# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1465589627623562*${_u_distance} variable latticeconst_converted equal 3.1465589627623562*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14655896276236 Lattice spacing in x,y,z = 3.146559 3.146559 3.146559 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0 0 0) to (31.46559 31.46559 31.46559) create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Mo #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_002 pair_coeff * * Mo #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31153.5557782513 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31153.5557782513*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31153.5557782513 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_486450342170_002#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 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13544.253 -13544.253 -13620 -13620 293.15 293.15 31153.556 31153.556 2597.0512 2597.0512 1000 -13466.535 -13466.535 -13550.29 -13550.29 324.14147 324.14147 31319.392 31319.392 -1457.4221 -1457.4221 Loop time of 16.8483 on 1 procs for 1000 steps with 2000 atoms Performance: 5.128 ns/day, 4.680 hours/ns, 59.353 timesteps/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 | 16.766 | 16.766 | 16.766 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015277 | 0.015277 | 0.015277 | 0.0 | 0.09 Output | 0.00013643 | 0.00013643 | 0.00013643 | 0.0 | 0.00 Modify | 0.060682 | 0.060682 | 0.060682 | 0.0 | 0.36 Other | | 0.005771 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 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: 128000 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13466.535 -13466.535 -13550.29 -13550.29 324.14147 324.14147 31319.392 31319.392 -1457.4221 -1457.4221 2000 -13465.242 -13465.242 -13540.836 -13540.836 292.55774 292.55774 31347.211 31347.211 -2273.3562 -2273.3562 Loop time of 21.2492 on 1 procs for 1000 steps with 2000 atoms Performance: 4.066 ns/day, 5.903 hours/ns, 47.061 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.169 | 21.169 | 21.169 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014983 | 0.014983 | 0.014983 | 0.0 | 0.07 Output | 0.00014995 | 0.00014995 | 0.00014995 | 0.0 | 0.00 Modify | 0.059513 | 0.059513 | 0.059513 | 0.0 | 0.28 Other | | 0.005288 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133418 ave 133418 max 133418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133418 Ave neighs/atom = 66.709 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13465.242 -13465.242 -13540.836 -13540.836 292.55774 292.55774 31347.211 31347.211 -2273.3562 -2273.3562 3000 -13468.503 -13468.503 -13541.907 -13541.907 284.08219 284.08219 31308.838 31308.838 336.66278 336.66278 Loop time of 21.401 on 1 procs for 1000 steps with 2000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.727 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.321 | 21.321 | 21.321 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015134 | 0.015134 | 0.015134 | 0.0 | 0.07 Output | 7.6774e-05 | 7.6774e-05 | 7.6774e-05 | 0.0 | 0.00 Modify | 0.059508 | 0.059508 | 0.059508 | 0.0 | 0.28 Other | | 0.005314 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133796 ave 133796 max 133796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133796 Ave neighs/atom = 66.898 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13468.503 -13468.503 -13541.907 -13541.907 284.08219 284.08219 31308.838 31308.838 336.66278 336.66278 4000 -13464.3 -13464.3 -13542.541 -13542.541 302.80252 302.80252 31292.24 31292.24 1900.2399 1900.2399 Loop time of 21.6624 on 1 procs for 1000 steps with 2000 atoms Performance: 3.988 ns/day, 6.017 hours/ns, 46.163 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.582 | 21.582 | 21.582 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015215 | 0.015215 | 0.015215 | 0.0 | 0.07 Output | 0.00013127 | 0.00013127 | 0.00013127 | 0.0 | 0.00 Modify | 0.05963 | 0.05963 | 0.05963 | 0.0 | 0.28 Other | | 0.005344 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134438 ave 134438 max 134438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134438 Ave neighs/atom = 67.219 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13464.3 -13464.3 -13542.541 -13542.541 302.80252 302.80252 31292.24 31292.24 1900.2399 1900.2399 5000 -13468.787 -13468.787 -13541.849 -13541.849 282.7609 282.7609 31300.753 31300.753 803.05808 803.05808 Loop time of 21.5846 on 1 procs for 1000 steps with 2000 atoms Performance: 4.003 ns/day, 5.996 hours/ns, 46.329 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.504 | 21.504 | 21.504 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015175 | 0.015175 | 0.015175 | 0.0 | 0.07 Output | 4.5124e-05 | 4.5124e-05 | 4.5124e-05 | 0.0 | 0.00 Modify | 0.060193 | 0.060193 | 0.060193 | 0.0 | 0.28 Other | | 0.00545 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134596 ave 134596 max 134596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134596 Ave neighs/atom = 67.