# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.302443556487561*${_u_distance} variable latticeconst_converted equal 3.302443556487561*1 lattice bcc ${latticeconst_converted} lattice bcc 3.30244355648756 Lattice spacing in x,y,z = 3.3024436 3.3024436 3.3024436 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.024436 33.024436 33.024436) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (33.024436 33.024436 33.024436) create_atoms CPU = 0.002 seconds variable mass_converted equal 180.9479*${_u_mass} variable mass_converted equal 180.9479*1 kim_interactions Ta WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Ta #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_LeeBaskesKim_2001_Ta__MO_644143102837_000 pair_coeff * * Ta #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 180.9479 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 36016.8901176252 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*1*${_u_distance}) variable V0_metal equal 36016.8901176252/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 36016.8901176252*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 36016.8901176252 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_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 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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_644143102837_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16109.42 -16109.42 -16180 -16180 273.15 273.15 36016.89 36016.89 2093.0904 2093.0904 1000 -16035.414 -16035.414 -16099.286 -16099.286 247.19242 247.19242 36122.36 36122.36 3791.5587 3791.5587 Loop time of 97.7594 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.155 hours/ns, 10.229 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 | 97.265 | 97.265 | 97.265 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077522 | 0.077522 | 0.077522 | 0.0 | 0.08 Output | 0.00020122 | 0.00020122 | 0.00020122 | 0.0 | 0.00 Modify | 0.35946 | 0.35946 | 0.35946 | 0.0 | 0.37 Other | | 0.05724 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 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: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16035.414 -16035.414 -16099.286 -16099.286 247.19242 247.19242 36122.36 36122.36 3791.5587 3791.5587 2000 -16035.623 -16035.623 -16107.277 -16107.277 277.30469 277.30469 36189.02 36189.02 -528.6937 -528.6937 Loop time of 99.5683 on 1 procs for 1000 steps with 2000 atoms Performance: 0.868 ns/day, 27.658 hours/ns, 10.043 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.08 | 99.08 | 99.08 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076513 | 0.076513 | 0.076513 | 0.0 | 0.08 Output | 0.00022559 | 0.00022559 | 0.00022559 | 0.0 | 0.00 Modify | 0.35423 | 0.35423 | 0.35423 | 0.0 | 0.36 Other | | 0.05769 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16035.623 -16035.623 -16107.277 -16107.277 277.30469 277.30469 36189.02 36189.02 -528.6937 -528.6937 3000 -16037.152 -16037.152 -16110.871 -16110.871 285.30233 285.30233 36164.427 36164.427 605.72719 605.72719 Loop time of 106.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.812 ns/day, 29.552 hours/ns, 9.399 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.86 | 105.86 | 105.86 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080514 | 0.080514 | 0.080514 | 0.0 | 0.08 Output | 0.00019044 | 0.00019044 | 0.00019044 | 0.0 | 0.00 Modify | 0.38769 | 0.38769 | 0.38769 | 0.0 | 0.36 Other | | 0.06009 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115980.0 ave 115980 max 115980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115980 Ave neighs/atom = 57.990000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16037.152 -16037.152 -16110.871 -16110.871 285.30233 285.30233 36164.427 36164.427 605.72719 605.72719 4000 -16035.993 -16035.993 -16106.976 -16106.976 274.70917 274.70917 36253.896 36253.896 -3854.2595 -3854.2595 Loop time of 101.877 on 1 procs for 1000 steps with 2000 atoms Performance: 0.848 ns/day, 28.299 hours/ns, 9.816 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.38 | 101.38 | 101.38 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077587 | 0.077587 | 0.077587 | 0.0 | 0.08 Output | 0.00019213 | 0.00019213 | 0.00019213 | 0.0 | 0.00 Modify | 0.36603 | 0.36603 | 0.36603 | 0.0 | 0.36 Other | | 0.0581 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16035.993 -16035.993 -16106.976 -16106.976 274.70917 274.70917 36253.896 36253.896 -3854.2595 -3854.2595 5000 -16037.116 -16037.116 -16111.469 -16111.469 287.75642 287.75642 36142.734 36142.734 1666.8632 1666.8632 Loop time of 106.