# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.615000084042549*${_u_distance} variable latticeconst_converted equal 3.615000084042549*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61500008404255 Lattice spacing in x,y,z = 3.6150001 3.6150001 3.6150001 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150001 36.150001 36.150001) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.150001 36.150001 36.150001) create_atoms CPU = 0.005 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Cu #=== BEGIN kim interactions ================================== pair_style kim EAM_Dynamo_FischerSchmitzEich_2019_CuNi__MO_266134052596_000 pair_coeff * * Cu #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47241.6366698609 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*1*${_u_distance}) variable V0_metal equal 47241.6366698609/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47241.6366698609*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47241.6366698609 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # 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: https://doi.org/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_266134052596_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14008.467 -14008.467 -14160 -14160 293.15 293.15 47241.637 47241.637 3426.0708 3426.0708 1000 -13844.546 -13844.546 -13998.703 -13998.703 298.22729 298.22729 47956.458 47956.458 -1079.0142 -1079.0142 Loop time of 94.3548 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.210 hours/ns, 10.598 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.349 | 93.349 | 93.349 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20358 | 0.20358 | 0.20358 | 0.0 | 0.22 Output | 0.00022465 | 0.00022465 | 0.00022465 | 0.0 | 0.00 Modify | 0.69854 | 0.69854 | 0.69854 | 0.0 | 0.74 Other | | 0.1037 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000.0 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224.00000 Neighbor list builds = 0 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13844.546 -13844.546 -13998.703 -13998.703 298.22729 298.22729 47956.458 47956.458 -1079.0142 -1079.0142 2000 -13858.443 -13858.443 -14008.138 -14008.138 289.59451 289.59451 47873.803 47873.803 149.94299 149.94299 Loop time of 97.1575 on 1 procs for 1000 steps with 4000 atoms Performance: 0.889 ns/day, 26.988 hours/ns, 10.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.162 | 96.162 | 96.162 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20404 | 0.20404 | 0.20404 | 0.0 | 0.21 Output | 0.0002144 | 0.0002144 | 0.0002144 | 0.0 | 0.00 Modify | 0.68768 | 0.68768 | 0.68768 | 0.0 | 0.71 Other | | 0.1035 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898156.0 ave 898156 max 898156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898156 Ave neighs/atom = 224.53900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13858.443 -13858.443 -14008.138 -14008.138 289.59451 289.59451 47873.803 47873.803 149.94299 149.94299 3000 -13849.869 -13849.869 -13998.475 -13998.475 287.489 287.489 47931.138 47931.138 -479.20056 -479.20056 Loop time of 99.221 on 1 procs for 1000 steps with 4000 atoms Performance: 0.871 ns/day, 27.561 hours/ns, 10.079 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.171 | 98.171 | 98.171 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21148 | 0.21148 | 0.21148 | 0.0 | 0.21 Output | 0.00021507 | 0.00021507 | 0.00021507 | 0.0 | 0.00 Modify | 0.73135 | 0.73135 | 0.73135 | 0.0 | 0.74 Other | | 0.1069 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899126.0 ave 899126 max 899126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899126 Ave neighs/atom = 224.78150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13849.869 -13849.869 -13998.475 -13998.475 287.489 287.489 47931.138 47931.138 -479.20056 -479.20056 4000 -13858.35 -13858.35 -14006.795 -14006.795 287.17728 287.17728 47866.62 47866.62 545.0982 545.0982 Loop time of 106.909 on 1 procs for 1000 steps with 4000 atoms Performance: 0.808 ns/day, 29.697 hours/ns, 9.