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.373430243667, Press = -222.933509089628 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13468.787 -13468.787 -13541.849 -13541.849 282.7609 282.7609 31300.753 31300.753 803.05808 803.05808 6000 -13464.873 -13464.873 -13543.819 -13543.819 305.52641 305.52641 31337.798 31337.798 -2248.6618 -2248.6618 Loop time of 21.7113 on 1 procs for 1000 steps with 2000 atoms Performance: 3.979 ns/day, 6.031 hours/ns, 46.059 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.628 | 21.628 | 21.628 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014968 | 0.014968 | 0.014968 | 0.0 | 0.07 Output | 5.0275e-05 | 5.0275e-05 | 5.0275e-05 | 0.0 | 0.00 Modify | 0.062278 | 0.062278 | 0.062278 | 0.0 | 0.29 Other | | 0.005521 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134744 ave 134744 max 134744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134744 Ave neighs/atom = 67.372 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.364163984679, Press = -18.6597748254283 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13464.873 -13464.873 -13543.819 -13543.819 305.52641 305.52641 31337.798 31337.798 -2248.6618 -2248.6618 7000 -13466.422 -13466.422 -13541.647 -13541.647 291.13015 291.13015 31324.479 31324.479 -892.42218 -892.42218 Loop time of 21.6074 on 1 procs for 1000 steps with 2000 atoms Performance: 3.999 ns/day, 6.002 hours/ns, 46.280 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.525 | 21.525 | 21.525 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015005 | 0.015005 | 0.015005 | 0.0 | 0.07 Output | 5.5764e-05 | 5.5764e-05 | 5.5764e-05 | 0.0 | 0.00 Modify | 0.06189 | 0.06189 | 0.06189 | 0.0 | 0.29 Other | | 0.005497 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134060 ave 134060 max 134060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134060 Ave neighs/atom = 67.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.736519692434, Press = 12.419614386604 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13466.422 -13466.422 -13541.647 -13541.647 291.13015 291.13015 31324.479 31324.479 -892.42218 -892.42218 8000 -13466.433 -13466.433 -13542.271 -13542.271 293.49948 293.49948 31297.751 31297.751 1203.0097 1203.0097 Loop time of 21.5911 on 1 procs for 1000 steps with 2000 atoms Performance: 4.002 ns/day, 5.998 hours/ns, 46.315 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.509 | 21.509 | 21.509 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014958 | 0.014958 | 0.014958 | 0.0 | 0.07 Output | 5.1026e-05 | 5.1026e-05 | 5.1026e-05 | 0.0 | 0.00 Modify | 0.061751 | 0.061751 | 0.061751 | 0.0 | 0.29 Other | | 0.005483 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134256 ave 134256 max 134256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134256 Ave neighs/atom = 67.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.920049711536, Press = 7.15571921866168 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13466.433 -13466.433 -13542.271 -13542.271 293.49948 293.49948 31297.751 31297.751 1203.0097 1203.0097 9000 -13465.356 -13465.356 -13538.496 -13538.496 283.06032 283.06032 31295.802 31295.802 1693.6281 1693.6281 Loop time of 21.653 on 1 procs for 1000 steps with 2000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.183 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.571 | 21.571 | 21.571 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014945 | 0.014945 | 0.014945 | 0.0 | 0.07 Output | 3.9033e-05 | 3.9033e-05 | 3.9033e-05 | 0.0 | 0.00 Modify | 0.061728 | 0.061728 | 0.061728 | 0.0 | 0.29 Other | | 0.005494 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134584 ave 134584 max 134584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134584 Ave neighs/atom = 67.292 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.914631380452, Press = -3.29318724581643 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13465.356 -13465.356 -13538.496 -13538.496 283.06032 283.06032 31295.802 31295.802 1693.6281 1693.6281 10000 -13468.603 -13468.603 -13543.332 -13543.332 289.20977 289.20977 31343.245 31343.245 -2797.7931 -2797.7931 Loop time of 21.6329 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.226 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.551 | 21.551 | 21.551 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014987 | 0.014987 | 0.014987 | 0.0 | 0.07 Output | 3.714e-05 | 3.714e-05 | 3.714e-05 | 0.0 | 0.00 Modify | 0.061754 | 0.061754 | 0.061754 | 0.0 | 0.29 Other | | 0.005478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134950 ave 134950 max 134950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134950 Ave neighs/atom = 67.