# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 1.0" variable T_up equal "273.15 + 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 -33252 -33252 -33534.424 -33534.424 273.15 273.15 178484.39 178484.39 1690.1153 1690.1153 1000 -28688.118 -28688.118 -29027.942 -29027.942 328.66542 328.66542 200176.93 200176.93 -320.67671 -320.67671 Loop time of 39.5521 on 1 procs for 1000 steps with 8000 atoms Performance: 2.184 ns/day, 10.987 hours/ns, 25.283 timesteps/s, 202.265 katom-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 | 39.083 | 39.083 | 39.083 | 0.0 | 98.81 Neigh | 0.16059 | 0.16059 | 0.16059 | 0.0 | 0.41 Comm | 0.026866 | 0.026866 | 0.026866 | 0.0 | 0.07 Output | 0.00011321 | 0.00011321 | 0.00011321 | 0.0 | 0.00 Modify | 0.2592 | 0.2592 | 0.2592 | 0.0 | 0.66 Other | | 0.02242 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5481 ave 5481 max 5481 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: 235664 ave 235664 max 235664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 235664 Ave neighs/atom = 29.458 Neighbor list builds = 14 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 = ${P}" flag: Temp = 328.843226985441, Press = -2.27790734732416 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28688.118 -28688.118 -29027.942 -29027.942 328.66542 328.66542 200176.93 200176.93 -320.67671 -320.67671 2000 -27966.353 -27966.353 -28301.058 -28301.058 323.7145 323.7145 218949.5 218949.5 -381.30375 -381.30375 Loop time of 47.4873 on 1 procs for 1000 steps with 8000 atoms Performance: 1.819 ns/day, 13.191 hours/ns, 21.058 timesteps/s, 168.466 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.013 | 47.013 | 47.013 | 0.0 | 99.00 Neigh | 0.15235 | 0.15235 | 0.15235 | 0.0 | 0.32 Comm | 0.025774 | 0.025774 | 0.025774 | 0.0 | 0.05 Output | 8.4779e-05 | 8.4779e-05 | 8.4779e-05 | 0.0 | 0.00 Modify | 0.27323 | 0.27323 | 0.27323 | 0.0 | 0.58 Other | | 0.02259 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5414 ave 5414 max 5414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226032 ave 226032 max 226032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226032 Ave neighs/atom = 28.254 Neighbor list builds = 13 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 327.708565297352, Press = 4.99593856577837 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.322 | 4.322 | 4.322 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -27966.353 -27966.353 -28301.058 -28301.058 323.7145 323.7145 218949.5 218949.5 -381.30375 -381.30375 3000 -28970.62 -28970.62 -29307.626 -29307.626 325.93939 325.93939 244410.11 244410.11 38.505849 38.505849 Loop time of 43.6417 on 1 procs for 1000 steps with 8000 atoms Performance: 1.980 ns/day, 12.123 hours/ns, 22.914 timesteps/s, 183.311 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.18 | 43.18 | 43.18 | 0.0 | 98.94 Neigh | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.37 Comm | 0.024844 | 0.024844 | 0.024844 | 0.0 | 0.06 Output | 7.5712e-05 | 7.5712e-05 | 7.5712e-05 | 0.0 | 0.00 Modify | 0.25448 | 0.25448 | 0.25448 | 0.0 | 0.58 Other | | 0.02052 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5177 ave 5177 max 5177 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206790 ave 206790 max 206790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206790 Ave neighs/atom = 25.84875 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 323.960050938818, Press = -1.00851887269294 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.32 | 4.32 | 4.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -28970.62 -28970.62 -29307.626 -29307.626 325.93939 325.93939 244410.11 244410.11 38.505849 38.505849 4000 -31058.355 -31058.355 -31382.484 -31382.484 313.48554 313.48554 300228.61 300228.61 -457.76359 -457.76359 Loop time of 36.7417 on 1 procs for 1000 steps with 8000 atoms Performance: 2.352 ns/day, 10.206 hours/ns, 27.217 timesteps/s, 217.737 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.25 | 36.25 | 36.25 | 0.0 | 98.66 Neigh | 0.20689 | 0.20689 | 0.20689 | 0.0 | 0.56 Comm | 0.022656 | 0.022656 | 0.022656 | 0.0 | 0.06 Output | 9.4076e-05 | 9.4076e-05 | 9.4076e-05 | 0.0 | 0.00 Modify | 0.24297 | 0.24297 | 0.24297 | 0.0 | 0.66 Other | | 0.01867 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4733 ave 4733 max 4733 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 170882 ave 170882 max 170882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 170882 Ave neighs/atom = 21.36025 Neighbor list builds = 18 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 321.88970697271, Press = 0.289994569400882 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 24 24 24 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.953 | 3.953 | 3.953 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -31058.355 -31058.355 -31382.484 -31382.484 313.48554 313.48554 300228.61 300228.61 -457.76359 -457.76359 5000 -34126.339 -34126.339 -34421.067 -34421.067 285.05003 285.05003 510843.34 510843.34 241.7394 241.7394 Loop time of 21.8702 on 1 procs for 1000 steps with 8000 atoms Performance: 3.951 ns/day, 6.075 hours/ns, 45.724 timesteps/s, 365.794 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.263 | 21.263 | 21.263 | 0.0 | 97.22 Neigh | 0.32546 | 0.32546 | 0.32546 | 0.0 | 1.49 Comm | 0.021933 | 0.021933 | 0.021933 | 0.0 | 0.10 Output | 6.417e-05 | 6.417e-05 | 6.417e-05 | 0.0 | 0.00 Modify | 0.24096 | 0.24096 | 0.24096 | 0.0 | 1.10 Other | | 0.01853 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3837 ave 3837 max 3837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 97504 ave 97504 max 97504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 97504 Ave neighs/atom = 12.188 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 317.404003066736, Press = 14.3038146027557 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 29 29 29 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.621 | 3.621 | 3.621 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -34126.339 -34126.339 -34421.067 -34421.067 285.05003 285.05003 510843.34 510843.34 241.7394 241.7394 6000 -35499.011 -35499.011 -35783.465 -35783.465 275.11379 275.11379 1467834.7 1467834.7 64.158786 64.158786 Loop time of 4.96912 on 1 procs for 1000 steps with 8000 atoms Performance: 17.387 ns/day, 1.380 hours/ns, 201.243 timesteps/s, 1.610 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3112 | 4.3112 | 4.3112 | 0.0 | 86.76 Neigh | 0.37668 | 0.37668 | 0.37668 | 0.0 | 7.58 Comm | 0.020945 | 0.020945 | 0.020945 | 0.0 | 0.42 Output | 5.1948e-05 | 5.1948e-05 | 5.1948e-05 | 0.0 | 0.00 Modify | 0.24083 | 0.24083 | 0.24083 | 0.0 | 4.85 Other | | 0.0194 | | | 0.39 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2581 ave 2581 max 2581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 19180 ave 19180 max 19180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 19180 Ave neighs/atom = 2.3975 Neighbor list builds = 67 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 309.1481763209, Press = 40.1848900741648 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 40 40 40 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.81 | 3.81 | 3.81 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -35499.011 -35499.011 -35783.465 -35783.465 275.11379 275.11379 1467834.7 1467834.7 64.158786 64.158786 7000 -35539.349 -35539.349 -35824.857 -35824.857 276.1328 276.1328 3085506.1 3085506.1 28.56366 28.56366 Loop time of 2.80573 on 1 procs for 1000 steps with 8000 atoms Performance: 30.794 ns/day, 0.779 hours/ns, 356.413 timesteps/s, 2.851 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2805 | 2.2805 | 2.2805 | 0.0 | 81.28 Neigh | 0.24896 | 0.24896 | 0.24896 | 0.0 | 8.87 Comm | 0.016631 | 0.016631 | 0.016631 | 0.0 | 0.59 Output | 4.9623e-05 | 4.9623e-05 | 4.9623e-05 | 0.0 | 0.00 Modify | 0.24062 | 0.24062 | 0.24062 | 0.0 | 8.58 Other | | 0.01902 | | | 0.68 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1958 ave 1958 max 1958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11812 ave 11812 max 11812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11812 Ave neighs/atom = 1.4765 Neighbor list builds = 66 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 303.329774083375, Press = 39.8351830837187 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 