# 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 ${latticeconst_converted} lattice fcc 3.52000002563 Lattice spacing in x,y,z = 3.5200000 3.5200000 3.5200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.200000 35.200000 35.200000) create_atoms CPU = 0.006 seconds variable mass_converted equal 58.6934*${_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 EAM_Dynamo_StollerTammBeland_2016_Ni__MO_103383163946_000 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 ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 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_103383163946_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17638.129 -17638.129 -17800 -17800 313.15 313.15 43614.209 43614.209 3964.1957 3964.1957 1000 -17463.155 -17463.155 -17627.337 -17627.337 317.62188 317.62188 43937.5 43937.5 394.65913 394.65913 Loop time of 86.7994 on 1 procs for 1000 steps with 4000 atoms Performance: 0.995 ns/day, 24.111 hours/ns, 11.521 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 | 85.834 | 85.834 | 85.834 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1973 | 0.1973 | 0.1973 | 0.0 | 0.23 Output | 0.00022445 | 0.00022445 | 0.00022445 | 0.0 | 0.00 Modify | 0.66636 | 0.66636 | 0.66636 | 0.0 | 0.77 Other | | 0.1011 | | | 0.12 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 896000.0 ave 896000 max 896000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 896000 Ave neighs/atom = 224.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17463.155 -17463.155 -17627.337 -17627.337 317.62188 317.62188 43937.5 43937.5 394.65913 394.65913 2000 -17475.917 -17475.917 -17628.002 -17628.002 294.21876 294.21876 43967.926 43967.926 -1377.118 -1377.118 Loop time of 89.6084 on 1 procs for 1000 steps with 4000 atoms Performance: 0.964 ns/day, 24.891 hours/ns, 11.160 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.658 | 88.658 | 88.658 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19362 | 0.19362 | 0.19362 | 0.0 | 0.22 Output | 0.00024308 | 0.00024308 | 0.00024308 | 0.0 | 0.00 Modify | 0.6545 | 0.6545 | 0.6545 | 0.0 | 0.73 Other | | 0.102 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901060.0 ave 901060 max 901060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901060 Ave neighs/atom = 225.26500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17475.917 -17475.917 -17628.002 -17628.002 294.21876 294.21876 43967.926 43967.926 -1377.118 -1377.118 3000 -17470.985 -17470.985 -17634.801 -17634.801 316.91263 316.91263 43943.267 43943.267 -275.00827 -275.00827 Loop time of 91.9106 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.531 hours/ns, 10.880 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.938 | 90.938 | 90.938 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19613 | 0.19613 | 0.19613 | 0.0 | 0.21 Output | 0.00021559 | 0.00021559 | 0.00021559 | 0.0 | 0.00 Modify | 0.67368 | 0.67368 | 0.67368 | 0.0 | 0.73 Other | | 0.1024 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900766.0 ave 900766 max 900766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900766 Ave neighs/atom = 225.19150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17470.985 -17470.985 -17634.801 -17634.801 316.91263 316.91263 43943.267 43943.267 -275.00827 -275.00827 4000 -17470.976 -17470.976 -17638.533 -17638.533 324.15072 324.15072 43899.023 43899.023 1321.5895 1321.5895 Loop time of 93.0511 on 1 procs for 1000 steps with 4000 atoms Performance: 0.929 ns/day, 25.848 hours/ns, 10.747 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.067 | 92.067 | 92.067 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19788 | 0.19788 | 0.19788 | 0.0 | 0.21 Output | 0.00026817 | 0.00026817 | 0.00026817 | 0.0 | 0.00 Modify | 0.68356 | 0.68356 | 0.68356 | 0.0 | 0.73 Other | | 0.1027 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900436.0 ave 900436 max 900436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900436 Ave neighs/atom = 225.10900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17470.976 -17470.976 -17638.533 -17638.533 324.15072 324.15072 43899.023 43899.023 1321.5895 1321.5895 5000 -17474.654 -17474.654 -17635.499 -17635.499 311.16458 311.16458 43918.068 43918.068 463.56363 463.56363 Loop time of 92.567 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.713 hours/ns, 10.803 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.589 | 91.589 | 91.589 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19612 | 0.19612 | 0.19612 | 0.0 | 0.21 Output | 0.00017477 | 0.00017477 | 0.00017477 | 0.0 | 0.00 Modify | 0.67998 | 0.67998 | 0.67998 | 0.0 | 0.73 Other | | 0.102 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901392.0 ave 901392 max 901392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901392 Ave neighs/atom = 225.34800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.253001964603, Press = -680.294307395643 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17474.654 -17474.654 -17635.499 -17635.499 311.16458 311.16458 43918.068 43918.068 463.56363 463.56363 6000 -17469.736 -17469.736 -17636.016 -17636.016 321.67991 321.67991 43975.098 43975.098 -1502.441 -1502.441 Loop time of 92.6111 on 1 procs for 1000 steps with 4000 atoms Performance: 0.933 ns/day, 25.725 hours/ns, 10.798 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.617 | 91.617 | 91.617 | 0.0 | 98.