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.681803192819, Press = -10.5232599739643 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13468.603 -13468.603 -13543.332 -13543.332 289.20977 289.20977 31343.245 31343.245 -2797.7931 -2797.7931 11000 -13465.458 -13465.458 -13541.363 -13541.363 293.76279 293.76279 31342.192 31342.192 -2303.9059 -2303.9059 Loop time of 21.6472 on 1 procs for 1000 steps with 2000 atoms Performance: 3.991 ns/day, 6.013 hours/ns, 46.195 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.565 | 21.565 | 21.565 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014981 | 0.014981 | 0.014981 | 0.0 | 0.07 Output | 5.6727e-05 | 5.6727e-05 | 5.6727e-05 | 0.0 | 0.00 Modify | 0.06183 | 0.06183 | 0.06183 | 0.0 | 0.29 Other | | 0.005477 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133926 ave 133926 max 133926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133926 Ave neighs/atom = 66.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.342583866454, Press = 7.35915759185587 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13465.458 -13465.458 -13541.363 -13541.363 293.76279 293.76279 31342.192 31342.192 -2303.9059 -2303.9059 12000 -13467.458 -13467.458 -13540.334 -13540.334 282.03764 282.03764 31288.303 31288.303 2197.2123 2197.2123 Loop time of 21.5361 on 1 procs for 1000 steps with 2000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.434 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.454 | 21.454 | 21.454 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015029 | 0.015029 | 0.015029 | 0.0 | 0.07 Output | 3.713e-05 | 3.713e-05 | 3.713e-05 | 0.0 | 0.00 Modify | 0.061774 | 0.061774 | 0.061774 | 0.0 | 0.29 Other | | 0.005483 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134002 ave 134002 max 134002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134002 Ave neighs/atom = 67.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.341170557885, Press = 5.17730084809658 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13467.458 -13467.458 -13540.334 -13540.334 282.03764 282.03764 31288.303 31288.303 2197.2123 2197.2123 13000 -13462.034 -13462.034 -13539.784 -13539.784 300.90238 300.90238 31308.569 31308.569 859.98895 859.98895 Loop time of 21.6858 on 1 procs for 1000 steps with 2000 atoms Performance: 3.984 ns/day, 6.024 hours/ns, 46.113 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.604 | 21.604 | 21.604 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014878 | 0.014878 | 0.014878 | 0.0 | 0.07 Output | 3.8382e-05 | 3.8382e-05 | 3.8382e-05 | 0.0 | 0.00 Modify | 0.061789 | 0.061789 | 0.061789 | 0.0 | 0.28 Other | | 0.005473 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135104 ave 135104 max 135104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135104 Ave neighs/atom = 67.552 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.605328980743, Press = -0.15073480311837 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13462.034 -13462.034 -13539.784 -13539.784 300.90238 300.90238 31308.569 31308.569 859.98895 859.98895 14000 -13467.531 -13467.531 -13542.987 -13542.987 292.02088 292.02088 31310.888 31310.888 -88.358991 -88.358991 Loop time of 21.7109 on 1 procs for 1000 steps with 2000 atoms Performance: 3.980 ns/day, 6.031 hours/ns, 46.060 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.629 | 21.629 | 21.629 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015022 | 0.015022 | 0.015022 | 0.0 | 0.07 Output | 5.6747e-05 | 5.6747e-05 | 5.6747e-05 | 0.0 | 0.00 Modify | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.28 Other | | 0.00548 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134604 ave 134604 max 134604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134604 Ave neighs/atom = 67.