52 52 52 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.164 | 4.164 | 4.164 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -35539.349 -35539.349 -35824.857 -35824.857 276.1328 276.1328 3085506.1 3085506.1 28.56366 28.56366 8000 -35553.714 -35553.714 -35842.258 -35842.258 279.06905 279.06905 5966916.2 5966916.2 10.852105 10.852105 Loop time of 2.62879 on 1 procs for 1000 steps with 8000 atoms Performance: 32.867 ns/day, 0.730 hours/ns, 380.402 timesteps/s, 3.043 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1223 | 2.1223 | 2.1223 | 0.0 | 80.73 Neigh | 0.23166 | 0.23166 | 0.23166 | 0.0 | 8.81 Comm | 0.014794 | 0.014794 | 0.014794 | 0.0 | 0.56 Output | 4.5635e-05 | 4.5635e-05 | 4.5635e-05 | 0.0 | 0.00 Modify | 0.24076 | 0.24076 | 0.24076 | 0.0 | 9.16 Other | | 0.01923 | | | 0.73 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1556 ave 1556 max 1556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10722 ave 10722 max 10722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10722 Ave neighs/atom = 1.34025 Neighbor list builds = 74 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 299.152842271927, Press = 36.3969084982928 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 64 64 64 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.707 | 4.707 | 4.707 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -35553.714 -35553.714 -35842.258 -35842.258 279.06905 279.06905 5966916.2 5966916.2 10.852105 10.852105 9000 -35558.91 -35558.91 -35836.812 -35836.812 268.77652 268.77652 10751881 10751881 3.3696016 3.3696016 Loop time of 2.5576 on 1 procs for 1000 steps with 8000 atoms Performance: 33.782 ns/day, 0.710 hours/ns, 390.991 timesteps/s, 3.128 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0678 | 2.0678 | 2.0678 | 0.0 | 80.85 Neigh | 0.21665 | 0.21665 | 0.21665 | 0.0 | 8.47 Comm | 0.013159 | 0.013159 | 0.013159 | 0.0 | 0.51 Output | 6.412e-05 | 6.412e-05 | 6.412e-05 | 0.0 | 0.00 Modify | 0.24077 | 0.24077 | 0.24077 | 0.0 | 9.41 Other | | 0.01918 | | | 0.75 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1269 ave 1269 max 1269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10306 ave 10306 max 10306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10306 Ave neighs/atom = 1.28825 Neighbor list builds = 77 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 295.922797164761, Press = 32.7464255861456 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 78 78 78 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.633 | 5.633 | 5.633 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -35558.91 -35558.91 -35836.812 -35836.812 268.77652 268.77652 10751881 10751881 3.3696016 3.3696016 10000 -35575.537 -35575.537 -35848.901 -35848.901 264.3884 264.3884 17969474 17969474 1.5738416 1.5738416 Loop time of 2.53962 on 1 procs for 1000 steps with 8000 atoms Performance: 34.021 ns/day, 0.705 hours/ns, 393.760 timesteps/s, 3.150 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0437 | 2.0437 | 2.0437 | 0.0 | 80.47 Neigh | 0.22394 | 0.22394 | 0.22394 | 0.0 | 8.82 Comm | 0.012177 | 0.012177 | 0.012177 | 0.0 | 0.48 Output | 5.5484e-05 | 5.5484e-05 | 5.5484e-05 | 0.0 | 0.00 Modify | 0.24058 | 0.24058 | 0.24058 | 0.0 | 9.47 Other | | 0.01911 | | | 0.75 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1077 ave 1077 max 1077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10112 ave 10112 max 10112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10112 Ave neighs/atom = 1.264 Neighbor list builds = 78 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.437444632324, Press = 29.4814984048462 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 92 92 92 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 6.932 | 6.932 | 6.932 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -35575.537 -35575.537 -35848.901 -35848.901 264.3884 264.3884 17969474 17969474 1.5738416 1.5738416 11000 -35575.087 -35575.087 -35857.947 -35857.947 273.57199 273.57199 28844488 28844488 0.7253626 0.7253626 Loop time of 2.54255 on 1 procs for 1000 steps with 8000 atoms Performance: 33.982 ns/day, 0.706 