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.89 | 105.89 | 105.89 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20854 | 0.20854 | 0.20854 | 0.0 | 0.20 Output | 0.00025678 | 0.00025678 | 0.00025678 | 0.0 | 0.00 Modify | 0.70943 | 0.70943 | 0.70943 | 0.0 | 0.66 Other | | 0.1039 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898716.0 ave 898716 max 898716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898716 Ave neighs/atom = 224.67900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13858.35 -13858.35 -14006.795 -14006.795 287.17728 287.17728 47866.62 47866.62 545.0982 545.0982 5000 -13850.101 -13850.101 -13999.331 -13999.331 288.69393 288.69393 47899.48 47899.48 400.33364 400.33364 Loop time of 93.5564 on 1 procs for 1000 steps with 4000 atoms Performance: 0.924 ns/day, 25.988 hours/ns, 10.689 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.57 | 92.57 | 92.57 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19996 | 0.19996 | 0.19996 | 0.0 | 0.21 Output | 0.00017816 | 0.00017816 | 0.00017816 | 0.0 | 0.00 Modify | 0.68296 | 0.68296 | 0.68296 | 0.0 | 0.73 Other | | 0.1033 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899068.0 ave 899068 max 899068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899068 Ave neighs/atom = 224.76700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 297.151097319785, Press = -640.183225474533 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13850.101 -13850.101 -13999.331 -13999.331 288.69393 288.69393 47899.48 47899.48 400.33364 400.33364 6000 -13856.387 -13856.387 -14006.907 -14006.907 291.19119 291.19119 47888.17 47888.17 -135.74871 -135.74871 Loop time of 92.2271 on 1 procs for 1000 steps with 4000 atoms Performance: 0.937 ns/day, 25.619 hours/ns, 10.843 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.259 | 91.259 | 91.259 | 0.0 | 98.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19445 | 0.19445 | 0.19445 | 0.0 | 0.21 Output | 0.00028374 | 0.00028374 | 0.00028374 | 0.0 | 0.00 Modify | 0.67283 | 0.67283 | 0.67283 | 0.0 | 0.73 Other | | 0.1001 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898904.0 ave 898904 max 898904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898904 Ave neighs/atom = 224.72600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.0706965305, Press = -6.34613922442787 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13856.387 -13856.387 -14006.907 -14006.907 291.19119 291.19119 47888.17 47888.17 -135.74871 -135.74871 7000 -13852.6 -13852.6 -14005.805 -14005.805 296.38573 296.38573 47874.094 47874.094 534.96732 534.96732 Loop time of 89.9748 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.993 hours/ns, 11.114 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.016 | 89.016 | 89.016 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19249 | 0.19249 | 0.19249 | 0.0 | 0.21 Output | 0.00017783 | 0.00017783 | 0.00017783 | 0.0 | 0.00 Modify | 0.66571 | 0.66571 | 0.66571 | 0.0 | 0.74 Other | | 0.1003 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898934.0 ave 898934 max 898934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898934 Ave neighs/atom = 224.73350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.405797559199, Press = -32.2294264066443 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13852.6 -13852.6 -14005.805 -14005.805 296.38573 296.38573 47874.094 47874.094 534.96732 534.96732 8000 -13850.857 -13850.857 -14002.739 -14002.739 293.82625 293.82625 47981.253 47981.253 -2330.7565 -2330.7565 Loop time of 102.327 on 1 procs for 1000 steps with 4000 atoms Performance: 0.844 ns/day, 28.424 hours/ns, 9.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.28 | 101.28 | 101.28 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20573 | 0.20573 | 0.20573 | 0.0 | 0.20 Output | 0.00018114 | 0.00018114 | 0.00018114 | 0.0 | 0.00 Modify | 0.73701 | 0.73701 | 0.73701 | 0.0 | 0.72 Other | | 0.1036 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899116.0 ave 899116 max 899116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899116 Ave neighs/atom = 224.77900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.981838786055, Press = -1.57544876114348 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13850.857 -13850.857 -14002.739 -14002.739 293.82625 293.82625 47981.253 47981.253 -2330.7565 -2330.7565 9000 -13856.645 -13856.645 -14007.94 -14007.94 292.69183 292.69183 47821.888 47821.888 1775.019 1775.019 Loop time of 121.965 on 1 procs for 1000 steps with 4000 atoms Performance: 0.708 ns/day, 33.879 hours/ns, 8.199 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.78 | 120.78 | 120.78 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22947 | 0.22947 | 0.22947 | 0.0 | 0.19 Output | 0.00018217 | 0.00018217 | 0.00018217 | 0.0 | 0.00 Modify | 0.84621 | 0.84621 | 0.84621 | 0.0 | 0.69 Other | | 0.1081 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898086.0 ave 898086 max 898086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898086 Ave neighs/atom = 224.52150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.250269810758, Press = -4.17544922036631 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13856.645 -13856.645 -14007.94 -14007.94 292.69183 292.69183 47821.888 47821.888 1775.019 1775.019 10000 -13846.985 -13846.985 -14000.394 -14000.394 296.78064 296.78064 47949.379 47949.379 -1047.4238 -1047.4238 Loop time of 115.406 on 1 procs for 1000 steps with 4000 atoms Performance: 0.749 ns/day, 32.057 hours/ns, 8.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.36 | 114.36 | 114.36 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2084 | 0.2084 | 0.2084 | 0.0 | 0.18 Output | 0.00017658 | 0.00017658 | 0.00017658 | 0.0 | 0.00 Modify | 0.73591 | 0.73591 | 0.73591 | 0.0 | 0.64 Other | | 0.1011 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899688.0 ave 899688 max 899688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899688 Ave neighs/atom = 224.92200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.402011934748, Press = -10.792682849353 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13846.985 -13846.985 -14000.394 -14000.394 296.78064 296.78064 47949.379 47949.379 -1047.4238 -1047.4238 11000 -13854.841 -13854.841 -14004.165 -14004.165 288.87774 288.87774 47863.266 47863.266 931.04505 931.04505 Loop time of 121.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.823 hours/ns, 8.213 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.66 | 120.66 | 120.66 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21805 | 0.21805 | 0.21805 | 0.0 | 0.18 Output | 0.00018128 | 0.00018128 | 0.00018128 | 0.0 | 0.00 Modify | 0.78089 | 0.78089 | 0.78089 | 0.0 | 0.64 Other | | 0.1035 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898336.0 ave 898336 max 898336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898336 Ave neighs/atom = 224.58400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.583345139274, Press = -0.764558530183525 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13854.841 -13854.841 -14004.165 -14004.165 288.87774 288.87774 47863.266 47863.266 931.04505 931.04505 12000 -13846.187 -13846.187 -14000.654 -14000.654 298.82569 298.82569 47936.486 47936.486 -705.94695 -705.94695 Loop time of 120.377 on 1 procs for 1000 steps with 4000 atoms Performance: 0.718 ns/day, 33.438 hours/ns, 8.307 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.23 | 119.23 | 119.23 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22444 | 0.22444 | 0.22444 | 0.0 | 0.19 Output | 0.00017683 | 0.00017683 | 0.00017683 | 0.0 | 0.00 Modify | 0.81783 | 0.81783 | 0.81783 | 0.0 | 0.68 Other | | 0.1052 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899046.0 ave 899046 max 899046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899046 Ave neighs/atom = 224.76150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.700558023795, Press = -9.36746483466622 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13846.187 -13846.187 -14000.654 -14000.654 298.82569 298.82569 47936.486 47936.486 -705.94695 -705.94695 13000 -13858.451 -13858.451 -14006.568 -14006.568 286.54192 286.54192 47892.054 47892.054 -153.99127 -153.99127 Loop time of 127.352 on 1 procs for 1000 steps with 4000 atoms Performance: 0.678 ns/day, 35.375 hours/ns, 7.852 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.17 | 126.17 | 126.17 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22608 | 0.22608 | 0.22608 | 0.0 | 0.18 Output | 0.00022476 | 0.00022476 | 0.00022476 | 0.0 | 0.00 Modify | 0.84451 | 0.84451 | 0.84451 | 0.0 | 0.66 Other | | 0.1062 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898372.0 ave 898372 max 898372 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898372 Ave neighs/atom = 224.59300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.71016344611, Press = -0.0103503974037491 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13858.451 -13858.451 -14006.568 -14006.568 286.54192 286.54192 47892.054 47892.054 -153.99127 -153.99127 14000 -13851.675 -13851.675 -14005.673 -14005.673 297.91879 297.91879 47885.489 47885.489 265.31018 265.31018 Loop time of 108.625 on 1 procs for 1000 steps with 4000 atoms Performance: 0.795 ns/day, 30.174 hours/ns, 9.206 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.55 | 107.55 | 107.55 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21081 | 0.21081 | 0.21081 | 0.0 | 0.19 Output | 0.0002236 | 0.0002236 | 0.0002236 | 0.0 | 0.00 Modify | 0.75581 | 0.75581 | 0.75581 | 0.0 | 0.70 Other | | 0.1032 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898766.0 ave 898766 max 898766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898766 Ave neighs/atom = 224.69150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.56835983597, Press = -4.8503388937072 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13851.675 -13851.675 -14005.673 -14005.673 297.91879 297.91879 47885.489 47885.489 265.31018 265.31018 15000 -13850.911 -13850.911 -14003.652 -14003.652 295.48662 295.48662 47917.334 47917.334 -509.78178 -509.78178 Loop time of 114.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.754 ns/day, 31.847 hours/ns, 8.722 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.53 | 113.53 | 113.53 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2199 | 0.2199 | 0.2199 | 0.0 | 0.19 Output | 0.00017649 | 0.00017649 | 0.00017649 | 0.0 | 0.00 Modify | 0.79076 | 0.79076 | 0.79076 | 0.0 | 0.69 Other | | 0.1049 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898916.0 ave 898916 max 898916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898916 Ave neighs/atom = 224.72900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.433633050817, Press = -2.16666466282483 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13850.911 -13850.911 -14003.652 -14003.652 295.48662 295.48662 47917.334 47917.334 -509.78178 -509.78178 16000 -13854.018 -13854.018 -14006.863 -14006.863 295.68899 295.68899 47866.362 47866.362 564.48403 564.48403 Loop time of 93.8102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.058 hours/ns, 10.660 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.839 | 92.839 | 92.839 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19758 | 0.19758 | 0.19758 | 0.0 | 0.21 Output | 0.0001769 | 0.0001769 | 0.0001769 | 0.0 | 0.00 Modify | 0.67312 | 0.67312 | 0.67312 | 0.0 | 0.72 Other | | 0.09988 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898500.0 ave 898500 max 898500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898500 Ave neighs/atom = 224.62500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.517439954527, Press = -3.257892629606 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13854.018 -13854.018 -14006.863 -14006.863 295.68899 295.68899 47866.362 47866.362 564.48403 564.48403 17000 -13854.345 -13854.345 -14004.306 -14004.306 290.10998 290.10998 47991.553 47991.553 -2800.1432 -2800.1432 Loop time of 99.9622 on 1 procs for 1000 steps with 4000 atoms Performance: 0.864 ns/day, 27.767 hours/ns, 10.004 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.941 | 98.941 | 98.941 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20356 | 0.20356 | 0.20356 | 0.0 | 0.20 Output | 0.00021797 | 0.00021797 | 0.00021797 | 0.0 | 0.00 Modify | 0.71665 | 0.71665 | 0.71665 | 0.0 | 0.72 Other | | 0.1013 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899296.0 ave 899296 max 899296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899296 Ave neighs/atom = 224.82400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.41455721038, Press = -5.52423454188985 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13854.345 -13854.345 -14004.306 -14004.306 290.10998 290.10998 47991.553 47991.553 -2800.1432 -2800.1432 18000 -13857.082 -13857.082 -14007.122 -14007.122 290.26262 290.26262 47829.724 47829.724 1645.8841 1645.8841 Loop time of 121.55 on 1 procs for 1000 steps with 4000 atoms Performance: 0.711 ns/day, 33.764 hours/ns, 8.