.31451 | 0.31451 | 0.31451 | 0.0 | 12.49 Comm | 0.011857 | 0.011857 | 0.011857 | 0.0 | 0.47 Output | 5.9051e-05 | 5.9051e-05 | 5.9051e-05 | 0.0 | 0.00 Modify | 0.24481 | 0.24481 | 0.24481 | 0.0 | 9.72 Other | | 0.01968 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 806 ave 806 max 806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9686 ave 9686 max 9686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9686 Ave neighs/atom = 1.21075 Neighbor list builds = 89 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 348.90429673641, Press = 32.996302850604 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 132 132 132 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 13.26 | 13.26 | 13.26 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -35534.985 -35534.985 -35882.326 -35882.326 335.93588 335.93588 53067908 53067908 0.8292614 0.8292614 13000 -35536.453 -35536.453 -35880.646 -35880.646 332.89094 332.89094 78132152 78132152 0.38270033 0.38270033 Loop time of 2.62598 on 1 procs for 1000 steps with 8000 atoms Performance: 32.902 ns/day, 0.729 hours/ns, 380.810 timesteps/s, 3.046 Matom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9272 | 1.9272 | 1.9272 | 0.0 | 73.39 Neigh | 0.42053 | 0.42053 | 0.42053 | 0.0 | 16.01 Comm | 0.012327 | 0.012327 | 0.012327 | 0.0 | 0.47 Output | 6.2868e-05 | 6.2868e-05 | 6.2868e-05 | 0.0 | 0.00 Modify | 0.24554 | 0.24554 | 0.24554 | 0.0 | 9.35 Other | | 0.02033 | | | 0.77 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9672 ave 9672 max 9672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9672 Ave neighs/atom = 1.209 Neighbor list builds = 95 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 347.599890056631, Press = 30.3054009263035 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 150 150 150 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 17.65 | 17.65 | 17.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -35536.453 -35536.453 -35880.646 -35880.646 332.89094 332.89094 78132152 78132152 0.38270033 0.38270033 14000 -35529.531 -35529.531 -35871.644 -35871.644 330.8786 330.8786 1.1153904e+08 1.1153904e+08 0.00252987 0.00252987 Loop time of 2.85225 on 1 procs for 1000 steps with 8000 atoms Performance: 30.292 ns/day, 0.792 hours/ns, 350.600 timesteps/s, 2.805 Matom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9238 | 1.9238 | 1.9238 | 0.0 | 67.45 Neigh | 0.64709 | 0.64709 | 0.64709 | 0.0 | 22.69 Comm | 0.012277 | 0.012277 | 0.012277 | 0.0 | 0.43 Output | 6.5032e-05 | 6.5032e-05 | 6.5032e-05 | 0.0 | 0.00 Modify | 0.24744 | 0.24744 | 0.24744 | 0.0 | 8.68 Other | | 0.02163 | | | 0.76 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 614 ave 614 max 614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9662 ave 9662 max 9662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9662 Ave neighs/atom = 1.20775 Neighbor list builds = 98 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 346.473501102987, Press = 28.0109826257477 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 169 169 169 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 23.54 | 23.54 | 23.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -35529.531 -35529.531 -35871.644 -35871.644 330.8786 330.8786 1.1153904e+08 1.1153904e+08 0.00252987 0.00252987 15000 -35539.396 -35539.396 -35886.528 -35886.528 335.73282 335.73282 1.5471007e+08 1.5471007e+08 0.1594434 0.1594434 Loop time of 3.16108 on 1 procs for 1000 steps with 8000 atoms Performance: 27.332 ns/day, 0.878 hours/ns, 316.348 timesteps/s, 2.531 Matom-step/s 98.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9237 | 1.9237 | 1.9237 | 0.0 | 60.86 Neigh | 0.95526 | 0.95526 | 0.95526 | 0.0 | 30.22 Comm | 0.012007 | 0.012007 | 0.012007 | 0.0 | 0.38 Output | 6.3669e-05 | 6.3669e-05 | 6.3669e-05 | 0.0 | 0.00 Modify | 0.24802 | 0.24802 | 0.24802 | 0.0 | 7.85 Other | | 0.02201 | | | 0.70 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 547 ave 547 max 547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9658 ave 9658 max 9658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9658 Ave neighs/atom = 1.20725 Neighbor list builds = 100 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 345.552153614219, Press = 26.0346336341013 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 189 189 189 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 31.3 | 31.3 | 31.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -35539.396 -35539.396 -35886.528 -35886.528 335.73282 335.73282 1.5471007e+08 1.5471007e+08 0.1594434 0.1594434 16000 -35536.424 -35536.424 -35879.953 -35879.953 332.24863 332.24863 2.1055333e+08 2.1055333e+08 0.070324698 0.070324698 Loop time of 3.43697 on 1 procs for 1000 steps with 8000 atoms Performance: 25.138 ns/day, 0.955 hours/ns, 290.954 timesteps/s, 2.328 Matom-step/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9264 | 1.9264 | 1.9264 | 0.0 | 56.05 Neigh | 1.2282 | 1.2282 | 1.2282 | 0.0 | 35.74 Comm | 0.011678 | 0.011678 | 0.011678 | 0.0 | 0.34 Output | 6.4251e-05 | 6.4251e-05 | 6.4251e-05 | 0.0 | 0.00 Modify | 0.24815 | 0.24815 | 0.24815 | 0.0 | 7.22 Other | | 0.0225 | | | 0.65 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 491 ave 491 max 491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9660 ave 9660 max 9660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9660 Ave neighs/atom = 1.2075 Neighbor list builds = 104 Dangerous builds = 0 if "${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 210553333.865065 A^3 has become larger than 178484392.749158 A^3. Aborting calculation. Total wall time: 0:03:19