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1966 | 0.1966 | 0.1966 | 0.0 | 0.21 Output | 0.00023044 | 0.00023044 | 0.00023044 | 0.0 | 0.00 Modify | 0.69533 | 0.69533 | 0.69533 | 0.0 | 0.75 Other | | 0.1016 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900756.0 ave 900756 max 900756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900756 Ave neighs/atom = 225.18900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.731151911436, Press = -58.2660756489359 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17469.736 -17469.736 -17636.016 -17636.016 321.67991 321.67991 43975.098 43975.098 -1502.441 -1502.441 7000 -17476.236 -17476.236 -17636.24 -17636.24 309.5381 309.5381 43975.33 43975.33 -1857.5935 -1857.5935 Loop time of 90.8081 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.224 hours/ns, 11.012 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.828 | 89.828 | 89.828 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19348 | 0.19348 | 0.19348 | 0.0 | 0.21 Output | 0.00022626 | 0.00022626 | 0.00022626 | 0.0 | 0.00 Modify | 0.68645 | 0.68645 | 0.68645 | 0.0 | 0.76 Other | | 0.1003 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900472.0 ave 900472 max 900472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900472 Ave neighs/atom = 225.11800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062653816019, Press = 15.6070041271928 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17476.236 -17476.236 -17636.24 -17636.24 309.5381 309.5381 43975.33 43975.33 -1857.5935 -1857.5935 8000 -17471.679 -17471.679 -17634.335 -17634.335 314.66819 314.66819 43881.389 43881.389 2100.6587 2100.6587 Loop time of 91.7375 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.483 hours/ns, 10.901 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.746 | 90.746 | 90.746 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19546 | 0.19546 | 0.19546 | 0.0 | 0.21 Output | 0.00017404 | 0.00017404 | 0.00017404 | 0.0 | 0.00 Modify | 0.69461 | 0.69461 | 0.69461 | 0.0 | 0.76 Other | | 0.1012 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900744.0 ave 900744 max 900744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900744 Ave neighs/atom = 225.18600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.011666372374, Press = 4.87231016876897 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17471.679 -17471.679 -17634.335 -17634.335 314.66819 314.66819 43881.389 43881.389 2100.6587 2100.6587 9000 -17476.399 -17476.399 -17637.921 -17637.921 312.47438 312.47438 43900.604 43900.604 1057.863 1057.863 Loop time of 91.693 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.470 hours/ns, 10.906 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.703 | 90.703 | 90.703 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19565 | 0.19565 | 0.19565 | 0.0 | 0.21 Output | 0.00017877 | 0.00017877 | 0.00017877 | 0.0 | 0.00 Modify | 0.69234 | 0.69234 | 0.69234 | 0.0 | 0.76 Other | | 0.1018 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901550.0 ave 901550 max 901550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901550 Ave neighs/atom = 225.38750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.978343316225, Press = -13.7523069126689 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17476.399 -17476.399 -17637.921 -17637.921 312.47438 312.47438 43900.604 43900.604 1057.863 1057.863 10000 -17474.085 -17474.085 -17634.481 -17634.481 310.2969 310.2969 43957.027 43957.027 -885.84215 -885.84215 Loop time of 91.0704 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.297 hours/ns, 10.981 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.083 | 90.083 | 90.083 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19531 | 0.19531 | 0.19531 | 0.0 | 0.21 Output | 0.00017425 | 0.00017425 | 0.00017425 | 0.0 | 0.00 Modify | 0.69052 | 0.69052 | 0.69052 | 0.0 | 0.76 Other | | 0.1019 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901090.0 ave 901090 max 901090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901090 Ave neighs/atom = 225.27250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.88918254224, Press = -11.4624414511141 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17474.085 -17474.085 -17634.481 -17634.481 310.2969 310.2969 43957.027 43957.027 -885.84215 -885.84215 11000 -17471.923 -17471.923 -17633.926 -17633.926 313.40403 313.40403 43972.977 43972.977 -1565.7988 -1565.7988 Loop time of 92.7888 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.775 hours/ns, 10.777 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.782 | 91.782 | 91.782 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19921 | 0.19921 | 0.19921 | 0.0 | 0.21 Output | 0.00017757 | 0.00017757 | 0.00017757 | 0.0 | 0.00 Modify | 0.70412 | 0.70412 | 0.70412 | 0.0 | 0.76 Other | | 0.1033 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900822.0 ave 900822 max 900822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900822 Ave neighs/atom = 225.20550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.049188535686, Press = -0.476958221933583 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17471.923 -17471.923 -17633.926 -17633.926 313.40403 313.40403 43972.977 43972.977 -1565.7988 -1565.7988 12000 -17472.68 -17472.68 -17632.761 -17632.761 309.68695 309.68695 43899.374 43899.374 1469.799 1469.799 Loop time of 90.2973 on 1 procs for 1000 steps with 4000 atoms Performance: 0.957 ns/day, 25.083 hours/ns, 11.075 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.314 | 89.314 | 89.314 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19356 | 0.19356 | 0.19356 | 0.0 | 0.21 Output | 0.00016935 | 0.00016935 | 0.00016935 | 0.0 | 0.00 Modify | 0.68802 | 0.68802 | 0.68802 | 0.0 | 0.76 Other | | 0.1015 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900500.0 ave 900500 max 900500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900500 Ave neighs/atom = 225.12500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.940238410162, Press = 2.98052133984976 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17472.68 -17472.68 -17632.761 -17632.761 309.68695 309.68695 43899.374 43899.374 1469.799 1469.799 13000 -17468.331 -17468.331 -17629.328 -17629.328 311.45788 311.45788 43888.899 43888.899 1995.3425 1995.3425 Loop time of 92.1422 on 1 procs for 1000 steps with 4000 atoms Performance: 0.938 ns/day, 25.595 hours/ns, 10.853 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.142 | 91.142 | 91.142 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19919 | 0.19919 | 0.19919 | 0.0 | 0.22 Output | 0.00017745 | 0.00017745 | 0.00017745 | 0.0 | 0.00 Modify | 0.69858 | 0.69858 | 0.69858 | 0.0 | 0.76 Other | | 0.1021 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901184.0 ave 901184 max 901184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901184 Ave neighs/atom = 225.29600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.063180662835, Press = -6.99243577395301 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17468.331 -17468.331 -17629.328 -17629.328 311.45788 311.45788 43888.899 43888.899 1995.3425 1995.3425 14000 -17475.433 -17475.433 -17635.196 -17635.196 309.07198 309.07198 43959.295 43959.295 -1159.8039 -1159.8039 Loop time of 91.046 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.291 hours/ns, 10.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.056 | 90.056 | 90.056 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19517 | 0.19517 | 0.19517 | 0.0 | 0.21 Output | 0.00017437 | 0.00017437 | 0.00017437 | 0.0 | 0.00 Modify | 0.69276 | 0.69276 | 0.69276 | 0.0 | 0.76 Other | | 0.1022 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901462.0 ave 901462 max 901462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901462 Ave neighs/atom = 225.36550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.096442162183, Press = -9.0873112379896 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17475.433 -17475.433 -17635.196 -17635.196 309.07198 309.07198 43959.295 43959.295 -1159.8039 -1159.8039 15000 -17471.513 -17471.513 -17632.503 -17632.503 311.44593 311.44593 43969.042 43969.042 -1235.1527 -1235.1527 Loop time of 90.8572 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.238 hours/ns, 11.006 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.868 | 89.868 | 89.868 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19622 | 0.19622 | 0.19622 | 0.0 | 0.22 Output | 0.00048835 | 0.00048835 | 0.00048835 | 0.0 | 0.00 Modify | 0.69012 | 0.69012 | 0.69012 | 0.0 | 0.76 Other | | 0.1023 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900484.0 ave 900484 max 900484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900484 Ave neighs/atom = 225.12100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.013213883076, Press = -1.59377013248865 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17471.513 -17471.513 -17632.503 -17632.503 311.44593 311.44593 43969.042 43969.042 -1235.1527 -1235.1527 16000 -17476.132 -17476.132 -17635.018 -17635.018 307.37649 307.37649 43929.56 43929.56 138.56063 138.56063 Loop time of 91.1184 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.311 hours/ns, 10.