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.42 | 120.42 | 120.42 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22165 | 0.22165 | 0.22165 | 0.0 | 0.18 Output | 0.00017882 | 0.00017882 | 0.00017882 | 0.0 | 0.00 Modify | 0.80334 | 0.80334 | 0.80334 | 0.0 | 0.66 Other | | 0.1049 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898040.0 ave 898040 max 898040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898040 Ave neighs/atom = 224.51000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.372072014447, Press = 0.616961725867413 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13857.082 -13857.082 -14007.122 -14007.122 290.26262 290.26262 47829.724 47829.724 1645.8841 1645.8841 19000 -13856.309 -13856.309 -14004.548 -14004.548 286.77825 286.77825 47909.796 47909.796 -491.19484 -491.19484 Loop time of 93.8003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.921 ns/day, 26.056 hours/ns, 10.661 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.833 | 92.833 | 92.833 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19683 | 0.19683 | 0.19683 | 0.0 | 0.21 Output | 0.00017888 | 0.00017888 | 0.00017888 | 0.0 | 0.00 Modify | 0.67063 | 0.67063 | 0.67063 | 0.0 | 0.71 Other | | 0.09926 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899458.0 ave 899458 max 899458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899458 Ave neighs/atom = 224.86450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.263113416666, Press = -4.76931665185596 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13856.309 -13856.309 -14004.548 -14004.548 286.77825 286.77825 47909.796 47909.796 -491.19484 -491.19484 20000 -13857.826 -13857.826 -14010.141 -14010.141 294.66304 294.66304 47871.419 47871.419 146.62151 146.62151 Loop time of 91.0425 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.290 hours/ns, 10.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.08 | 90.08 | 90.08 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19444 | 0.19444 | 0.19444 | 0.0 | 0.21 Output | 0.00017628 | 0.00017628 | 0.00017628 | 0.0 | 0.00 Modify | 0.66758 | 0.66758 | 0.66758 | 0.0 | 0.73 Other | | 0.09982 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898658.0 ave 898658 max 898658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898658 Ave neighs/atom = 224.66450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.287102884843, Press = -0.707644189780025 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13857.826 -13857.826 -14010.141 -14010.141 294.66304 294.66304 47871.419 47871.419 146.62151 146.62151 21000 -13852.725 -13852.725 -14004.031 -14004.031 292.71119 292.71119 47916.1 47916.1 -520.72015 -520.72015 Loop time of 91.2295 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.342 hours/ns, 10.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.265 | 90.265 | 90.265 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19406 | 0.19406 | 0.19406 | 0.0 | 0.21 Output | 0.00017891 | 0.00017891 | 0.00017891 | 0.0 | 0.00 Modify | 0.67009 | 0.67009 | 0.67009 | 0.0 | 0.73 Other | | 0.1006 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899064.0 ave 899064 max 899064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899064 Ave neighs/atom = 224.76600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.170649068001, Press = -3.89610113455706 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13852.725 -13852.725 -14004.031 -14004.031 292.71119 292.71119 47916.1 47916.1 -520.72015 -520.72015 22000 -13856.545 -13856.545 -14005.636 -14005.636 288.42794 288.42794 47870.604 47870.604 592.40651 592.40651 Loop time of 91.3534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.376 hours/ns, 10.946 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.387 | 90.387 | 90.387 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19609 | 0.19609 | 0.19609 | 0.0 | 0.21 Output | 0.00017475 | 0.00017475 | 0.00017475 | 0.0 | 0.00 Modify | 0.66953 | 0.66953 | 0.66953 | 0.0 | 0.73 Other | | 0.1003 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898526.0 ave 898526 max 898526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898526 Ave neighs/atom = 224.63150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.108301773592, Press = 2.02340173005023 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13856.545 -13856.545 -14005.636 -14005.636 288.42794 288.42794 47870.604 47870.604 592.40651 592.40651 23000 -13850.576 -13850.576 -14003.998 -14003.998 296.80463 296.80463 47886.07 47886.07 431.42915 431.42915 Loop time of 91.3827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.384 hours/ns, 10.943 