# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5200000256299973*${_u_distance} variable latticeconst_converted equal 3.5200000256299973*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52000002563 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) create_atoms CPU = 0.008 seconds variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 kim_interactions Ni WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Ni #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Ni__MO_937008984446_001 pair_coeff * * Ni #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43614.2089526979 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*1*${_u_distance}) variable V0_metal equal 43614.2089526979/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43614.2089526979*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43614.2089526979 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_937008984446_001#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) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17658.806 -17658.806 -17800 -17800 273.15 273.15 43614.209 43614.209 3457.8163 3457.8163 1000 -17507.744 -17507.744 -17655.878 -17655.878 286.57528 286.57528 44136.484 44136.484 -2328.0215 -2328.0215 Loop time of 350.102 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.251 hours/ns, 2.856 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 | 349.11 | 349.11 | 349.11 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15872 | 0.15872 | 0.15872 | 0.0 | 0.05 Output | 0.0003384 | 0.0003384 | 0.0003384 | 0.0 | 0.00 Modify | 0.73065 | 0.73065 | 0.73065 | 0.0 | 0.21 Other | | 0.09952 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17507.744 -17507.744 -17655.878 -17655.878 286.57528 286.57528 44136.484 44136.484 -2328.0215 -2328.0215 2000 -17517.17 -17517.17 -17657.372 -17657.372 271.23069 271.23069 44075.431 44075.431 32.098705 32.098705 Loop time of 364.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.131 hours/ns, 2.747 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.09 | 363.09 | 363.09 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1575 | 0.1575 | 0.1575 | 0.0 | 0.04 Output | 0.0002198 | 0.0002198 | 0.0002198 | 0.0 | 0.00 Modify | 0.72705 | 0.72705 | 0.72705 | 0.0 | 0.20 Other | | 0.09843 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314594.0 ave 314594 max 314594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314594 Ave neighs/atom = 78.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17517.17 -17517.17 -17657.372 -17657.372 271.23069 271.23069 44075.431 44075.431 32.098705 32.098705 3000 -17516.214 -17516.214 -17658.178 -17658.178 274.64002 274.64002 44059.249 44059.249 703.87972 703.87972 Loop time of 338.823 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.117 hours/ns, 2.951 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.93 | 337.93 | 337.93 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15067 | 0.15067 | 0.15067 | 0.0 | 0.04 Output | 0.00021716 | 0.00021716 | 0.00021716 | 0.0 | 0.00 Modify | 0.64588 | 0.64588 | 0.64588 | 0.0 | 0.19 Other | | 0.09131 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314440.0 ave 314440 max 314440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314440 Ave neighs/atom = 78.610000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17516.214 -17516.214 -17658.178 -17658.178 274.64002 274.64002 44059.249 44059.249 703.87972 703.87972 4000 -17513.796 -17513.796 -17654.926 -17654.926 273.02688 273.02688 44099.341 44099.341 -630.54422 -630.54422 Loop time of 362.657 on 1 procs for 1000 steps with 4000 atoms Performance: 0.238 ns/day, 100.738 hours/ns, 2.757 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 361.68 | 361.68 | 361.68 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1557 | 0.1557 | 0.1557 | 0.0 | 0.04 Output | 0.00021532 | 0.00021532 | 0.00021532 | 0.0 | 0.00 Modify | 0.72107 | 0.72107 | 0.72107 | 0.0 | 0.20 Other | | 0.09936 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314566.0 ave 314566 max 314566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314566 Ave neighs/atom = 78.641500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17513.796 -17513.796 -17654.926 -17654.926 273.02688 273.02688 44099.341 44099.341 -630.54422 -630.54422 5000 -17517.9 -17517.9 -17658.58 -17658.58 272.15411 272.15411 44060.084 44060.084 583.712 583.712 Loop time of 390.039 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.344 hours/ns, 2.564 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.95 | 388.95 | 388.95 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16727 | 0.16727 | 0.16727 | 0.0 | 0.04 Output | 0.00017786 | 0.00017786 | 0.00017786 | 0.0 | 0.00 Modify | 0.81577 | 0.81577 | 0.81577 | 0.0 | 0.21 Other | | 0.1067 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314472.0 ave 314472 max 314472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314472 Ave neighs/atom = 78.618000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.379973533898, Press = -704.304593116133 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17517.9 -17517.9 -17658.58 -17658.58 272.15411 272.15411 44060.084 44060.084 583.712 583.712 6000 -17512.387 -17512.387 -17655.287 -17655.287 276.44916 276.44916 44069.712 44069.712 560.41268 560.41268 Loop time of 390.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.465 hours/ns, 2.561 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 389.39 | 389.39 | 389.39 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1633 | 0.1633 | 0.1633 | 0.0 | 0.04 Output | 0.00024369 | 0.00024369 | 0.00024369 | 0.0 | 0.00 Modify | 0.8173 | 0.8173 | 0.8173 | 0.0 | 0.21 Other | | 0.1058 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314608.0 ave 314608 max 314608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314608 Ave neighs/atom = 78.652000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.750954980352, Press = 23.4248124532399 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17512.387 -17512.387 -17655.287 -17655.287 276.44916 276.44916 44069.712 44069.712 560.41268 560.41268 7000 -17517.815 -17517.815 -17657.908 -17657.908 271.02075 271.02075 44125.583 44125.583 -2151.4604 -2151.4604 Loop time of 368.794 on 1 procs for 1000 steps with 4000 atoms Performance: 0.234 ns/day, 102.443 hours/ns, 2.712 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.76 | 367.76 | 367.76 