# 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.01 iso 0 0 0.1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 1.0" variable T_up equal "313.15 + 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 -33210.642 -33210.642 -33534.424 -33534.424 313.15 313.15 178484.39 178484.39 1937.6176 1937.6176 1000 -28182.38 -28182.38 -28576.61 -28576.61 381.2842 381.2842 203195.73 203195.73 132.4879 132.4879 Loop time of 40.7384 on 1 procs for 1000 steps with 8000 atoms Performance: 2.121 ns/day, 11.316 hours/ns, 24.547 timesteps/s, 196.375 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 | 40.256 | 40.256 | 40.256 | 0.0 | 98.82 Neigh | 0.17382 | 0.17382 | 0.17382 | 0.0 | 0.43 Comm | 0.026144 | 0.026144 | 0.026144 | 0.0 | 0.06 Output | 0.00011607 | 0.00011607 | 0.00011607 | 0.0 | 0.00 Modify | 0.25951 | 0.25951 | 0.25951 | 0.0 | 0.64 Other | | 0.02301 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5507 ave 5507 max 5507 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: 233888 ave 233888 max 233888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 233888 Ave neighs/atom = 29.236 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 = ${P}" flag: Temp = 375.582579708543, Press = 20.9904127574684 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.314 | 4.314 | 4.314 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -28182.38 -28182.38 -28576.61 -28576.61 381.2842 381.2842 203195.73 203195.73 132.4879 132.4879 2000 -27851.7 -27851.7 -28226.99 -28226.99 362.96639 362.96639 225474.43 225474.43 -421.09342 -421.09342 Loop time of 47.1133 on 1 procs for 1000 steps with 8000 atoms Performance: 1.834 ns/day, 13.087 hours/ns, 21.225 timesteps/s, 169.803 katom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.628 | 46.628 | 46.628 | 0.0 | 98.97 Neigh | 0.16656 | 0.16656 | 0.16656 | 0.0 | 0.35 Comm | 0.025578 | 0.025578 | 0.025578 | 0.0 | 0.05 Output | 7.3147e-05 | 7.3147e-05 | 7.3147e-05 | 0.0 | 0.00 Modify | 0.27118 | 0.27118 | 0.27118 | 0.0 | 0.58 Other | | 0.02235 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 220042 ave 220042 max 220042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 220042 Ave neighs/atom = 27.50525 Neighbor list builds = 15 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 372.256770564656, Press = 3.89563736041357 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 22 22 22 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.322 | 4.322 | 4.322 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -27851.7 -27851.7 -28226.99 -28226.99 362.96639 362.96639 225474.43 225474.43 -421.09342 -421.09342 3000 -29320.786 -29320.786 -29694.526 -29694.526 361.4671 361.4671 260345.77 260345.77 657.05816 657.05816 Loop time of 42.2665 on 1 procs for 1000 steps with 8000 atoms Performance: 2.044 ns/day, 11.741 hours/ns, 23.659 timesteps/s, 189.275 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.777 | 41.777 | 41.777 | 0.0 | 98.84 Neigh | 0.175 | 0.175 | 0.175 | 0.0 | 0.41 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 0.07 Output | 9.6691e-05 | 9.6691e-05 | 9.6691e-05 | 0.0 | 0.00 Modify | 0.25932 | 0.25932 | 0.25932 | 0.0 | 0.61 Other | | 0.02726 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5308 ave 5308 max 5308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 196648 ave 196648 max 196648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 196648 Ave neighs/atom = 24.581 Neighbor list builds = 16 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 369.184422428617, Press = 10.8193262361348 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 23 23 23 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.948 | 3.948 | 3.948 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -29320.786 -29320.786 -29694.526 -29694.526 361.4671 361.4671 260345.77 260345.77 657.05816 657.05816 4000 -32172.524 -32172.524 -32530.586 -32530.586 346.30473 346.30473 348147.72 348147.72 242.45214 242.45214 Loop