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.746494616656, Press = 1.07331215108436 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13467.531 -13467.531 -13542.987 -13542.987 292.02088 292.02088 31310.888 31310.888 -88.358991 -88.358991 15000 -13467.506 -13467.506 -13543.07 -13543.07 292.43916 292.43916 31294.752 31294.752 1409.5494 1409.5494 Loop time of 21.6327 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.009 hours/ns, 46.226 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.55 | 21.55 | 21.55 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014946 | 0.014946 | 0.014946 | 0.0 | 0.07 Output | 3.7861e-05 | 3.7861e-05 | 3.7861e-05 | 0.0 | 0.00 Modify | 0.061776 | 0.061776 | 0.061776 | 0.0 | 0.29 Other | | 0.005453 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134568 ave 134568 max 134568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134568 Ave neighs/atom = 67.284 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.704008374877, Press = 1.46839282933277 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13467.506 -13467.506 -13543.07 -13543.07 292.43916 292.43916 31294.752 31294.752 1409.5494 1409.5494 16000 -13466.663 -13466.663 -13542.88 -13542.88 294.96561 294.96561 31293.367 31293.367 1541.7896 1541.7896 Loop time of 21.6507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.991 ns/day, 6.014 hours/ns, 46.188 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.568 | 21.568 | 21.568 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014993 | 0.014993 | 0.014993 | 0.0 | 0.07 Output | 3.8462e-05 | 3.8462e-05 | 3.8462e-05 | 0.0 | 0.00 Modify | 0.06178 | 0.06178 | 0.06178 | 0.0 | 0.29 Other | | 0.005489 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134684 ave 134684 max 134684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134684 Ave neighs/atom = 67.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.382567854675, Press = -3.79124566271593 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13466.663 -13466.663 -13542.88 -13542.88 294.96561 294.96561 31293.367 31293.367 1541.7896 1541.7896 17000 -13469.026 -13469.026 -13543.881 -13543.881 289.69962 289.69962 31343.087 31343.087 -2794.27 -2794.27 Loop time of 21.6279 on 1 procs for 1000 steps with 2000 atoms Performance: 3.995 ns/day, 6.008 hours/ns, 46.237 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.546 | 21.546 | 21.546 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 0.07 Output | 5.6857e-05 | 5.6857e-05 | 5.6857e-05 | 0.0 | 0.00 Modify | 0.061739 | 0.061739 | 0.061739 | 0.0 | 0.29 Other | | 0.005486 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134476 ave 134476 max 134476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134476 Ave neighs/atom = 67.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.313118733202, Press = -3.7030515620553 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13469.026 -13469.026 -13543.881 -13543.881 289.69962 289.69962 31343.087 31343.087 -2794.27 -2794.27 18000 -13465.126 -13465.126 -13541.011 -13541.011 293.68336 293.68336 31337.548 31337.548 -1962.7755 -1962.7755 Loop time of 21.5531 on 1 procs for 1000 steps with 2000 atoms Performance: 4.009 ns/day, 5.987 hours/ns, 46.397 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.471 | 21.471 | 21.471 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015045 | 0.015045 | 0.015045 | 0.0 | 0.07 Output | 3.7972e-05 | 3.7972e-05 | 3.7972e-05 | 0.0 | 0.00 Modify | 0.061753 | 0.061753 | 0.061753 | 0.0 | 0.29 Other | | 0.005472 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133760 ave 133760 max 133760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133760 Ave neighs/atom = 66.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.13398293343, Press = 3.66224130721171 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13465.126 -13465.126 -13541.011 -13541.011 293.68336 293.68336 31337.548 31337.548 -1962.7755 -1962.7755 19000 -13466.308 -13466.308 -13544.824 -13544.824 303.86265 303.86265 31297.059 31297.059 1060.9879 1060.9879 Loop time of 21.4981 on 1 procs for 1000 steps with 2000 atoms Performance: 4.019 ns/day, 5.972 hours/ns, 46.516 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.416 | 21.416 | 21.416 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014944 | 0.014944 | 0.014944 | 0.0 | 0.07 Output | 4.4072e-05 | 4.4072e-05 | 4.4072e-05 | 0.0 | 0.00 Modify | 0.061715 | 0.061715 | 0.061715 | 0.0 | 0.29 Other | | 0.005464 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134242 ave 134242 max 134242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134242 Ave neighs/atom = 67.