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1603 | 0.1603 | 0.1603 | 0.0 | 0.04 Output | 0.00017929 | 0.00017929 | 0.00017929 | 0.0 | 0.00 Modify | 0.77231 | 0.77231 | 0.77231 | 0.0 | 0.21 Other | | 0.1003 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314624.0 ave 314624 max 314624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314624 Ave neighs/atom = 78.656000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.947324411877, Press = -37.4776417864438 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17517.815 -17517.815 -17657.908 -17657.908 271.02075 271.02075 44125.583 44125.583 -2151.4604 -2151.4604 8000 -17512.756 -17512.756 -17656 -17656 277.11435 277.11435 44060.683 44060.683 873.33376 873.33376 Loop time of 380.988 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.830 hours/ns, 2.625 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 379.95 | 379.95 | 379.95 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15997 | 0.15997 | 0.15997 | 0.0 | 0.04 Output | 0.00017633 | 0.00017633 | 0.00017633 | 0.0 | 0.00 Modify | 0.77423 | 0.77423 | 0.77423 | 0.0 | 0.20 Other | | 0.1026 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314388.0 ave 314388 max 314388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314388 Ave neighs/atom = 78.597000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.233989850409, Press = -9.9529418143673 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17512.756 -17512.756 -17656 -17656 277.11435 277.11435 44060.683 44060.683 873.33376 873.33376 9000 -17512.664 -17512.664 -17655.514 -17655.514 276.35387 276.35387 44083.365 44083.365 -41.398175 -41.398175 Loop time of 391.209 on 1 procs for 1000 steps with 4000 atoms Performance: 0.221 ns/day, 108.669 hours/ns, 2.556 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.1 | 390.1 | 390.1 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16657 | 0.16657 | 0.16657 | 0.0 | 0.04 Output | 0.00021686 | 0.00021686 | 0.00021686 | 0.0 | 0.00 Modify | 0.83651 | 0.83651 | 0.83651 | 0.0 | 0.21 Other | | 0.1066 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314596.0 ave 314596 max 314596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314596 Ave neighs/atom = 78.649000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.271520109627, Press = -2.18354487338672 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17512.664 -17512.664 -17655.514 -17655.514 276.35387 276.35387 44083.365 44083.365 -41.398175 -41.398175 10000 -17517.245 -17517.245 -17656.862 -17656.862 270.09791 270.09791 44106.585 44106.585 -1274.7715 -1274.7715 Loop time of 393.763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.379 hours/ns, 2.540 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 392.66 | 392.66 | 392.66 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1665 | 0.1665 | 0.1665 | 0.0 | 0.04 Output | 0.00027466 | 0.00027466 | 0.00027466 | 0.0 | 0.00 Modify | 0.83552 | 0.83552 | 0.83552 | 0.0 | 0.21 Other | | 0.1054 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314558.0 ave 314558 max 314558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314558 Ave neighs/atom = 78.639500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.59509172841, Press = -8.84817511641769 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17517.245 -17517.245 -17656.862 -17656.862 270.09791 270.09791 44106.585 44106.585 -1274.7715 -1274.7715 11000 -17511.383 -17511.383 -17656.342 -17656.342 280.43232 280.43232 44024.846 44024.846 2365.752 2365.752 Loop time of 364.926 on 1 procs for 1000 steps with 4000 atoms Performance: 0.237 ns/day, 101.368 hours/ns, 2.740 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 363.92 | 363.92 | 363.92 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15454 | 0.15454 | 0.15454 | 0.0 | 0.04 Output | 0.00017672 | 0.00017672 | 0.00017672 | 0.0 | 0.00 Modify | 0.74857 | 0.74857 | 0.74857 | 0.0 | 0.21 Other | | 0.1014 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314356.0 ave 314356 max 314356 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314356 Ave neighs/atom = 78.589000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.742316146024, Press = -10.5944395438091 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17511.383 -17511.383 -17656.342 -17656.342 280.43232 280.43232 44024.846 44024.846 2365.752 2365.752 12000 -17515.269 -17515.269 -17656.168 -17656.168 272.57913 272.57913 44089.556 44089.556 -433.45866 -433.45866 Loop time of 373.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.765 hours/ns, 2.677 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.54 | 372.54 | 372.54 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15725 | 0.15725 | 0.15725 | 0.0 | 0.04 Output | 0.00024279 | 0.00024279 | 0.00024279 | 0.0 | 0.00 Modify | 0.75704 | 0.75704 | 0.75704 | 0.0 | 0.20 Other | | 0.1008 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314676.0 ave 314676 max 314676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314676 Ave neighs/atom = 78.669000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.657826991929, Press = 5.94794433503955 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17515.269 -17515.269 -17656.168 -17656.168 272.57913 272.57913 44089.556 44089.556 -433.45866 -433.45866 13000 -17516.842 -17516.842 -17657.156 -17657.156 271.44614 271.44614 44086.716 44086.716 -408.13158 -408.13158 Loop time of 375.607 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.335 hours/ns, 2.662 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 374.56 | 374.56 | 374.56 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15957 | 0.15957 | 0.15957 | 0.0 | 0.04 Output | 0.0001788 | 0.0001788 | 0.0001788 | 0.0 | 0.00 Modify | 0.78276 | 0.78276 | 0.78276 | 0.0 | 0.21 Other | | 0.1029 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314526.0 ave 314526 max 314526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314526 Ave neighs/atom = 78.631500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.392224202496, Press = -6.1168855989178 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17516.842 -17516.842 -17657.156 -17657.156 271.44614 271.44614 44086.716 44086.716 -408.13158 -408.13158 14000 -17516.556 -17516.556 -17657.543 -17657.543 272.74917 272.74917 44055.873 44055.873 756.9816 756.9816 Loop time of 338.722 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.090 hours/ns, 2.