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.814 ns/day, 29.471 hours/ns, 9.426 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.57 | 105.57 | 105.57 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080206 | 0.080206 | 0.080206 | 0.0 | 0.08 Output | 0.00015273 | 0.00015273 | 0.00015273 | 0.0 | 0.00 Modify | 0.38598 | 0.38598 | 0.38598 | 0.0 | 0.36 Other | | 0.06011 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 267.216668612888, Press = -532.692028485509 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16037.116 -16037.116 -16111.469 -16111.469 287.75642 287.75642 36142.734 36142.734 1666.8632 1666.8632 6000 -16037.13 -16037.13 -16110.062 -16110.062 282.25274 282.25274 36151.144 36151.144 1414.4504 1414.4504 Loop time of 107.54 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.872 hours/ns, 9.299 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.99 | 106.99 | 106.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081253 | 0.081253 | 0.081253 | 0.0 | 0.08 Output | 0.0001561 | 0.0001561 | 0.0001561 | 0.0 | 0.00 Modify | 0.41254 | 0.41254 | 0.41254 | 0.0 | 0.38 Other | | 0.06019 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115994.0 ave 115994 max 115994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115994 Ave neighs/atom = 57.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.255885086948, Press = 18.1403652517099 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16037.13 -16037.13 -16110.062 -16110.062 282.25274 282.25274 36151.144 36151.144 1414.4504 1414.4504 7000 -16037.976 -16037.976 -16105.693 -16105.693 262.07308 262.07308 36214.935 36214.935 -1800.8853 -1800.8853 Loop time of 104.246 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.957 hours/ns, 9.593 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.71 | 103.71 | 103.71 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079007 | 0.079007 | 0.079007 | 0.0 | 0.08 Output | 0.00015477 | 0.00015477 | 0.00015477 | 0.0 | 0.00 Modify | 0.39344 | 0.39344 | 0.39344 | 0.0 | 0.38 Other | | 0.05887 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.528950139432, Press = -8.94228378945469 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16037.976 -16037.976 -16105.693 -16105.693 262.07308 262.07308 36214.935 36214.935 -1800.8853 -1800.8853 8000 -16037.084 -16037.084 -16109.597 -16109.597 280.63333 280.63333 36155.22 36155.22 928.96429 928.96429 Loop time of 108.472 on 1 procs for 1000 steps with 2000 atoms Performance: 0.797 ns/day, 30.131 hours/ns, 9.219 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.91 | 107.91 | 107.91 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083161 | 0.083161 | 0.083161 | 0.0 | 0.08 Output | 0.00020145 | 0.00020145 | 0.00020145 | 0.0 | 0.00 Modify | 0.42112 | 0.42112 | 0.42112 | 0.0 | 0.39 Other | | 0.06135 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.617103394742, Press = -26.6999160022568 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16037.084 -16037.084 -16109.597 -16109.597 280.63333 280.63333 36155.22 36155.22 928.96429 928.96429 9000 -16035.631 -16035.631 -16105.202 -16105.202 269.2477 269.2477 36135.333 36135.333 2437.7893 2437.7893 Loop time of 109.722 on 1 procs for 1000 steps with 2000 atoms Performance: 0.787 ns/day, 30.478 hours/ns, 9.114 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.15 | 109.15 | 109.15 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082558 | 0.082558 | 0.082558 | 0.0 | 0.08 Output | 0.00019525 | 0.00019525 | 0.00019525 | 0.0 | 0.00 Modify | 0.42361 | 0.42361 | 0.42361 | 0.0 | 0.39 Other | | 0.06164 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.075578112863, Press = 5.47204990771708 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16035.631 -16035.631 -16105.202 -16105.202 269.2477 269.2477 36135.333 36135.333 2437.7893 2437.7893 10000 -16037.945 -16037.945 -16107.33 -16107.33 268.52844 268.52844 36167.583 36167.583 425.99088 425.99088 Loop time of 107.773 on 1 procs for 1000 steps with 2000 atoms Performance: 0.802 ns/day, 29.937 hours/ns, 9.279 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.22 | 107.22 | 107.22 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081706 | 0.081706 | 0.081706 | 0.0 | 0.08 Output | 0.00019492 | 0.00019492 | 0.00019492 | 0.0 | 0.00 Modify | 0.41424 | 0.41424 | 0.41424 | 0.0 | 0.38 Other | | 0.06049 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115978.0 ave 115978 max 115978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115978 Ave neighs/atom = 57.989000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.97077577844, Press = -10.6165956452994 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16037.945 -16037.945 -16107.33 -16107.33 268.52844 268.52844 36167.583 36167.583 425.99088 425.99088 11000 -16039.628 -16039.628 -16108.809 -16108.809 267.73695 267.73695 36165.772 36165.772 671.19114 671.19114 Loop time of 107.53 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.869 hours/ns, 9.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.97 | 106.97 | 106.97 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081239 | 0.081239 | 0.081239 | 0.0 | 0.08 Output | 0.00017634 | 0.00017634 | 0.00017634 | 0.0 | 0.00 Modify | 0.4141 | 0.4141 | 0.4141 | 0.0 | 0.39 Other | | 0.06076 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115984.0 ave 115984 max 115984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115984 Ave neighs/atom = 57.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.066216188013, Press = 9.98782927939524 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16039.628 -16039.628 -16108.809 -16108.809 267.73695 267.73695 36165.772 36165.772 671.19114 671.19114 12000 -16037.135 -16037.135 -16109.779 -16109.779 281.13951 281.13951 36194.165 36194.165 -881.3597 -881.3597 Loop time of 105.077 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.188 hours/ns, 9.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.53 | 104.53 | 104.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079773 | 0.079773 | 0.079773 | 0.0 | 0.08 Output | 0.00015319 | 0.00015319 | 0.00015319 | 0.0 | 0.00 Modify | 0.40379 | 0.40379 | 0.40379 | 0.0 | 0.38 Other | | 0.05998 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.118474837248, Press = -3.53823970871552 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16037.135 -16037.135 -16109.779 -16109.779 281.13951 281.13951 36194.165 36194.165 -881.3597 -881.3597 13000 -16036.24 -16036.24 -16106.764 -16106.764 272.9378 272.9378 36170.519 36170.519 525.32549 525.32549 Loop time of 105.797 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.388 hours/ns, 9.452 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.25 | 105.25 | 105.25 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080537 | 0.080537 | 0.080537 | 0.0 | 0.08 Output | 0.0001569 | 0.0001569 | 0.0001569 | 0.0 | 0.00 Modify | 0.40562 | 0.40562 | 0.40562 | 0.0 | 0.38 Other | | 0.06016 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.788893383971, Press = 0.221940094721378 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16036.24 -16036.24 -16106.764 -16106.764 272.9378 272.9378 36170.519 36170.519 525.32549 525.32549 14000 -16035.912 -16035.912 -16108.145 -16108.145 279.55126 279.55126 36204.696 36204.696 -1465.0556 -1465.0556 Loop time of 106.905 on 1 procs for 1000 steps with 2000 atoms Performance: 0.808 ns/day, 29.696 hours/ns, 9.354 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.35 | 106.35 | 106.35 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081706 | 0.081706 | 0.081706 | 0.0 | 0.08 Output | 0.0001549 | 0.0001549 | 0.0001549 | 0.0 | 0.00 Modify | 0.41271 | 0.41271 | 0.41271 | 0.0 | 0.39 Other | | 0.06059 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996.0 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.760857486836, Press = -3.2904287466572 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16035.912 -16035.912 -16108.145 -16108.145 279.55126 279.55126 36204.696 36204.696 -1465.0556 -1465.0556 15000 -16039.68 -16039.68 -16112.123 -16112.123 280.36324 280.36324 36162.764 36162.764 553.75102 553.75102 Loop time of 104.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.143 hours/ns, 9.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.38 | 104.38 | 104.38 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080374 | 0.080374 | 0.080374 | 0.0 | 0.08 Output | 0.00018936 | 0.00018936 | 0.00018936 | 0.0 | 0.00 Modify | 0.4012 | 0.4012 | 0.4012 | 0.0 | 0.38 Other | | 0.05961 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.613423211593, Press = -3.51564871872426 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16039.68 -16039.68 -16112.123 -16112.123 280.36324 280.36324 36162.764 36162.764 553.75102 553.75102 16000 -16036.372 -16036.372 -16103.48 -16103.48 259.71543 259.71543 36158.202 36158.202 1286.7267 1286.7267 Loop time of 105.534 on 1 procs for 1000 steps with 2000 atoms Performance: 0.819 ns/day, 29.315 hours/ns, 9.