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.985460661525, Press = 2.10560242163043 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13466.308 -13466.308 -13544.824 -13544.824 303.86265 303.86265 31297.059 31297.059 1060.9879 1060.9879 20000 -13462.952 -13462.952 -13540.492 -13540.492 300.0876 300.0876 31307.132 31307.132 863.60583 863.60583 Loop time of 21.6102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.274 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.528 | 21.528 | 21.528 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.07 Output | 4.0325e-05 | 4.0325e-05 | 4.0325e-05 | 0.0 | 0.00 Modify | 0.061731 | 0.061731 | 0.061731 | 0.0 | 0.29 Other | | 0.005478 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134366 ave 134366 max 134366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134366 Ave neighs/atom = 67.183 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.951364899858, Press = -1.2903707881934 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13462.952 -13462.952 -13540.492 -13540.492 300.0876 300.0876 31307.132 31307.132 863.60583 863.60583 21000 -13467.836 -13467.836 -13544.01 -13544.01 294.79925 294.79925 31353.09 31353.09 -3513.3062 -3513.3062 Loop time of 21.5922 on 1 procs for 1000 steps with 2000 atoms Performance: 4.001 ns/day, 5.998 hours/ns, 46.313 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.51 | 21.51 | 21.51 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014955 | 0.014955 | 0.014955 | 0.0 | 0.07 Output | 3.9214e-05 | 3.9214e-05 | 3.9214e-05 | 0.0 | 0.00 Modify | 0.061742 | 0.061742 | 0.061742 | 0.0 | 0.29 Other | | 0.005468 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134466 ave 134466 max 134466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134466 Ave neighs/atom = 67.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.123699519118, Press = -2.73027909688806 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13467.836 -13467.836 -13544.01 -13544.01 294.79925 294.79925 31353.09 31353.09 -3513.3062 -3513.3062 22000 -13462.808 -13462.808 -13539.901 -13539.901 298.35761 298.35761 31354.14 31354.14 -3121.0138 -3121.0138 Loop time of 21.5016 on 1 procs for 1000 steps with 2000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.508 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.419 | 21.419 | 21.419 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014961 | 0.014961 | 0.014961 | 0.0 | 0.07 Output | 4.9022e-05 | 4.9022e-05 | 4.9022e-05 | 0.0 | 0.00 Modify | 0.061806 | 0.061806 | 0.061806 | 0.0 | 0.29 Other | | 0.005488 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133666 ave 133666 max 133666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133666 Ave neighs/atom = 66.833 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.229379483002, Press = 4.57051175649172 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13462.808 -13462.808 -13539.901 -13539.901 298.35761 298.35761 31354.14 31354.14 -3121.0138 -3121.0138 23000 -13466.789 -13466.789 -13542.686 -13542.686 293.73145 293.73145 31287.958 31287.958 1982.0789 1982.0789 Loop time of 21.5065 on 1 procs for 1000 steps with 2000 atoms Performance: 4.017 ns/day, 5.974 hours/ns, 46.497 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.424 | 21.424 | 21.424 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01496 | 0.01496 | 0.01496 | 0.0 | 0.07 Output | 3.8783e-05 | 3.8783e-05 | 3.8783e-05 | 0.0 | 0.00 Modify | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.29 Other | | 0.005494 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133954 ave 133954 max 133954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133954 Ave neighs/atom = 66.977 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.260089807082, Press = 2.08947684385179 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13466.789 -13466.789 -13542.686 -13542.686 293.73145 293.73145 31287.958 31287.958 1982.0789 1982.0789 24000 -13469.46 -13469.46 -13543.873 -13543.873 287.98485 287.98485 31296.763 31296.763 1069.6253 1069.6253 Loop time of 21.6404 on 1 procs for 1000 steps with 2000 atoms Performance: 3.993 ns/day, 6.011 hours/ns, 46.210 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.558 | 21.558 | 21.558 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014942 | 0.014942 | 0.014942 | 0.0 | 0.07 Output | 3.6689e-05 | 3.6689e-05 | 3.6689e-05 | 0.0 | 0.00 Modify | 0.061827 | 0.061827 | 0.061827 | 0.0 | 0.29 Other | | 0.005453 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134614 ave 134614 max 134614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134614 Ave neighs/atom = 67.