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.81 | 337.81 | 337.81 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1473 | 0.1473 | 0.1473 | 0.0 | 0.04 Output | 0.00017827 | 0.00017827 | 0.00017827 | 0.0 | 0.00 Modify | 0.66749 | 0.66749 | 0.66749 | 0.0 | 0.20 Other | | 0.09423 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314464.0 ave 314464 max 314464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314464 Ave neighs/atom = 78.616000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.457696060056, Press = -1.85036039046003 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17516.556 -17516.556 -17657.543 -17657.543 272.74917 272.74917 44055.873 44055.873 756.9816 756.9816 15000 -17513.602 -17513.602 -17653.823 -17653.823 271.26754 271.26754 44120.621 44120.621 -1516.8792 -1516.8792 Loop time of 338.534 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.037 hours/ns, 2.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.63 | 337.63 | 337.63 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1472 | 0.1472 | 0.1472 | 0.0 | 0.04 Output | 0.00017572 | 0.00017572 | 0.00017572 | 0.0 | 0.00 Modify | 0.6661 | 0.6661 | 0.6661 | 0.0 | 0.20 Other | | 0.09415 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314674.0 ave 314674 max 314674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314674 Ave neighs/atom = 78.668500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.39594283969, Press = -3.68242681697496 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17513.602 -17513.602 -17653.823 -17653.823 271.26754 271.26754 44120.621 44120.621 -1516.8792 -1516.8792 16000 -17515.675 -17515.675 -17655.592 -17655.592 270.67901 270.67901 44037.984 44037.984 1798.1267 1798.1267 Loop time of 383.664 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.573 hours/ns, 2.606 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.58 | 382.58 | 382.58 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.04 Output | 0.00017914 | 0.00017914 | 0.00017914 | 0.0 | 0.00 Modify | 0.81969 | 0.81969 | 0.81969 | 0.0 | 0.21 Other | | 0.1054 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314474.0 ave 314474 max 314474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314474 Ave neighs/atom = 78.618500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.418790177937, Press = -5.0874829031048 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17515.675 -17515.675 -17655.592 -17655.592 270.67901 270.67901 44037.984 44037.984 1798.1267 1798.1267 17000 -17514.695 -17514.695 -17658.535 -17658.535 278.26914 278.26914 44078.771 44078.771 -167.24851 -167.24851 Loop time of 350.705 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.418 hours/ns, 2.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.76 | 349.76 | 349.76 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1525 | 0.1525 | 0.1525 | 0.0 | 0.04 Output | 0.00017723 | 0.00017723 | 0.00017723 | 0.0 | 0.00 Modify | 0.69881 | 0.69881 | 0.69881 | 0.0 | 0.20 Other | | 0.09699 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314712.0 ave 314712 max 314712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314712 Ave neighs/atom = 78.678000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.455025063004, Press = 5.11837981928645 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17514.695 -17514.695 -17658.535 -17658.535 278.26914 278.26914 44078.771 44078.771 -167.24851 -167.24851 18000 -17515.886 -17515.886 -17657.128 -17657.128 273.24132 273.24132 44111.647 44111.647 -1419.3772 -1419.3772 Loop time of 367.508 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.086 hours/ns, 2.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 366.49 | 366.49 | 366.49 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15895 | 0.15895 | 0.15895 | 0.0 | 0.04 Output | 0.00022495 | 0.00022495 | 0.00022495 | 0.0 | 0.00 Modify | 0.75862 | 0.75862 | 0.75862 | 0.0 | 0.21 Other | | 0.1009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314434.0 ave 314434 max 314434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314434 Ave neighs/atom = 78.608500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.471452666761, Press = -4.38533593929974 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17515.886 -17515.886 -17657.128 -17657.128 273.24132 273.24132 44111.647 44111.647 -1419.3772 -1419.3772 19000 -17515.016 -17515.016 -17658.431 -17658.431 277.44528 277.44528 44063.738 44063.738 432.61683 432.61683 Loop time of 389.266 on 1 procs for 1000 steps with 4000 atoms Performance: 0.222 ns/day, 108.129 hours/ns, 2.569 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 388.17 | 388.17 | 388.17 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16342 | 0.16342 | 0.16342 | 0.0 | 0.04 Output | 0.00022065 | 0.00022065 | 0.00022065 | 0.0 | 0.00 Modify | 0.82386 | 0.82386 | 0.82386 | 0.0 | 0.21 Other | | 0.1055 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314454.0 ave 314454 max 314454 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314454 Ave neighs/atom = 78.613500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.469318370714, Press = -2.78783446687653 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17515.016 -17515.016 -17658.431 -17658.431 277.44528 277.44528 44063.738 44063.738 432.61683 432.61683 20000 -17515.097 -17515.097 -17657.235 -17657.235 274.97562 274.97562 44076.928 44076.928 16.58564 16.58564 Loop time of 379.