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.99 | 104.99 | 104.99 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080629 | 0.080629 | 0.080629 | 0.0 | 0.08 Output | 0.00015752 | 0.00015752 | 0.00015752 | 0.0 | 0.00 Modify | 0.40487 | 0.40487 | 0.40487 | 0.0 | 0.38 Other | | 0.05974 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992.0 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.60325262241, Press = -1.68322666712246 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16036.372 -16036.372 -16103.48 -16103.48 259.71543 259.71543 36158.202 36158.202 1286.7267 1286.7267 17000 -16037.371 -16037.371 -16110.958 -16110.958 284.7866 284.7866 36150.454 36150.454 1338.7379 1338.7379 Loop time of 107.458 on 1 procs for 1000 steps with 2000 atoms Performance: 0.804 ns/day, 29.849 hours/ns, 9.306 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.9 | 106.9 | 106.9 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081271 | 0.081271 | 0.081271 | 0.0 | 0.08 Output | 0.00015768 | 0.00015768 | 0.00015768 | 0.0 | 0.00 Modify | 0.41508 | 0.41508 | 0.41508 | 0.0 | 0.39 Other | | 0.06072 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115976.0 ave 115976 max 115976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115976 Ave neighs/atom = 57.988000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.771786884361, Press = 4.1066757855366 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16037.371 -16037.371 -16110.958 -16110.958 284.7866 284.7866 36150.454 36150.454 1338.7379 1338.7379 18000 -16036.911 -16036.911 -16108.674 -16108.674 277.72936 277.72936 36192.456 36192.456 -825.67862 -825.67862 Loop time of 106.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.518 hours/ns, 9.411 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.72 | 105.72 | 105.72 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080375 | 0.080375 | 0.080375 | 0.0 | 0.08 Output | 0.00015517 | 0.00015517 | 0.00015517 | 0.0 | 0.00 Modify | 0.40268 | 0.40268 | 0.40268 | 0.0 | 0.38 Other | | 0.05986 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992.0 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.778425219964, Press = 0.0110996384893629 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16036.911 -16036.911 -16108.674 -16108.674 277.72936 277.72936 36192.456 36192.456 -825.67862 -825.67862 19000 -16038.329 -16038.329 -16110.609 -16110.609 279.73112 279.73112 36168.229 36168.229 411.09111 411.09111 Loop time of 106.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.610 hours/ns, 9.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.05 | 106.05 | 106.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080138 | 0.080138 | 0.080138 | 0.0 | 0.08 Output | 0.00015427 | 0.00015427 | 0.00015427 | 0.0 | 0.00 Modify | 0.4076 | 0.4076 | 0.4076 | 0.0 | 0.38 Other | | 0.06016 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992.0 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.764134542768, Press = 0.104909265158849 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16038.329 -16038.329 -16110.609 -16110.609 279.73112 279.73112 36168.229 36168.229 411.09111 411.09111 20000 -16037.502 -16037.502 -16107.307 -16107.307 270.15258 270.15258 36189.175 36189.175 -476.4855 -476.4855 Loop time of 104.891 on 1 procs for 1000 steps with 2000 atoms Performance: 0.824 ns/day, 29.136 hours/ns, 9.534 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.35 | 104.35 | 104.35 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07995 | 0.07995 | 0.07995 | 0.0 | 0.08 Output | 0.00021259 | 0.00021259 | 0.00021259 | 0.0 | 0.00 Modify | 0.40009 | 0.40009 | 0.40009 | 0.0 | 0.38 Other | | 0.05949 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996.0 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.674911138658, Press = -1.68398105560199 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16037.502 -16037.502 -16107.307 -16107.307 270.15258 270.15258 36189.175 36189.175 -476.4855 -476.4855 21000 -16036.958 -16036.958 -16104.186 -16104.186 260.18245 260.18245 36193.031 36193.031 -579.57168 -579.57168 Loop time of 106.618 on 1 procs for 1000 steps with 2000 atoms Performance: 0.810 ns/day, 29.616 hours/ns, 9.379 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.06 | 106.06 | 106.06 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081515 | 0.081515 | 0.081515 | 0.0 | 0.08 Output | 0.00024171 | 0.00024171 | 0.00024171 | 0.0 | 0.00 Modify | 0.41372 | 0.41372 | 0.41372 | 0.0 | 0.39 Other | | 0.06057 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115988.0 ave 115988 max 115988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115988 Ave neighs/atom = 57.