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.301491458824, Press = -0.955821459507212 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13469.46 -13469.46 -13543.873 -13543.873 287.98485 287.98485 31296.763 31296.763 1069.6253 1069.6253 25000 -13466.225 -13466.225 -13540.79 -13540.79 288.57487 288.57487 31330.161 31330.161 -1216.5654 -1216.5654 Loop time of 21.6898 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.025 hours/ns, 46.105 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.608 | 21.608 | 21.608 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014939 | 0.014939 | 0.014939 | 0.0 | 0.07 Output | 5.6616e-05 | 5.6616e-05 | 5.6616e-05 | 0.0 | 0.00 Modify | 0.061767 | 0.061767 | 0.061767 | 0.0 | 0.28 Other | | 0.005474 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134410 ave 134410 max 134410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134410 Ave neighs/atom = 67.205 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.24999175406, Press = -0.766104650056357 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13466.225 -13466.225 -13540.79 -13540.79 288.57487 288.57487 31330.161 31330.161 -1216.5654 -1216.5654 26000 -13467.675 -13467.675 -13542.516 -13542.516 289.6396 289.6396 31330.56 31330.56 -1500.4589 -1500.4589 Loop time of 21.6122 on 1 procs for 1000 steps with 2000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.270 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.53 | 21.53 | 21.53 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.015004 | 0.015004 | 0.015004 | 0.0 | 0.07 Output | 3.8161e-05 | 3.8161e-05 | 3.8161e-05 | 0.0 | 0.00 Modify | 0.061743 | 0.061743 | 0.061743 | 0.0 | 0.29 Other | | 0.005458 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134260 ave 134260 max 134260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134260 Ave neighs/atom = 67.13 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.107728538629, Press = 2.41477273202388 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13467.675 -13467.675 -13542.516 -13542.516 289.6396 289.6396 31330.56 31330.56 -1500.4589 -1500.4589 27000 -13467.799 -13467.799 -13542.571 -13542.571 289.37831 289.37831 31250.699 31250.699 5152.808 5152.808 Loop time of 21.613 on 1 procs for 1000 steps with 2000 atoms Performance: 3.998 ns/day, 6.004 hours/ns, 46.268 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.531 | 21.531 | 21.531 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01505 | 0.01505 | 0.01505 | 0.0 | 0.07 Output | 3.8041e-05 | 3.8041e-05 | 3.8041e-05 | 0.0 | 0.00 Modify | 0.061744 | 0.061744 | 0.061744 | 0.0 | 0.29 Other | | 0.00546 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133992 ave 133992 max 133992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133992 Ave neighs/atom = 66.996 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.08490258403, Press = 2.72859622470758 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13467.799 -13467.799 -13542.571 -13542.571 289.37831 289.37831 31250.699 31250.699 5152.808 5152.808 28000 -13467.867 -13467.867 -13542.587 -13542.587 289.17406 289.17406 31296.968 31296.968 1079.8053 1079.8053 Loop time of 21.6546 on 1 procs for 1000 steps with 2000 atoms Performance: 3.990 ns/day, 6.015 hours/ns, 46.180 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.572 | 21.572 | 21.572 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01493 | 0.01493 | 0.01493 | 0.0 | 0.07 Output | 5.6626e-05 | 5.6626e-05 | 5.6626e-05 | 0.0 | 0.00 Modify | 0.061676 | 0.061676 | 0.061676 | 0.0 | 0.28 Other | | 0.005466 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 135134 ave 135134 max 135134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 135134 Ave neighs/atom = 67.567 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.961853240212, Press = -1.00334281084071 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13467.867 -13467.867 -13542.587 -13542.587 289.17406 289.17406 31296.968 31296.968 1079.8053 1079.8053 29000 -13467.244 -13467.244 -13542.203 -13542.203 290.09848 290.09848 31332.237 31332.237 -1758.338 -1758.338 Loop time of 21.6908 on 1 procs for 1000 steps with 2000 atoms Performance: 3.983 ns/day, 6.025 hours/ns, 46.102 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.609 | 21.609 | 21.609 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.014929 | 0.014929 | 0.014929 | 0.0 | 0.07 Output | 3.9594e-05 | 3.9594e-05 | 3.9594e-05 | 0.0 | 0.00 Modify | 0.061669 | 0.061669 | 0.061669 | 0.0 | 0.28 Other | | 0.00548 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134860 ave 134860 max 134860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134860 Ave neighs/atom = 67.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 31312.2180368898 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0