time of 32.2764 on 1 procs for 1000 steps with 8000 atoms Performance: 2.677 ns/day, 8.966 hours/ns, 30.982 timesteps/s, 247.859 katom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.664 | 31.664 | 31.664 | 0.0 | 98.10 Neigh | 0.2455 | 0.2455 | 0.2455 | 0.0 | 0.76 Comm | 0.039221 | 0.039221 | 0.039221 | 0.0 | 0.12 Output | 0.00012871 | 0.00012871 | 0.00012871 | 0.0 | 0.00 Modify | 0.27503 | 0.27503 | 0.27503 | 0.0 | 0.85 Other | | 0.05242 | | | 0.16 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4721 ave 4721 max 4721 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 148696 ave 148696 max 148696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 148696 Ave neighs/atom = 18.587 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 365.610646854924, Press = 12.826924973718 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 25 25 25 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.963 | 3.963 | 3.963 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -32172.524 -32172.524 -32530.586 -32530.586 346.30473 346.30473 348147.72 348147.72 242.45214 242.45214 5000 -35265.377 -35265.377 -35587.649 -35587.649 311.68952 311.68952 856437.16 856437.16 211.97291 211.97291 Loop time of 12.7563 on 1 procs for 1000 steps with 8000 atoms Performance: 6.773 ns/day, 3.543 hours/ns, 78.393 timesteps/s, 627.142 katom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.966 | 11.966 | 11.966 | 0.0 | 93.81 Neigh | 0.43694 | 0.43694 | 0.43694 | 0.0 | 3.43 Comm | 0.035904 | 0.035904 | 0.035904 | 0.0 | 0.28 Output | 7.6284e-05 | 7.6284e-05 | 7.6284e-05 | 0.0 | 0.00 Modify | 0.26806 | 0.26806 | 0.26806 | 0.0 | 2.10 Other | | 0.04891 | | | 0.38 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3328 ave 3328 max 3328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 47420 ave 47420 max 47420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 47420 Ave neighs/atom = 5.9275 Neighbor list builds = 53 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 356.556341620226, Press = 49.2186832573696 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 34 34 34 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.694 | 3.694 | 3.694 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -35265.377 -35265.377 -35587.649 -35587.649 311.68952 311.68952 856437.16 856437.16 211.97291 211.97291 6000 -35615.194 -35615.194 -35921.546 -35921.546 296.29206 296.29206 2080276.9 2080276.9 47.053768 47.053768 Loop time of 3.22914 on 1 procs for 1000 steps with 8000 atoms Performance: 26.756 ns/day, 0.897 hours/ns, 309.680 timesteps/s, 2.477 Matom-step/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6285 | 2.6285 | 2.6285 | 0.0 | 81.40 Neigh | 0.31716 | 0.31716 | 0.31716 | 0.0 | 9.82 Comm | 0.02077 | 0.02077 | 0.02077 | 0.0 | 0.64 Output | 5.1597e-05 | 5.1597e-05 | 5.1597e-05 | 0.0 | 0.00 Modify | 0.24034 | 0.24034 | 0.24034 | 0.0 | 7.44 Other | | 0.02233 | | | 0.69 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2435 ave 2435 max 2435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13452 ave 13452 max 13452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13452 Ave neighs/atom = 1.6815 Neighbor list builds = 69 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 348.131669186415, Press = 57.9207317232363 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 45 45 45 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.938 | 3.938 | 3.938 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -35615.194 -35615.194 -35921.546 -35921.546 296.29206 296.29206 2080276.9 2080276.9 47.053768 47.053768 7000 -35628.775 -35628.775 -35949.759 -35949.759 310.44392 310.44392 4176568.1 4176568.1 15.988263 15.988263 Loop time of 2.61293 on 1 procs for 1000 steps with 8000 atoms Performance: 33.066 ns/day, 0.726 hours/ns, 382.713 timesteps/s, 3.062 Matom-step/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.08 | 2.08 | 2.08 | 0.0 | 79.60 Neigh | 0.25736 | 0.25736 | 0.25736 | 0.0 | 9.85 Comm | 0.016653 | 0.016653 | 0.016653 | 0.0 | 0.64 Output | 4.788e-05 | 4.788e-05 | 4.788e-05 | 0.0 | 0.00 Modify | 0.23955 | 0.23955 | 0.23955 | 0.0 | 9.17 Other | | 0.01935 | | | 0.74 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1887 ave 1887 max 1887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11032 ave 11032 max 11032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11032 Ave neighs/atom = 1.379 Neighbor list builds = 72 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 342.528380267822, Press = 53.099868962643 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 57 57 57 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.366 | 4.366 | 4.366 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -35628.775 -35628.775 -35949.759 -35949.759 310.44392 310.44392 4176568.1 4176568.1 15.988263 15.988263 8000 -35629.575 -35629.575 -35955.483 -35955.483 315.20618 315.20618 7517690.8 7517690.8 6.2017191 6.2017191 Loop time of 2.48978 on 1 procs for 1000 steps with 8000 atoms Performance: 34.702 ns/day, 0.692 hours/ns, 401.641 timesteps/s, 3.213 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9794 | 1.9794 | 1.9794 | 0.0 | 79.50 Neigh | 0.2369 | 0.2369 | 0.2369 | 0.0 | 9.51 Comm | 0.014676 | 0.014676 | 0.014676 | 0.0 | 0.59 Output | 4.6627e-05 | 4.6627e-05 | 4.6627e-05 | 0.0 | 0.00 Modify | 0.23933 | 0.23933 | 0.23933 | 0.0 | 9.61 Other | | 0.01943 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1565 ave 1565 max 1565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10260 ave 10260 max 10260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10260 Ave neighs/atom = 1.2825 Neighbor list builds = 76 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 338.439743721457, Press = 47.193688671159 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 69 69 69 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5 | 5 | 5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -35629.575 -35629.575 -35955.483 -35955.483 315.20618 315.20618 7517690.8 7517690.8 6.2017191 6.2017191 9000 -35639.503 -35639.503 -35953.099 -35953.099 303.29816 303.29816 12690920 12690920 2.8144613 2.8144613 Loop time of 2.46084 on 1 procs for 1000 steps with 8000 atoms Performance: 35.110 ns/day, 0.684 hours/ns, 406.365 timesteps/s, 3.251 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9416 | 1.9416 | 1.9416 | 0.0 | 78.90 Neigh | 0.24641 | 0.24641 | 0.24641 | 0.0 | 10.01 Comm | 0.01409 | 0.01409 | 0.01409 | 0.0 | 0.57 Output | 4.9242e-05 | 4.9242e-05 | 4.9242e-05 | 0.0 | 0.00 Modify | 0.23934 | 0.23934 | 0.23934 | 0.0 | 9.73 Other | | 0.01932 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1277 ave 1277 max 1277 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9922 ave 9922 max 9922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9922 Ave neighs/atom = 1.24025 Neighbor list builds = 78 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 335.323489605922, Press = 42.0065293793619 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 82 82 82 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.964 | 5.964 | 5.964 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -35639.503 -35639.503 -35953.099 -35953.099 303.29816 303.29816 12690920 12690920 2.8144613 2.8144613 10000 -35637.319 -35637.319 -35961.132 -35961.132 313.18002 313.18002 20256334 20256334 2.2094645 2.2094645 Loop time of 2.42819 on 1 procs for 1000 steps with 8000 atoms Performance: 35.582 ns/day, 0.674 hours/ns, 411.829 timesteps/s, 3.295 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.93 | 1.93 | 1.93 | 0.0 | 79.48 Neigh | 0.22691 | 0.22691 | 0.22691 | 0.0 | 9.34 Comm | 0.012309 | 0.012309 | 0.012309 | 0.0 | 0.51 Output | 5.849e-05 | 5.849e-05 | 5.849e-05 | 0.0 | 0.00 Modify | 0.23962 | 0.23962 | 0.23962 | 0.0 | 9.87 Other | | 0.01926 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1081 ave 1081 max 1081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9834 