hours/ns, 393.305 timesteps/s, 3.146 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0202 | 2.0202 | 2.0202 | 0.0 | 79.46 Neigh | 0.25101 | 0.25101 | 0.25101 | 0.0 | 9.87 Comm | 0.011409 | 0.011409 | 0.011409 | 0.0 | 0.45 Output | 5.6847e-05 | 5.6847e-05 | 5.6847e-05 | 0.0 | 0.00 Modify | 0.24065 | 0.24065 | 0.24065 | 0.0 | 9.46 Other | | 0.01921 | | | 0.76 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 918 ave 918 max 918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9976 ave 9976 max 9976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9976 Ave neighs/atom = 1.247 Neighbor list builds = 82 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.439474962201, Press = 26.7186902039554 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 108 108 108 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.954 | 8.954 | 8.954 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -35575.087 -35575.087 -35857.947 -35857.947 273.57199 273.57199 28844488 28844488 0.7253626 0.7253626 12000 -35579.624 -35579.624 -35866.739 -35866.739 277.68695 277.68695 43732059 43732059 0.74129884 0.74129884 Loop time of 2.58526 on 1 procs for 1000 steps with 8000 atoms Performance: 33.420 ns/day, 0.718 hours/ns, 386.809 timesteps/s, 3.094 Matom-step/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0119 | 2.0119 | 2.0119 | 0.0 | 77.82 Neigh | 0.30246 | 0.30246 | 0.30246 | 0.0 | 11.70 Comm | 0.010806 | 0.010806 | 0.010806 | 0.0 | 0.42 Output | 6.7256e-05 | 6.7256e-05 | 6.7256e-05 | 0.0 | 0.00 Modify | 0.2407 | 0.2407 | 0.2407 | 0.0 | 9.31 Other | | 0.0193 | | | 0.75 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 782 ave 782 max 782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9928 ave 9928 max 9928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9928 Ave neighs/atom = 1.241 Neighbor list builds = 84 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 289.800549460389, Press = 24.3820467312324 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 124 124 124 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 11.64 | 11.64 | 11.64 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -35579.624 -35579.624 -35866.739 -35866.739 277.68695 277.68695 43732059 43732059 0.74129884 0.74129884 13000 -35584.063 -35584.063 -35869.828 -35869.828 276.3812 276.3812 64628300 64628300 0.39989755 0.39989755 Loop time of 2.64361 on 1 procs for 1000 steps with 8000 atoms Performance: 32.683 ns/day, 0.734 hours/ns, 378.270 timesteps/s, 3.026 Matom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0068 | 2.0068 | 2.0068 | 0.0 | 75.91 Neigh | 0.36156 | 0.36156 | 0.36156 | 0.0 | 13.68 Comm | 0.014471 | 0.014471 | 0.014471 | 0.0 | 0.55 Output | 6.8428e-05 | 6.8428e-05 | 6.8428e-05 | 0.0 | 0.00 Modify | 0.24103 | 0.24103 | 0.24103 | 0.0 | 9.12 Other | | 0.01965 | | | 0.74 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 697 ave 697 max 697 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9896 ave 9896 max 9896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9896 Ave neighs/atom = 1.237 Neighbor list builds = 88 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 288.422156677445, Press = 22.4038477934283 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 141 141 141 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.32 | 15.32 | 15.32 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -35584.063 -35584.063 -35869.828 -35869.828 276.3812 276.3812 64628300 64628300 0.39989755 0.39989755 14000 -35587.241 -35587.241 -35870.966 -35870.966 274.4078 274.4078 92598415 92598415 0.11779294 0.11779294 Loop time of 2.75823 on 1 procs for 1000 steps with 8000 atoms Performance: 31.324 ns/day, 0.766 hours/ns, 362.551 timesteps/s, 2.900 Matom-step/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9944 | 1.9944 | 1.9944 | 0.0 | 72.31 Neigh | 0.48988 | 0.48988 | 0.48988 | 0.0 | 17.76 Comm | 0.010849 | 0.010849 | 0.010849 | 0.0 | 0.39 Output | 6.901e-05 | 6.901e-05 | 6.901e-05 | 0.0 | 0.00 Modify | 0.24255 | 0.24255 | 0.24255 | 0.0 | 8.79 Other | | 0.02053 | | | 0.74 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 631 ave 631 max 