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.417 | 90.417 | 90.417 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19497 | 0.19497 | 0.19497 | 0.0 | 0.21 Output | 0.00023185 | 0.00023185 | 0.00023185 | 0.0 | 0.00 Modify | 0.67092 | 0.67092 | 0.67092 | 0.0 | 0.73 Other | | 0.0999 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899146.0 ave 899146 max 899146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899146 Ave neighs/atom = 224.78650 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.077939274963, Press = -5.42299923405703 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13850.576 -13850.576 -14003.998 -14003.998 296.80463 296.80463 47886.07 47886.07 431.42915 431.42915 24000 -13854.535 -13854.535 -14004.329 -14004.329 289.78551 289.78551 47917.415 47917.415 -634.10775 -634.10775 Loop time of 102.611 on 1 procs for 1000 steps with 4000 atoms Performance: 0.842 ns/day, 28.503 hours/ns, 9.746 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.64 | 101.64 | 101.64 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19902 | 0.19902 | 0.19902 | 0.0 | 0.19 Output | 0.00018147 | 0.00018147 | 0.00018147 | 0.0 | 0.00 Modify | 0.6745 | 0.6745 | 0.6745 | 0.0 | 0.66 Other | | 0.09855 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898956.0 ave 898956 max 898956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898956 Ave neighs/atom = 224.73900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.082985137331, Press = 0.230053618020723 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13854.535 -13854.535 -14004.329 -14004.329 289.78551 289.78551 47917.415 47917.415 -634.10775 -634.10775 25000 -13855.526 -13855.526 -14008.433 -14008.433 295.80956 295.80956 47858.848 47858.848 708.76148 708.76148 Loop time of 109.505 on 1 procs for 1000 steps with 4000 atoms Performance: 0.789 ns/day, 30.418 hours/ns, 9.132 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.53 | 108.53 | 108.53 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20122 | 0.20122 | 0.20122 | 0.0 | 0.18 Output | 0.00017791 | 0.00017791 | 0.00017791 | 0.0 | 0.00 Modify | 0.679 | 0.679 | 0.679 | 0.0 | 0.62 Other | | 0.09675 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898474.0 ave 898474 max 898474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898474 Ave neighs/atom = 224.61850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.112997725224, Press = -2.38230484414337 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13855.526 -13855.526 -14008.433 -14008.433 295.80956 295.80956 47858.848 47858.848 708.76148 708.76148 26000 -13852.709 -13852.709 -14003.006 -14003.006 290.75988 290.75988 47938.591 47938.591 -1144.497 -1144.497 Loop time of 112.588 on 1 procs for 1000 steps with 4000 atoms Performance: 0.767 ns/day, 31.275 hours/ns, 8.882 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.57 | 111.57 | 111.57 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20751 | 0.20751 | 0.20751 | 0.0 | 0.18 Output | 0.00028102 | 0.00028102 | 0.00028102 | 0.0 | 0.00 Modify | 0.71581 | 0.71581 | 0.71581 | 0.0 | 0.64 Other | | 0.09969 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899098.0 ave 899098 max 899098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899098 Ave neighs/atom = 224.77450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.176300766305, Press = -2.02695748485857 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13852.709 -13852.709 -14003.006 -14003.006 290.75988 290.75988 47938.591 47938.591 -1144.497 -1144.497 27000 -13855.392 -13855.392 -14006.212 -14006.212 291.77152 291.77152 47840.256 47840.256 1471.9954 1471.9954 Loop time of 110.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.780 ns/day, 30.750 hours/ns, 9.034 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.61 | 109.61 | 109.61 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21674 | 0.21674 | 0.21674 | 0.0 | 0.20 Output | 0.00017738 | 0.00017738 | 0.00017738 | 0.0 | 0.00 Modify | 0.76973 | 0.76973 | 0.76973 | 0.0 | 0.70 Other | | 0.1064 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898600.0 ave 898600 max 898600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898600 Ave neighs/atom = 224.65000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.095729314546, Press = -0.519054475759516 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13855.392 -13855.392 -14006.212 -14006.212 291.77152 291.77152 47840.256 47840.256 1471.9954 1471.9954 28000 -13856.213 -13856.213 -14006.485 -14006.485 290.71086 290.71086 47908.467 47908.467 -653.7643 -653.7643 Loop time of 91.2316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.342 hours/ns, 10.961 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.266 | 90.266 | 90.266 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19371 | 0.19371 | 0.19371 | 0.0 | 0.21 Output | 0.00024426 | 0.00024426 | 0.00024426 | 0.0 | 0.00 Modify | 0.67033 | 0.67033 | 0.67033 | 0.0 | 0.73 Other | | 0.101 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899360.0 ave 899360 max 899360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899360 Ave neighs/atom = 224.84000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.098904689851, Press = -2.99552333168376 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13856.213 -13856.213 -14006.485 -14006.485 290.71086 290.71086 47908.467 47908.467 -653.7643 -653.7643 29000 -13852.671 -13852.671 -14008.174 -14008.174 300.83251 300.83251 47906.299 47906.299 -610.93794 -610.93794 Loop time of 93.6474 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 26.013 hours/ns, 10.678 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.675 | 92.675 | 92.675 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1966 | 0.1966 | 0.1966 | 0.0 | 0.21 Output | 0.00017732 | 0.00017732 | 0.00017732 | 0.0 | 0.00 Modify | 0.67488 | 0.67488 | 0.67488 | 0.0 | 0.72 Other | | 0.1003 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898686.0 ave 898686 max 898686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898686 Ave neighs/atom = 224.67150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.103224153271, Press = 0.583083293920165 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13852.671 -13852.671 -14008.174 -14008.174 300.83251 300.83251 47906.299 47906.299 -610.93794 -610.93794 30000 -13857.442 -13857.442 -14007.192 -14007.192 289.70092 289.70092 47840.156 47840.156 1341.1821 1341.1821 Loop time of 93.3462 on 1 procs for 1000 steps with 4000 atoms Performance: 0.926 ns/day, 25.930 hours/ns, 10.713 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.372 | 92.372 | 92.372 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19753 | 0.19753 | 0.19753 | 0.0 | 0.21 Output | 0.00022172 | 0.00022172 | 0.00022172 | 0.0 | 0.00 Modify | 0.67623 | 0.67623 | 0.67623 | 0.0 | 0.72 Other | | 0.1005 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898862.0 ave 898862 max 898862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898862 Ave neighs/atom = 224.71550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.044908742897, Press = -2.24392835554232 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13857.442 -13857.442 -14007.192 -14007.192 289.70092 289.70092 47840.156 47840.156 1341.1821 1341.1821 31000 -13853.332 -13853.332 -14006.519 -14006.519 296.35078 296.35078 47984.128 47984.128 -2740.837 -2740.837 Loop time of 99.8261 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.729 hours/ns, 10.017 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.818 | 98.818 | 98.818 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20246 | 0.20246 | 0.20246 | 0.0 | 0.20 Output | 0.00017858 | 0.00017858 | 0.00017858 | 0.0 | 0.00 Modify | 0.70362 | 0.70362 | 0.70362 | 0.0 | 0.70 Other | | 0.1023 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899384.0 ave 899384 max 899384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899384 Ave neighs/atom = 224.84600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.105488023693, Press = -1.09244137305482 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13853.332 -13853.332 -14006.519 -14006.519 296.35078 296.35078 47984.128 47984.128 -2740.837 -2740.837 32000 -13850.793 -13850.793 -14003.972 -14003.972 296.33619 296.33619 47827.579 47827.579 2075.9759 2075.9759 Loop time of 107.117 on 1 procs for 1000 steps with 4000 atoms Performance: 0.807 ns/day, 29.755 hours/ns, 9.336 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.03 | 106.03 | 106.03 | 0.0 | 98.