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.717750254748, Press = -0.633008453034798 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16036.958 -16036.958 -16104.186 -16104.186 260.18245 260.18245 36193.031 36193.031 -579.57168 -579.57168 22000 -16039.506 -16039.506 -16110.606 -16110.606 275.16525 275.16525 36132.267 36132.267 2279.8687 2279.8687 Loop time of 103.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.835 ns/day, 28.744 hours/ns, 9.664 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.94 | 102.94 | 102.94 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079789 | 0.079789 | 0.079789 | 0.0 | 0.08 Output | 0.00018347 | 0.00018347 | 0.00018347 | 0.0 | 0.00 Modify | 0.39402 | 0.39402 | 0.39402 | 0.0 | 0.38 Other | | 0.05937 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.711277331418, Press = -5.24487651488433 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16039.506 -16039.506 -16110.606 -16110.606 275.16525 275.16525 36132.267 36132.267 2279.8687 2279.8687 23000 -16038.198 -16038.198 -16109.858 -16109.858 277.33079 277.33079 36172.394 36172.394 210.63067 210.63067 Loop time of 107.826 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.952 hours/ns, 9.274 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.27 | 107.27 | 107.27 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081543 | 0.081543 | 0.081543 | 0.0 | 0.08 Output | 0.00021397 | 0.00021397 | 0.00021397 | 0.0 | 0.00 Modify | 0.41497 | 0.41497 | 0.41497 | 0.0 | 0.38 Other | | 0.06028 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996.0 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.699758038234, Press = 1.02214556913996 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16038.198 -16038.198 -16109.858 -16109.858 277.33079 277.33079 36172.394 36172.394 210.63067 210.63067 24000 -16036.898 -16036.898 -16110.692 -16110.692 285.59 285.59 36143.28 36143.28 1774.7242 1774.7242 Loop time of 103.766 on 1 procs for 1000 steps with 2000 atoms Performance: 0.833 ns/day, 28.824 hours/ns, 9.637 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.23 | 103.23 | 103.23 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079593 | 0.079593 | 0.079593 | 0.0 | 0.08 Output | 0.00015207 | 0.00015207 | 0.00015207 | 0.0 | 0.00 Modify | 0.39526 | 0.39526 | 0.39526 | 0.0 | 0.38 Other | | 0.0595 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.724439748686, Press = 0.964271592605626 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16036.898 -16036.898 -16110.692 -16110.692 285.59 285.59 36143.28 36143.28 1774.7242 1774.7242 25000 -16034.721 -16034.721 -16106.938 -16106.938 279.48478 279.48478 36174.091 36174.091 401.24537 401.24537 Loop time of 102.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.842 ns/day, 28.493 hours/ns, 9.749 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.05 | 102.05 | 102.05 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078738 | 0.078738 | 0.078738 | 0.0 | 0.08 Output | 0.00016307 | 0.00016307 | 0.00016307 | 0.0 | 0.00 Modify | 0.38705 | 0.38705 | 0.38705 | 0.0 | 0.38 Other | | 0.05924 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996.0 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.814893903766, Press = 0.525582647191521 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16034.721 -16034.721 -16106.938 -16106.938 279.48478 279.48478 36174.091 36174.091 401.24537 401.24537 26000 -16040.861 -16040.861 -16109.144 -16109.144 264.26063 264.26063 36245.139 36245.139 -3691.5598 -3691.5598 Loop time of 99.6595 on 1 procs for 1000 steps with 2000 atoms Performance: 0.867 ns/day, 27.683 hours/ns, 10.034 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.156 | 99.156 | 99.156 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076441 | 0.076441 | 0.076441 | 0.0 | 0.08 Output | 0.00015543 | 0.00015543 | 0.00015543 | 0.0 | 0.00 Modify | 0.37038 | 0.37038 | 0.37038 | 0.0 | 0.37 Other | | 0.05695 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992.0 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.776557008355, Press = -0.261507161749401 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16040.861 -16040.861 -16109.144 -16109.144 264.26063 264.26063 36245.139 36245.139 -3691.5598 -3691.5598 27000 -16032.722 -16032.722 -16105.662 -16105.662 282.28488 282.28488 36158.879 36158.879 1346.1401 1346.1401 Loop time of 103.