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.538 hours/ns, 2.632 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.87 | 378.87 | 378.87 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16221 | 0.16221 | 0.16221 | 0.0 | 0.04 Output | 0.00022451 | 0.00022451 | 0.00022451 | 0.0 | 0.00 Modify | 0.80378 | 0.80378 | 0.80378 | 0.0 | 0.21 Other | | 0.1038 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314626.0 ave 314626 max 314626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314626 Ave neighs/atom = 78.656500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.41150451325, Press = -0.514478708917973 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17515.097 -17515.097 -17657.235 -17657.235 274.97562 274.97562 44076.928 44076.928 16.58564 16.58564 21000 -17516.745 -17516.745 -17654.108 -17654.108 265.73732 265.73732 44093.78 44093.78 -527.55888 -527.55888 Loop time of 376.115 on 1 procs for 1000 steps with 4000 atoms Performance: 0.230 ns/day, 104.476 hours/ns, 2.659 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 375.09 | 375.09 | 375.09 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15903 | 0.15903 | 0.15903 | 0.0 | 0.04 Output | 0.00017639 | 0.00017639 | 0.00017639 | 0.0 | 0.00 Modify | 0.76769 | 0.76769 | 0.76769 | 0.0 | 0.20 Other | | 0.1012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314576.0 ave 314576 max 314576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314576 Ave neighs/atom = 78.644000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412764301251, Press = -2.9251667866877 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17516.745 -17516.745 -17654.108 -17654.108 265.73732 265.73732 44093.78 44093.78 -527.55888 -527.55888 22000 -17511.903 -17511.903 -17653.411 -17653.411 273.75742 273.75742 44040.217 44040.217 1972.4819 1972.4819 Loop time of 347.553 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.542 hours/ns, 2.877 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 346.61 | 346.61 | 346.61 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14795 | 0.14795 | 0.14795 | 0.0 | 0.04 Output | 0.00017843 | 0.00017843 | 0.00017843 | 0.0 | 0.00 Modify | 0.69534 | 0.69534 | 0.69534 | 0.0 | 0.20 Other | | 0.09898 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314612.0 ave 314612 max 314612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314612 Ave neighs/atom = 78.653000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.461153792399, Press = -1.74807584468547 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17511.903 -17511.903 -17653.411 -17653.411 273.75742 273.75742 44040.217 44040.217 1972.4819 1972.4819 23000 -17517.268 -17517.268 -17656.48 -17656.48 269.31497 269.31497 44098.226 44098.226 -749.02282 -749.02282 Loop time of 391.847 on 1 procs for 1000 steps with 4000 atoms Performance: 0.220 ns/day, 108.846 hours/ns, 2.552 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 390.72 | 390.72 | 390.72 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16869 | 0.16869 | 0.16869 | 0.0 | 0.04 Output | 0.00017911 | 0.00017911 | 0.00017911 | 0.0 | 0.00 Modify | 0.848 | 0.848 | 0.848 | 0.0 | 0.22 Other | | 0.1084 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314656.0 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45603637311, Press = 0.69267847075539 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17517.268 -17517.268 -17656.48 -17656.48 269.31497 269.31497 44098.226 44098.226 -749.02282 -749.02282 24000 -17515.094 -17515.094 -17656.339 -17656.339 273.24691 273.24691 44090.128 44090.128 -534.24896 -534.24896 Loop time of 396.504 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.140 hours/ns, 2.522 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.4 | 395.4 | 395.4 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16678 | 0.16678 | 0.16678 | 0.0 | 0.04 Output | 0.00017798 | 0.00017798 | 0.00017798 | 0.0 | 0.00 Modify | 0.83213 | 0.83213 | 0.83213 | 0.0 | 0.21 Other | | 0.1058 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314360.0 ave 314360 max 314360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314360 Ave neighs/atom = 78.590000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.438822031872, Press = -3.97218457836662 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17515.094 -17515.094 -17656.339 -17656.339 273.24691 273.24691 44090.128 44090.128 -534.24896 -534.24896 25000 -17513.619 -17513.619 -17657.08 -17657.08 277.53371 277.53371 44041.496 44041.496 1408.8738 1408.8738 Loop time of 386.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.223 ns/day, 107.451 hours/ns, 2.585 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 385.7 | 385.7 | 385.7 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16694 | 0.16694 | 0.16694 | 0.0 | 0.04 Output | 0.00017923 | 0.00017923 | 0.00017923 | 0.0 | 0.00 Modify | 0.84705 | 0.84705 | 0.84705 | 0.0 | 0.22 Other | | 0.1076 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314586.0 ave 314586 max 314586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314586 Ave neighs/atom = 78.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.414828888053, Press = 0.177318978145185 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17513.619 -17513.619 -17657.08 -17657.08 277.53371 277.53371 44041.496 44041.496 1408.8738 1408.8738 26000 -17510.626 -17510.626 -17655.001 -17655.001 279.303 279.303 44096.875 44096.875 -570.68603 -570.68603 Loop time of 371.715 on 1 procs for 1000 steps with 4000 atoms Performance: 0.232 ns/day, 103.254 hours/ns, 2.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.68 | 370.68 | 370.68 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15707 | 0.15707 | 0.15707 | 0.0 | 0.04 Output | 0.00017812 | 0.00017812 | 0.00017812 | 0.0 | 0.00 Modify | 0.77036 | 0.77036 | 0.77036 | 0.0 | 0.21 Other | | 0.1034 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314672.0 ave 314672 max 314672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314672 Ave neighs/atom = 78.668000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.462987063338, Press = -1.42841906589998 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17510.626 -17510.626 -17655.001 -17655.001 279.303 279.303 44096.875 44096.875 -570.68603 -570.68603 27000 -17517.656 -17517.656 -17657.574 -17657.574 270.68065 270.68065 44061.636 44061.636 544.627 544.627 Loop time of 337.932 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.870 hours/ns, 2.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.03 | 337.03 | 337.03 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14531 | 0.14531 | 0.14531 | 0.0 | 0.04 Output | 0.00017928 | 0.00017928 | 0.00017928 | 0.0 | 0.00 Modify | 0.66226 | 0.66226 | 0.66226 | 0.0 | 0.20 Other | | 0.09362 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314586.0 ave 314586 max 314586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314586 Ave neighs/atom = 78.