631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9868 ave 9868 max 9868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9868 Ave neighs/atom = 1.2335 Neighbor list builds = 90 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 287.248321348342, Press = 20.7129470370471 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 159 159 159 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.27 | 20.27 | 20.27 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -35587.241 -35587.241 -35870.966 -35870.966 274.4078 274.4078 92598415 92598415 0.11779294 0.11779294 15000 -35588.322 -35588.322 -35873.414 -35873.414 275.72962 275.72962 1.2908641e+08 1.2908641e+08 0.09117662 0.09117662 Loop time of 3.03913 on 1 procs for 1000 steps with 8000 atoms Performance: 28.429 ns/day, 0.844 hours/ns, 329.042 timesteps/s, 2.632 Matom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9972 | 1.9972 | 1.9972 | 0.0 | 65.72 Neigh | 0.76567 | 0.76567 | 0.76567 | 0.0 | 25.19 Comm | 0.010899 | 0.010899 | 0.010899 | 0.0 | 0.36 Output | 6.7346e-05 | 6.7346e-05 | 6.7346e-05 | 0.0 | 0.00 Modify | 0.24396 | 0.24396 | 0.24396 | 0.0 | 8.03 Other | | 0.02135 | | | 0.70 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 575 ave 575 max 575 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9854 ave 9854 max 9854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9854 Ave neighs/atom = 1.23175 Neighbor list builds = 92 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 286.239273654149, Press = 19.2543165823774 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 178 178 178 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 26.83 | 26.83 | 26.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -35588.322 -35588.322 -35873.414 -35873.414 275.72962 275.72962 1.2908641e+08 1.2908641e+08 0.09117662 0.09117662 16000 -35590.974 -35590.974 -35872.469 -35872.469 272.25179 272.25179 1.7543556e+08 1.7543556e+08 0.042714376 0.042714376 Loop time of 3.28289 on 1 procs for 1000 steps with 8000 atoms Performance: 26.318 ns/day, 0.912 hours/ns, 304.609 timesteps/s, 2.437 Matom-step/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9974 | 1.9974 | 1.9974 | 0.0 | 60.84 Neigh | 1.0089 | 1.0089 | 1.0089 | 0.0 | 30.73 Comm | 0.010711 | 0.010711 | 0.010711 | 0.0 | 0.33 Output | 6.9e-05 | 6.9e-05 | 6.9e-05 | 0.0 | 0.00 Modify | 0.24424 | 0.24424 | 0.24424 | 0.0 | 7.44 Other | | 0.0215 | | | 0.66 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 531 ave 531 max 531 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9842 ave 9842 max 9842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9842 Ave neighs/atom = 1.23025 Neighbor list builds = 94 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 285.36036856421, Press = 17.9848899975775 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 197 197 197 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 34.89 | 34.89 | 34.89 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -35590.974 -35590.974 -35872.469 -35872.469 272.25179 272.25179 1.7543556e+08 1.7543556e+08 0.042714376 0.042714376 17000 -35595.153 -35595.153 -35875.527 -35875.527 271.16765 271.16765 2.3448342e+08 2.3448342e+08 0.063133463 0.063133463 Loop time of 3.56191 on 1 procs for 1000 steps with 8000 atoms Performance: 24.257 ns/day, 0.989 hours/ns, 280.748 timesteps/s, 2.246 Matom-step/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9925 | 1.9925 | 1.9925 | 0.0 | 55.94 Neigh | 1.2927 | 1.2927 | 1.2927 | 0.0 | 36.29 Comm | 0.01071 | 0.01071 | 0.01071 | 0.0 | 0.30 Output | 6.7927e-05 | 6.7927e-05 | 6.7927e-05 | 0.0 | 0.00 Modify | 0.24429 | 0.24429 | 0.24429 | 0.0 | 6.86 Other | | 0.02168 | | | 0.61 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 478 ave 478 max 478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9836 ave 9836 max 9836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9836 Ave neighs/atom = 1.2295 Neighbor list builds = 98 Dangerous builds = 0 if "${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 234483417.837825 A^3 has become larger than 178484392.749158 A^3. Aborting calculation. Total wall time: 0:03:45