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21421 | 0.21421 | 0.21421 | 0.0 | 0.20 Output | 0.0001816 | 0.0001816 | 0.0001816 | 0.0 | 0.00 Modify | 0.77033 | 0.77033 | 0.77033 | 0.0 | 0.72 Other | | 0.1063 | | | 0.10 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 897860.0 ave 897860 max 897860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 897860 Ave neighs/atom = 224.46500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.135322210841, Press = -0.208017204019947 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13850.793 -13850.793 -14003.972 -14003.972 296.33619 296.33619 47827.579 47827.579 2075.9759 2075.9759 33000 -13858.199 -13858.199 -14005.5 -14005.5 284.96225 284.96225 47917.498 47917.498 -835.53251 -835.53251 Loop time of 109.879 on 1 procs for 1000 steps with 4000 atoms Performance: 0.786 ns/day, 30.522 hours/ns, 9.101 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.87 | 108.87 | 108.87 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20442 | 0.20442 | 0.20442 | 0.0 | 0.19 Output | 0.00017587 | 0.00017587 | 0.00017587 | 0.0 | 0.00 Modify | 0.70495 | 0.70495 | 0.70495 | 0.0 | 0.64 Other | | 0.0987 | | | 0.09 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 899774.0 ave 899774 max 899774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 899774 Ave neighs/atom = 224.94350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.155404558858, Press = -1.7665936894901 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13858.199 -13858.199 -14005.5 -14005.5 284.96225 284.96225 47917.498 47917.498 -835.53251 -835.53251 34000 -13851.158 -13851.158 -14007.228 -14007.228 301.92832 301.92832 47885.534 47885.534 187.58837 187.58837 Loop time of 91.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.408 hours/ns, 10.933 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.5 | 90.5 | 90.5 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19633 | 0.19633 | 0.19633 | 0.0 | 0.21 Output | 0.00022568 | 0.00022568 | 0.00022568 | 0.0 | 0.00 Modify | 0.67362 | 0.67362 | 0.67362 | 0.0 | 0.74 Other | | 0.09997 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898758.0 ave 898758 max 898758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898758 Ave neighs/atom = 224.68950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.133966094299, Press = -0.314346926097086 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13851.158 -13851.158 -14007.228 -14007.228 301.92832 301.92832 47885.534 47885.534 187.58837 187.58837 35000 -13855.005 -13855.005 -14005.412 -14005.412 290.97227 290.97227 47891.796 47891.796 34.507898 34.507898 Loop time of 90.9014 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.250 hours/ns, 11.001 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.932 | 89.932 | 89.932 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19635 | 0.19635 | 0.19635 | 0.0 | 0.22 Output | 0.00017754 | 0.00017754 | 0.00017754 | 0.0 | 0.00 Modify | 0.6726 | 0.6726 | 0.6726 | 0.0 | 0.74 Other | | 0.1002 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898796.0 ave 898796 max 898796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898796 Ave neighs/atom = 224.69900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.082309367346, Press = -1.98730404232332 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.724884 ghost atom cutoff = 8.724884 binsize = 4.362442, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.72488399972482 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13855.005 -13855.005 -14005.412 -14005.412 290.97227 290.97227 47891.796 47891.796 34.507898 34.507898 36000 -13851.988 -13851.988 -14004.694 -14004.694 295.42064 295.42064 47892.931 47892.931 30.017852 30.017852 Loop time of 91.0003 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.278 hours/ns, 10.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.033 | 90.033 | 90.033 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19563 | 0.19563 | 0.19563 | 0.0 | 0.21 Output | 0.00017703 | 0.00017703 | 0.00017703 | 0.0 | 0.00 Modify | 0.67026 | 0.67026 | 0.67026 | 0.0 | 0.74 Other | | 0.1012 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 898800.0 ave 898800 max 898800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 898800 Ave neighs/atom = 224.70000 Neighbor list builds = 0 Dangerous builds = 0 if "${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" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 47892.3312787906 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0