ave 9834 max 9834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9834 Ave neighs/atom = 1.22925 Neighbor list builds = 79 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.909259316164, Press = 37.6693370375125 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 96 96 96 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.381 | 7.381 | 7.381 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -35637.319 -35637.319 -35961.132 -35961.132 313.18002 313.18002 20256334 20256334 2.2094645 2.2094645 11000 -35644.864 -35644.864 -35969.886 -35969.886 314.34904 314.34904 31486241 31486241 1.1212392 1.1212392 Loop time of 2.44915 on 1 procs for 1000 steps with 8000 atoms Performance: 35.278 ns/day, 0.680 hours/ns, 408.305 timesteps/s, 3.266 Matom-step/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9186 | 1.9186 | 1.9186 | 0.0 | 78.34 Neigh | 0.25906 | 0.25906 | 0.25906 | 0.0 | 10.58 Comm | 0.012182 | 0.012182 | 0.012182 | 0.0 | 0.50 Output | 5.873e-05 | 5.873e-05 | 5.873e-05 | 0.0 | 0.00 Modify | 0.23979 | 0.23979 | 0.23979 | 0.0 | 9.79 Other | | 0.01944 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 944 ave 944 max 944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9680 ave 9680 max 9680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9680 Ave neighs/atom = 1.21 Neighbor list builds = 85 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.964409583725, Press = 34.078467033792 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 111 111 111 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.404 | 9.404 | 9.404 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -35644.864 -35644.864 -35969.886 -35969.886 314.34904 314.34904 31486241 31486241 1.1212392 1.1212392 12000 -35651.524 -35651.524 -35975.777 -35975.777 313.60606 313.60606 46943162 46943162 0.80562736 0.80562736 Loop time of 2.47605 on 1 procs for 1000 steps with 8000 atoms Performance: 34.894 ns/day, 0.688 hours/ns, 403.868 timesteps/s, 3.231 Matom-step/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9121 | 1.9121 | 1.9121 | 0.0 | 77.22 Neigh | 0.293 | 0.293 | 0.293 | 0.0 | 11.83 Comm | 0.011807 | 0.011807 | 0.011807 | 0.0 | 0.48 Output | 6.0804e-05 | 6.0804e-05 | 6.0804e-05 | 0.0 | 0.00 Modify | 0.23951 | 0.23951 | 0.23951 | 0.0 | 9.67 Other | | 0.01957 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 810 ave 810 max 810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9656 ave 9656 max 9656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9656 Ave neighs/atom = 1.207 Neighbor list builds = 87 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 329.376946895753, Press = 31.0753019403486 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 127 127 127 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.22 | 12.22 | 12.22 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -35651.524 -35651.524 -35975.777 -35975.777 313.60606 313.60606 46943162 46943162 0.80562736 0.80562736 13000 -35649.304 -35649.304 -35973.72 -35973.72 313.76266 313.76266 68347444 68347444 0.28327992 0.28327992 Loop time of 2.55071 on 1 procs for 1000 steps with 8000 atoms Performance: 33.873 ns/day, 0.709 hours/ns, 392.048 timesteps/s, 3.136 Matom-step/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9107 | 1.9107 | 1.9107 | 0.0 | 74.91 Neigh | 0.36833 | 0.36833 | 0.36833 | 0.0 | 14.44 Comm | 0.011835 | 0.011835 | 0.011835 | 0.0 | 0.46 Output | 6.4301e-05 | 6.4301e-05 | 6.4301e-05 | 0.0 | 0.00 Modify | 0.23995 | 0.23995 | 0.23995 | 0.0 | 9.41 Other | | 0.01985 | | | 0.78 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 700 ave 700 max 700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9614 ave 9614 max 9614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9614 Ave neighs/atom = 1.20175 Neighbor list builds = 90 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 328.04869595661, Press = 28.5432674290546 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 