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.49044869311, Press = -2.237498400303 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17517.656 -17517.656 -17657.574 -17657.574 270.68065 270.68065 44061.636 44061.636 544.627 544.627 28000 -17510.137 -17510.137 -17653.715 -17653.715 277.76122 277.76122 44086.177 44086.177 94.41568 94.41568 Loop time of 337.937 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.871 hours/ns, 2.959 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.03 | 337.03 | 337.03 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.04 Output | 0.00017977 | 0.00017977 | 0.00017977 | 0.0 | 0.00 Modify | 0.66345 | 0.66345 | 0.66345 | 0.0 | 0.20 Other | | 0.09311 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314492.0 ave 314492 max 314492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314492 Ave neighs/atom = 78.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.524195802733, Press = 0.103341480642016 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17510.137 -17510.137 -17653.715 -17653.715 277.76122 277.76122 44086.177 44086.177 94.41568 94.41568 29000 -17517.373 -17517.373 -17655.44 -17655.44 267.10083 267.10083 44113.401 44113.401 -1440.5127 -1440.5127 Loop time of 337.353 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.709 hours/ns, 2.964 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.45 | 336.45 | 336.45 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14493 | 0.14493 | 0.14493 | 0.0 | 0.04 Output | 0.00017767 | 0.00017767 | 0.00017767 | 0.0 | 0.00 Modify | 0.66148 | 0.66148 | 0.66148 | 0.0 | 0.20 Other | | 0.09333 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314526.0 ave 314526 max 314526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314526 Ave neighs/atom = 78.631500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.545232419706, Press = -3.30217301630488 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17517.373 -17517.373 -17655.44 -17655.44 267.10083 267.10083 44113.401 44113.401 -1440.5127 -1440.5127 30000 -17509.875 -17509.875 -17652.575 -17652.575 276.06277 276.06277 44004.757 44004.757 3552.3425 3552.3425 Loop time of 338.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.929 hours/ns, 2.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.24 | 337.24 | 337.24 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14528 | 0.14528 | 0.14528 | 0.0 | 0.04 Output | 0.00052644 | 0.00052644 | 0.00052644 | 0.0 | 0.00 Modify | 0.66256 | 0.66256 | 0.66256 | 0.0 | 0.20 Other | | 0.09286 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314482.0 ave 314482 max 314482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314482 Ave neighs/atom = 78.620500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.595335629484, Press = -0.884415529425571 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17509.875 -17509.875 -17652.575 -17652.575 276.06277 276.06277 44004.757 44004.757 3552.3425 3552.3425 31000 -17516.913 -17516.913 -17657.292 -17657.292 271.57356 271.57356 44093.264 44093.264 -819.05565 -819.05565 Loop time of 338.223 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 93.951 hours/ns, 2.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.32 | 337.32 | 337.32 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14597 | 0.14597 | 0.14597 | 0.0 | 0.04 Output | 0.00022668 | 0.00022668 | 0.00022668 | 0.0 | 0.00 Modify | 0.66376 | 0.66376 | 0.66376 | 0.0 | 0.20 Other | | 0.09324 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314752.0 ave 314752 max 314752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314752 Ave neighs/atom = 78.688000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.59248781932, Press = 0.0315286328139979 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17516.913 -17516.913 -17657.292 -17657.292 271.57356 271.57356 44093.264 44093.264 -819.05565 -819.05565 32000 -17511.676 -17511.676 -17653.823 -17653.823 274.99337 274.99337 44087.487 44087.487 -82.469237 -82.469237 Loop time of 338.798 on 1 procs for 1000 steps with 4000 atoms Performance: 0.255 ns/day, 94.110 hours/ns, 2.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 337.89 | 337.89 | 337.89 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1458 | 0.1458 | 0.1458 | 0.0 | 0.04 Output | 0.00021871 | 0.00021871 | 0.00021871 | 0.0 | 0.00 Modify | 0.66433 | 0.66433 | 0.66433 | 0.0 | 0.20 Other | | 0.09347 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314506.0 ave 314506 max 314506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314506 Ave neighs/atom = 78.626500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.596819464357, Press = -1.96978076727041 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17511.676 -17511.676 -17653.823 -17653.823 274.99337 274.99337 44087.487 44087.487 -82.469237 -82.469237 33000 -17521.565 -17521.565 -17657.733 -17657.733 263.42581 263.42581 44039.997 44039.997 1326.5228 1326.5228 Loop time of 337.233 on 1 procs for 1000 steps with 4000 atoms Performance: 0.256 ns/day, 93.676 hours/ns, 2.965 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 336.33 | 336.33 | 336.33 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.04 Output | 0.00017651 | 0.00017651 | 0.00017651 | 0.0 | 0.00 Modify | 0.66078 | 0.66078 | 0.66078 | 0.0 | 0.20 Other | | 0.09398 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314558.0 ave 314558 max 314558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314558 Ave neighs/atom = 78.639500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.549821665305, Press = -0.17024812124998 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17521.565 -17521.565 -17657.733 -17657.733 263.42581 263.42581 44039.997 44039.997 1326.5228 1326.5228 34000 -17514.474 -17514.474 -17654.747 -17654.747 271.3684 271.3684 44116.618 44116.618 -1435.8141 -1435.8141 Loop time of 342.886 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.246 hours/ns, 2.916 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.97 | 341.97 | 341.97 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14652 | 0.14652 | 0.14652 | 0.0 | 0.04 Output | 0.00017856 | 0.00017856 | 0.00017856 | 0.0 | 0.00 Modify | 0.67674 | 0.67674 | 0.67674 | 0.0 | 0.20 Other | | 0.09464 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314586.0 ave 314586 max 314586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314586 Ave neighs/atom = 78.646500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.508559886651, Press = -1.0801601770016 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17514.474 -17514.474 -17654.747 -17654.747 271.3684 271.3684 44116.618 44116.618 -1435.8141 -1435.8141 35000 -17509.313 -17509.313 -17653.468 -17653.468 278.87765 278.87765 44053.249 44053.249 1487.8686 1487.8686 Loop time of 368.401 