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.839 ns/day, 28.615 hours/ns, 9.708 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.49 | 102.49 | 102.49 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078872 | 0.078872 | 0.078872 | 0.0 | 0.08 Output | 0.00028928 | 0.00028928 | 0.00028928 | 0.0 | 0.00 Modify | 0.38978 | 0.38978 | 0.38978 | 0.0 | 0.38 Other | | 0.05863 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115992.0 ave 115992 max 115992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115992 Ave neighs/atom = 57.996000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.820625411381, Press = -0.802443854144173 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16032.722 -16032.722 -16105.662 -16105.662 282.28488 282.28488 36158.879 36158.879 1346.1401 1346.1401 28000 -16037.005 -16037.005 -16106.183 -16106.183 267.72432 267.72432 36170.06 36170.06 590.16024 590.16024 Loop time of 103.093 on 1 procs for 1000 steps with 2000 atoms Performance: 0.838 ns/day, 28.637 hours/ns, 9.700 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.57 | 102.57 | 102.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078651 | 0.078651 | 0.078651 | 0.0 | 0.08 Output | 0.00015369 | 0.00015369 | 0.00015369 | 0.0 | 0.00 Modify | 0.38682 | 0.38682 | 0.38682 | 0.0 | 0.38 Other | | 0.05888 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996.0 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.878220833076, Press = 0.257322209774224 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16037.005 -16037.005 -16106.183 -16106.183 267.72432 267.72432 36170.06 36170.06 590.16024 590.16024 29000 -16037.876 -16037.876 -16106.156 -16106.156 264.25268 264.25268 36205.788 36205.788 -1259.7463 -1259.7463 Loop time of 105.57 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.325 hours/ns, 9.472 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.02 | 105.02 | 105.02 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080267 | 0.080267 | 0.080267 | 0.0 | 0.08 Output | 0.00015043 | 0.00015043 | 0.00015043 | 0.0 | 0.00 Modify | 0.40581 | 0.40581 | 0.40581 | 0.0 | 0.38 Other | | 0.06047 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115982.0 ave 115982 max 115982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115982 Ave neighs/atom = 57.991000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.8569328641, Press = 0.222560231273843 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16037.876 -16037.876 -16106.156 -16106.156 264.25268 264.25268 36205.788 36205.788 -1259.7463 -1259.7463 30000 -16036.882 -16036.882 -16107.121 -16107.121 271.82959 271.82959 36226.185 36226.185 -2324.7877 -2324.7877 Loop time of 105.293 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.248 hours/ns, 9.497 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.76 | 104.76 | 104.76 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079197 | 0.079197 | 0.079197 | 0.0 | 0.08 Output | 0.00052904 | 0.00052904 | 0.00052904 | 0.0 | 0.00 Modify | 0.3974 | 0.3974 | 0.3974 | 0.0 | 0.38 Other | | 0.05916 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115972.0 ave 115972 max 115972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115972 Ave neighs/atom = 57.986000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.877051630331, Press = -1.45922523626661 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16036.882 -16036.882 -16107.121 -16107.121 271.82959 271.82959 36226.185 36226.185 -2324.7877 -2324.7877 31000 -16038.097 -16038.097 -16108.222 -16108.222 271.39248 271.39248 36177.285 36177.285 59.196837 59.196837 Loop time of 104.284 on 1 procs for 1000 steps with 2000 atoms Performance: 0.829 ns/day, 28.968 hours/ns, 9.589 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.75 | 103.75 | 103.75 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079748 | 0.079748 | 0.079748 | 0.0 | 0.08 Output | 0.00019861 | 0.00019861 | 0.00019861 | 0.0 | 0.00 Modify | 0.39927 | 0.39927 | 0.39927 | 0.0 | 0.38 Other | | 0.05918 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.9382228853, Press = -2.51907594527448 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16038.097 -16038.097 -16108.222 -16108.222 271.39248 271.39248 36177.285 36177.285 59.196837 59.196837 32000 -16036.381 -16036.381 -16109.928 -16109.928 284.6347 284.6347 36140.253 36140.253 1978.0732 1978.0732 Loop time of 105.