144 144 144 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 16.07 | 16.07 | 16.07 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -35649.304 -35649.304 -35973.72 -35973.72 313.76266 313.76266 68347444 68347444 0.28327992 0.28327992 14000 -35640.981 -35640.981 -35959.308 -35959.308 307.87413 307.87413 96254477 96254477 0.26258086 0.26258086 Loop time of 2.68085 on 1 procs for 1000 steps with 8000 atoms Performance: 32.229 ns/day, 0.745 hours/ns, 373.015 timesteps/s, 2.984 Matom-step/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.91 | 1.91 | 1.91 | 0.0 | 71.25 Neigh | 0.49681 | 0.49681 | 0.49681 | 0.0 | 18.53 Comm | 0.011182 | 0.011182 | 0.011182 | 0.0 | 0.42 Output | 6.6825e-05 | 6.6825e-05 | 6.6825e-05 | 0.0 | 0.00 Modify | 0.24166 | 0.24166 | 0.24166 | 0.0 | 9.01 Other | | 0.02109 | | | 0.79 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 600 ave 600 max 600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9630 ave 9630 max 9630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9630 Ave neighs/atom = 1.20375 Neighbor list builds = 92 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 326.901168998926, Press = 26.3830814742983 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 161 161 161 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 20.9 | 20.9 | 20.9 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -35640.981 -35640.981 -35959.308 -35959.308 307.87413 307.87413 96254477 96254477 0.26258086 0.26258086 15000 -35653.353 -35653.353 -35976.323 -35976.323 312.36452 312.36452 1.3316717e+08 1.3316717e+08 0.12347289 0.12347289 Loop time of 3.01301 on 1 procs for 1000 steps with 8000 atoms Performance: 28.676 ns/day, 0.837 hours/ns, 331.894 timesteps/s, 2.655 Matom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9068 | 1.9068 | 1.9068 | 0.0 | 63.29 Neigh | 0.82949 | 0.82949 | 0.82949 | 0.0 | 27.53 Comm | 0.011682 | 0.011682 | 0.011682 | 0.0 | 0.39 Output | 6.5343e-05 | 6.5343e-05 | 6.5343e-05 | 0.0 | 0.00 Modify | 0.24317 | 0.24317 | 0.24317 | 0.0 | 8.07 Other | | 0.02177 | | | 0.72 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 530 ave 530 max 530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9612 ave 9612 max 9612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9612 Ave neighs/atom = 1.2015 Neighbor list builds = 97 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 325.931426124785, Press = 24.5225339201359 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update: every = 1 steps, delay = 0 steps, check = yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.7027213 ghost atom cutoff = 5.7027213 binsize = 2.8513607, bins = 180 180 180 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 27.6 | 27.6 | 27.6 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -35653.353 -35653.353 -35976.323 -35976.323 312.36452 312.36452 1.3316717e+08 1.3316717e+08 0.12347289 0.12347289 16000 -35653.353 -35653.353 -35973.136 -35973.136 309.28274 309.28274 1.8082245e+08 1.8082245e+08 0.09434729 0.09434729 Loop time of 3.31592 on 1 procs for 1000 steps with 8000 atoms Performance: 26.056 ns/day, 0.921 hours/ns, 301.575 timesteps/s, 2.413 Matom-step/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9095 | 1.9095 | 1.9095 | 0.0 | 57.59 Neigh | 1.1285 | 1.1285 | 1.1285 | 0.0 | 34.03 Comm | 0.012596 | 0.012596 | 0.012596 | 0.0 | 0.38 Output | 6.4251e-05 | 6.4251e-05 | 6.4251e-05 | 0.0 | 0.00 Modify | 0.24329 | 0.24329 | 0.24329 | 0.0 | 7.34 Other | | 0.02192 | | | 0.66 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 480 ave 480 max 480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9598 ave 9598 max 9598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9598 Ave neighs/atom = 1.19975 Neighbor list builds = 100 Dangerous builds = 0 if "${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 180822446.591323 A^3 has become larger than 178484392.749158 A^3. Aborting calculation. Total wall time: 0:03:25