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 102.333 hours/ns, 2.714 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 367.39 | 367.39 | 367.39 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15467 | 0.15467 | 0.15467 | 0.0 | 0.04 Output | 0.0002171 | 0.0002171 | 0.0002171 | 0.0 | 0.00 Modify | 0.75644 | 0.75644 | 0.75644 | 0.0 | 0.21 Other | | 0.1016 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314520.0 ave 314520 max 314520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314520 Ave neighs/atom = 78.630000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.492291949581, Press = -2.91406313551491 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17509.313 -17509.313 -17653.468 -17653.468 278.87765 278.87765 44053.249 44053.249 1487.8686 1487.8686 36000 -17516.667 -17516.667 -17657.104 -17657.104 271.68429 271.68429 44056.118 44056.118 872.26459 872.26459 Loop time of 348.388 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.774 hours/ns, 2.870 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.45 | 347.45 | 347.45 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15014 | 0.15014 | 0.15014 | 0.0 | 0.04 Output | 0.00024424 | 0.00024424 | 0.00024424 | 0.0 | 0.00 Modify | 0.69487 | 0.69487 | 0.69487 | 0.0 | 0.20 Other | | 0.09702 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314742.0 ave 314742 max 314742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314742 Ave neighs/atom = 78.685500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.540092456666, Press = 1.28849841701528 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17516.667 -17516.667 -17657.104 -17657.104 271.68429 271.68429 44056.118 44056.118 872.26459 872.26459 37000 -17512.322 -17512.322 -17653.679 -17653.679 273.46338 273.46338 44106.716 44106.716 -882.4354 -882.4354 Loop time of 384.615 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.837 hours/ns, 2.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.55 | 383.55 | 383.55 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.04 Output | 0.00022781 | 0.00022781 | 0.00022781 | 0.0 | 0.00 Modify | 0.80146 | 0.80146 | 0.80146 | 0.0 | 0.21 Other | | 0.1052 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314618.0 ave 314618 max 314618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314618 Ave neighs/atom = 78.654500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.560182501842, Press = -1.38369636718292 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17512.322 -17512.322 -17653.679 -17653.679 273.46338 273.46338 44106.716 44106.716 -882.4354 -882.4354 38000 -17514.953 -17514.953 -17654.295 -17654.295 269.56692 269.56692 44045.306 44045.306 1605.5317 1605.5317 Loop time of 383.831 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.620 hours/ns, 2.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 382.76 | 382.76 | 382.76 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15988 | 0.15988 | 0.15988 | 0.0 | 0.04 Output | 0.00017488 | 0.00017488 | 0.00017488 | 0.0 | 0.00 Modify | 0.80567 | 0.80567 | 0.80567 | 0.0 | 0.21 Other | | 0.1058 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314548.0 ave 314548 max 314548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314548 Ave neighs/atom = 78.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.541977591334, Press = -0.537254397579644 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17514.953 -17514.953 -17654.295 -17654.295 269.56692 269.56692 44045.306 44045.306 1605.5317 1605.5317 39000 -17516.951 -17516.951 -17656.881 -17656.881 270.70373 270.70373 44095.94 44095.94 -848.46128 -848.46128 Loop time of 385.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.173 hours/ns, 2.592 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.75 | 384.75 | 384.75 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16065 | 0.16065 | 0.16065 | 0.0 | 0.04 Output | 0.00017787 | 0.00017787 | 0.00017787 | 0.0 | 0.00 Modify | 0.80494 | 0.80494 | 0.80494 | 0.0 | 0.21 Other | | 0.1044 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314732.0 ave 314732 max 314732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314732 Ave neighs/atom = 78.683000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.538261120869, Press = -0.268383065562059 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17516.951 -17516.951 -17656.881 -17656.881 270.70373 270.70373 44095.94 44095.94 -848.46128 -848.46128 40000 -17512.058 -17512.058 -17653.34 -17653.34 273.3193 273.3193 44078.879 44078.879 307.89701 307.89701 Loop time of 384.141 on 1 procs for 1000 steps with 4000 atoms Performance: 0.225 ns/day, 106.706 hours/ns, 2.603 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 383.09 | 383.09 | 383.09 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16028 | 0.16028 | 0.16028 | 0.0 | 0.04 Output | 0.00023233 | 0.00023233 | 0.00023233 | 0.0 | 0.00 Modify | 0.79131 | 0.79131 | 0.79131 | 0.0 | 0.21 Other | | 0.1034 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314522.0 ave 314522 max 314522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314522 Ave neighs/atom = 78.630500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.539892342409, Press = -2.12238506395118 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17512.058 -17512.058 -17653.34 -17653.34 273.3193 273.3193 44078.879 44078.879 307.89701 307.89701 41000 -17518.941 -17518.941 -17661.251 -17661.251 275.30861 275.30861 44022.138 44022.138 1849.5573 1849.5573 Loop time of 380.023 on 1 procs for 1000 steps with 4000 atoms Performance: 0.227 ns/day, 105.562 hours/ns, 2.631 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 378.98 | 378.98 | 378.98 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.04 Output | 0.00022575 | 0.00022575 | 0.00022575 | 0.0 | 0.00 Modify | 0.78627 | 0.78627 | 0.78627 | 0.0 | 0.21 Other | | 0.1036 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314636.0 ave 314636 max 314636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314636 Ave neighs/atom = 78.659000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.537616266556, Press = 0.944263321968168 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17518.941 -17518.941 -17661.251 -17661.251 275.30861 275.30861 44022.138 44022.138 1849.5573 1849.5573 42000 -17514.929 -17514.929 -17655.982 -17655.982 272.87558 272.87558 44118.912 44118.912 -1635.1122 -1635.1122 Loop time