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.821 ns/day, 29.223 hours/ns, 9.506 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.66 | 104.66 | 104.66 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079841 | 0.079841 | 0.079841 | 0.0 | 0.08 Output | 0.0001521 | 0.0001521 | 0.0001521 | 0.0 | 0.00 Modify | 0.40061 | 0.40061 | 0.40061 | 0.0 | 0.38 Other | | 0.05958 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.975370947281, Press = -0.561788350868536 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16036.381 -16036.381 -16109.928 -16109.928 284.6347 284.6347 36140.253 36140.253 1978.0732 1978.0732 33000 -16039.995 -16039.995 -16109.816 -16109.816 270.21404 270.21404 36163.489 36163.489 659.24716 659.24716 Loop time of 105.318 on 1 procs for 1000 steps with 2000 atoms Performance: 0.820 ns/day, 29.255 hours/ns, 9.495 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.77 | 104.77 | 104.77 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080122 | 0.080122 | 0.080122 | 0.0 | 0.08 Output | 0.00015549 | 0.00015549 | 0.00015549 | 0.0 | 0.00 Modify | 0.40576 | 0.40576 | 0.40576 | 0.0 | 0.39 Other | | 0.06041 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115996.0 ave 115996 max 115996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115996 Ave neighs/atom = 57.998000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.938792480278, Press = 0.396225638427356 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16039.995 -16039.995 -16109.816 -16109.816 270.21404 270.21404 36163.489 36163.489 659.24716 659.24716 34000 -16035.225 -16035.225 -16107.785 -16107.785 280.81477 280.81477 36159.054 36159.054 1211.6792 1211.6792 Loop time of 105.879 on 1 procs for 1000 steps with 2000 atoms Performance: 0.816 ns/day, 29.411 hours/ns, 9.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.34 | 105.34 | 105.34 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080268 | 0.080268 | 0.080268 | 0.0 | 0.08 Output | 0.00015772 | 0.00015772 | 0.00015772 | 0.0 | 0.00 Modify | 0.40396 | 0.40396 | 0.40396 | 0.0 | 0.38 Other | | 0.05963 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.8767136934, Press = 1.19864547347931 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16035.225 -16035.225 -16107.785 -16107.785 280.81477 280.81477 36159.054 36159.054 1211.6792 1211.6792 35000 -16038.139 -16038.139 -16108.207 -16108.207 271.16808 271.16808 36206.706 36206.706 -1454.6562 -1454.6562 Loop time of 105.724 on 1 procs for 1000 steps with 2000 atoms Performance: 0.817 ns/day, 29.368 hours/ns, 9.459 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.18 | 105.18 | 105.18 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080534 | 0.080534 | 0.080534 | 0.0 | 0.08 Output | 0.00015487 | 0.00015487 | 0.00015487 | 0.0 | 0.00 Modify | 0.40254 | 0.40254 | 0.40254 | 0.0 | 0.38 Other | | 0.05985 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115990.0 ave 115990 max 115990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115990 Ave neighs/atom = 57.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.953850325913, Press = 0.203793973394433 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.704 | 3.704 | 3.704 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16038.139 -16038.139 -16108.207 -16108.207 271.16808 271.16808 36206.706 36206.706 -1454.6562 -1454.6562 36000 -16036.22 -16036.22 -16107.653 -16107.653 276.45622 276.45622 36192.141 36192.141 -504.64523 -504.64523 Loop time of 101.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.855 ns/day, 28.079 hours/ns, 9.893 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.57 | 100.57 | 100.57 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076761 | 0.076761 | 0.076761 | 0.0 | 0.08 Output | 0.00015266 | 0.00015266 | 0.00015266 | 0.0 | 0.00 Modify | 0.37798 | 0.37798 | 0.37798 | 0.0 | 0.37 Other | | 0.05848 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 115986.0 ave 115986 max 115986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 115986 Ave neighs/atom = 57.993000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 36178.9781540977 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0