of 397.157 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.321 hours/ns, 2.518 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 396.05 | 396.05 | 396.05 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16404 | 0.16404 | 0.16404 | 0.0 | 0.04 Output | 0.0002897 | 0.0002897 | 0.0002897 | 0.0 | 0.00 Modify | 0.83618 | 0.83618 | 0.83618 | 0.0 | 0.21 Other | | 0.1075 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314590.0 ave 314590 max 314590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314590 Ave neighs/atom = 78.647500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.510386238466, Press = -0.746364653511846 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17514.929 -17514.929 -17655.982 -17655.982 272.87558 272.87558 44118.912 44118.912 -1635.1122 -1635.1122 43000 -17514.786 -17514.786 -17658.004 -17658.004 277.06665 277.06665 44075.951 44075.951 -42.328306 -42.328306 Loop time of 342.669 on 1 procs for 1000 steps with 4000 atoms Performance: 0.252 ns/day, 95.186 hours/ns, 2.918 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 341.75 | 341.75 | 341.75 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14385 | 0.14385 | 0.14385 | 0.0 | 0.04 Output | 0.00024252 | 0.00024252 | 0.00024252 | 0.0 | 0.00 Modify | 0.67579 | 0.67579 | 0.67579 | 0.0 | 0.20 Other | | 0.09724 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314562.0 ave 314562 max 314562 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314562 Ave neighs/atom = 78.640500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.447521480714, Press = -0.990705904954615 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17514.786 -17514.786 -17658.004 -17658.004 277.06665 277.06665 44075.951 44075.951 -42.328306 -42.328306 44000 -17519.485 -17519.485 -17657.78 -17657.78 267.54234 267.54234 44063.581 44063.581 455.97702 455.97702 Loop time of 395.822 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.951 hours/ns, 2.526 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.71 | 394.71 | 394.71 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16575 | 0.16575 | 0.16575 | 0.0 | 0.04 Output | 0.00017798 | 0.00017798 | 0.00017798 | 0.0 | 0.00 Modify | 0.83871 | 0.83871 | 0.83871 | 0.0 | 0.21 Other | | 0.1068 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314492.0 ave 314492 max 314492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314492 Ave neighs/atom = 78.623000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.418198500102, Press = -0.249793597123011 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17519.485 -17519.485 -17657.78 -17657.78 267.54234 267.54234 44063.581 44063.581 455.97702 455.97702 45000 -17514.817 -17514.817 -17654.271 -17654.271 269.78364 269.78364 44088.907 44088.907 -273.0461 -273.0461 Loop time of 396.225 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 110.062 hours/ns, 2.524 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 395.13 | 395.13 | 395.13 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16332 | 0.16332 | 0.16332 | 0.0 | 0.04 Output | 0.00027522 | 0.00027522 | 0.00027522 | 0.0 | 0.00 Modify | 0.83012 | 0.83012 | 0.83012 | 0.0 | 0.21 Other | | 0.1058 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314716.0 ave 314716 max 314716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314716 Ave neighs/atom = 78.679000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.390551920527, Press = -0.83077529300079 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17514.817 -17514.817 -17654.271 -17654.271 269.78364 269.78364 44088.907 44088.907 -273.0461 -273.0461 46000 -17516.472 -17516.472 -17658.111 -17658.111 274.01151 274.01151 44048.343 44048.343 1080.9961 1080.9961 Loop time of 348.041 on 1 procs for 1000 steps with 4000 atoms Performance: 0.248 ns/day, 96.678 hours/ns, 2.873 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 347.1 | 347.1 | 347.1 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14852 | 0.14852 | 0.14852 | 0.0 | 0.04 Output | 0.00017662 | 0.00017662 | 0.00017662 | 0.0 | 0.00 Modify | 0.69328 | 0.69328 | 0.69328 | 0.0 | 0.20 Other | | 0.09649 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314684.0 ave 314684 max 314684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314684 Ave neighs/atom = 78.671000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373547754951, Press = -0.741556655424283 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17516.472 -17516.472 -17658.111 -17658.111 274.01151 274.01151 44048.343 44048.343 1080.9961 1080.9961 47000 -17520.331 -17520.331 -17657.926 -17657.926 266.18819 266.18819 44077.975 44077.975 -270.11533 -270.11533 Loop time of 394.253 on 1 procs for 1000 steps with 4000 atoms Performance: 0.219 ns/day, 109.515 hours/ns, 2.536 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 393.15 | 393.15 | 393.15 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16482 | 0.16482 | 0.16482 | 0.0 | 0.04 Output | 0.00023038 | 0.00023038 | 0.00023038 | 0.0 | 0.00 Modify | 0.835 | 0.835 | 0.835 | 0.0 | 0.21 Other | | 0.1071 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314656.0 ave 314656 max 314656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314656 Ave neighs/atom = 78.664000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.358984930331, Press = 0.452828123266974 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17520.331 -17520.331 -17657.926 -17657.926 266.18819 266.18819 44077.975 44077.975 -270.11533 -270.11533 48000 -17514.461 -17514.461 -17656.446 -17656.446 274.67835 274.67835 44102.953 44102.953 -1045.9533 -1045.9533 Loop time of 395.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.218 ns/day, 109.897 hours/ns, 2.528 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 394.54 | 394.54 | 394.54 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.04 Output | 0.00017662 | 0.00017662 | 0.00017662 | 0.0 | 0.00 Modify | 0.82377 | 0.82377 | 0.82377 | 0.0 | 0.21 Other | | 0.1063 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314540.0 ave 314540 max 314540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314540 Ave neighs/atom = 78.635000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.307859366628, Press = -1.71432786147079 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17514.461 -17514.461 -17656.446 -17656.446 274.67835 274.67835 44102.953 44102.953 -1045.9533 -1045.9533 49000 -17516.888 -17516.888 -17656.726 -17656.726 270.5269 270.5269 44023.81 44023.81 2203.4851 2203.4851 Loop time of 350.009 on 1 procs for 1000 steps with 4000 atoms Performance: 0.247 ns/day, 97.225 hours/ns, 2.857 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 349.06 | 349.06 | 349.06 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14934 | 0.14934 | 0.14934 | 0.0 | 0.04 Output | 0.00021771 | 0.00021771 | 0.00021771 | 0.0 | 0.00 Modify | 0.69908 | 0.69908 | 0.69908 | 0.0 | 0.20 Other | | 0.09671 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314480.0 ave 314480 max 314480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314480 Ave neighs/atom = 78.620000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.301148009808, Press = -0.323064572385909 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17516.888 -17516.888 -17656.726 -17656.726 270.5269 270.5269 44023.81 44023.81 2203.4851 2203.4851 50000 -17515.17 -17515.17 -17655.554 -17655.554 271.58243 271.58243 44097.735 44097.735 -739.42288 -739.42288 Loop time of 377.246 on 1 procs for 1000 steps with 4000 atoms Performance: 0.229 ns/day, 104.791 hours/ns, 2.651 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 376.2 | 376.2 | 376.2 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1588 | 0.1588 | 0.1588 | 0.0 | 0.04 Output | 0.00017857 | 0.00017857 | 0.00017857 | 0.0 | 0.00 Modify | 0.78286 | 0.78286 | 0.78286 | 0.0 | 0.21 Other | | 0.1028 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314612.0 ave 314612 max 314612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314612 Ave neighs/atom = 78.653000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.294426028763, Press = -0.353576309469866 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17515.17 -17515.17 -17655.554 -17655.554 271.58243 271.58243 44097.735 44097.735 -739.42288 -739.42288 51000 -17516.127 -17516.127 -17655.915 -17655.915 270.43055 270.43055 44065.512 44065.512 537.29508 537.29508 Loop time of 367.128 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 101.980 hours/ns, 2.724 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 366.12 | 366.12 | 366.12 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.04 Output | 0.00022934 | 0.00022934 | 0.00022934 | 0.0 | 0.00 Modify | 0.75321 | 0.75321 | 0.75321 | 0.0 | 0.21 Other | | 0.1026 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314534.0 ave 314534 max 314534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314534 Ave neighs/atom = 78.633500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.283751633844, Press = -0.8183220757731 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17516.127 -17516.127 -17655.915 -17655.915 270.43055 270.43055 44065.512 44065.512 537.29508 537.29508 52000 -17509.962 -17509.962 -17653.521 -17653.521 277.72609 277.72609 44087.377 44087.377 56.580419 56.580419 Loop time of 385.969 on 1 procs for 1000 steps with 4000 atoms Performance: 0.224 ns/day, 107.214 hours/ns, 2.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 384.9 | 384.9 | 384.9 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15978 | 0.15978 | 0.15978 | 0.0 | 0.04 Output | 0.00017512 | 0.00017512 | 0.00017512 | 0.0 | 0.00 Modify | 0.80447 | 0.80447 | 0.80447 | 0.0 | 0.21 Other | | 0.1053 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314608.0 ave 314608 max 314608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314608 Ave neighs/atom = 78.652000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.320217284604, Press = -0.244014485704949 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17509.962 -17509.962 -17653.521 -17653.521 277.72609 277.72609 44087.377 44087.377 56.580419 56.580419 53000 -17513.712 -17513.712 -17656.285 -17656.285 275.81607 275.81607 44102.964 44102.964 -959.13262 -959.13262 Loop time of 382.065 on 1 procs for 1000 steps with 4000 atoms Performance: 0.226 ns/day, 106.129 hours/ns, 2.617 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 380.99 | 380.99 | 380.99 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16102 | 0.16102 | 0.16102 | 0.0 | 0.04 Output | 0.00017758 | 0.00017758 | 0.00017758 | 0.0 | 0.00 Modify | 0.8044 | 0.8044 | 0.8044 | 0.0 | 0.21 Other | | 0.1042 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314592.0 ave 314592 max 314592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314592 Ave neighs/atom = 78.648000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.323662486252, Press = -1.36018323914304 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17513.712 -17513.712 -17656.285 -17656.285 275.81607 275.81607 44102.964 44102.964 -959.13262 -959.13262 54000 -17518.611 -17518.611 -17657.873 -17657.873 269.41205 269.41205 43997.547 43997.547 3153.3934 3153.3934 Loop time of 371.134 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 103.093 hours/ns, 2.694 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 370.1 | 370.1 | 370.1 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15644 | 0.15644 | 0.15644 | 0.0 | 0.04 Output | 0.00017408 | 0.00017408 | 0.00017408 | 0.0 | 0.00 Modify | 0.77096 | 0.77096 | 0.77096 | 0.0 | 0.21 Other | | 0.1021 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314424.0 ave 314424 max 314424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314424 Ave neighs/atom = 78.606000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.320698937614, Press = -0.448609762336091 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17518.611 -17518.611 -17657.873 -17657.873 269.41205 269.41205 43997.547 43997.547 3153.3934 3153.3934 55000 -17513.578 -17513.578 -17657.106 -17657.106 277.66432 277.66432 44121.828 44121.828 -1818.1488 -1818.1488 Loop time of 374.094 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.915 hours/ns, 2.673 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.06 | 373.06 | 373.06 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15765 | 0.15765 | 0.15765 | 0.0 | 0.04 Output | 0.00017661 | 0.00017661 | 0.00017661 | 0.0 | 0.00 Modify | 0.77755 | 0.77755 | 0.77755 | 0.0 | 0.21 Other | | 0.1031 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 314782.0 ave 314782 max 314782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 314782 Ave neighs/atom = 78.695500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 44078.5152048506 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0