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.125 | 90.125 | 90.125 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19642 | 0.19642 | 0.19642 | 0.0 | 0.22 Output | 0.00017614 | 0.00017614 | 0.00017614 | 0.0 | 0.00 Modify | 0.69409 | 0.69409 | 0.69409 | 0.0 | 0.76 Other | | 0.1032 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900736.0 ave 900736 max 900736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900736 Ave neighs/atom = 225.18400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.933478704538, Press = -0.0425323922208395 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17476.132 -17476.132 -17635.018 -17635.018 307.37649 307.37649 43929.56 43929.56 138.56063 138.56063 17000 -17466.628 -17466.628 -17631 -17631 317.98845 317.98845 43918.715 43918.715 939.02591 939.02591 Loop time of 91.7667 on 1 procs for 1000 steps with 4000 atoms Performance: 0.942 ns/day, 25.491 hours/ns, 10.897 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.773 | 90.773 | 90.773 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19537 | 0.19537 | 0.19537 | 0.0 | 0.21 Output | 0.00017749 | 0.00017749 | 0.00017749 | 0.0 | 0.00 Modify | 0.69627 | 0.69627 | 0.69627 | 0.0 | 0.76 Other | | 0.1023 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900964.0 ave 900964 max 900964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900964 Ave neighs/atom = 225.24100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.988778273765, Press = -1.9374857729441 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17466.628 -17466.628 -17631 -17631 317.98845 317.98845 43918.715 43918.715 939.02591 939.02591 18000 -17473.101 -17473.101 -17634.647 -17634.647 312.52234 312.52234 43922.703 43922.703 524.07131 524.07131 Loop time of 91.1139 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.309 hours/ns, 10.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.13 | 90.13 | 90.13 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19437 | 0.19437 | 0.19437 | 0.0 | 0.21 Output | 0.00017766 | 0.00017766 | 0.00017766 | 0.0 | 0.00 Modify | 0.68733 | 0.68733 | 0.68733 | 0.0 | 0.75 Other | | 0.1016 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901328.0 ave 901328 max 901328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901328 Ave neighs/atom = 225.33200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.146489859727, Press = -3.07548155344726 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17473.101 -17473.101 -17634.647 -17634.647 312.52234 312.52234 43922.703 43922.703 524.07131 524.07131 19000 -17467.303 -17467.303 -17632.187 -17632.187 318.98035 318.98035 43949.068 43949.068 -242.17198 -242.17198 Loop time of 90.4461 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.124 hours/ns, 11.056 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.462 | 89.462 | 89.462 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19434 | 0.19434 | 0.19434 | 0.0 | 0.21 Output | 0.00017572 | 0.00017572 | 0.00017572 | 0.0 | 0.00 Modify | 0.68683 | 0.68683 | 0.68683 | 0.0 | 0.76 Other | | 0.1023 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900816.0 ave 900816 max 900816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900816 Ave neighs/atom = 225.20400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.261899407285, Press = -3.43547883397753 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17467.303 -17467.303 -17632.187 -17632.187 318.98035 318.98035 43949.068 43949.068 -242.17198 -242.17198 20000 -17472.699 -17472.699 -17632.948 -17632.948 310.01107 310.01107 43946.843 43946.843 -393.29322 -393.29322 Loop time of 91.0883 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.302 hours/ns, 10.978 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.094 | 90.094 | 90.094 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19587 | 0.19587 | 0.19587 | 0.0 | 0.22 Output | 0.00017555 | 0.00017555 | 0.00017555 | 0.0 | 0.00 Modify | 0.69516 | 0.69516 | 0.69516 | 0.0 | 0.76 Other | | 0.1031 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900806.0 ave 900806 max 900806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900806 Ave neighs/atom = 225.20150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.259549000202, Press = -1.83402994227261 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17472.699 -17472.699 -17632.948 -17632.948 310.01107 310.01107 43946.843 43946.843 -393.29322 -393.29322 21000 -17464.681 -17464.681 -17627.693 -17627.693 315.35809 315.35809 43934.664 43934.664 543.61426 543.61426 Loop time of 91.4131 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.393 hours/ns, 10.939 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.42 | 90.42 | 90.42 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19544 | 0.19544 | 0.19544 | 0.0 | 0.21 Output | 0.00017631 | 0.00017631 | 0.00017631 | 0.0 | 0.00 Modify | 0.69539 | 0.69539 | 0.69539 | 0.0 | 0.76 Other | | 0.1024 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900690.0 ave 900690 max 900690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900690 Ave neighs/atom = 225.17250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.405039154078, Press = -0.429433511000918 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17464.681 -17464.681 -17627.693 -17627.693 315.35809 315.35809 43934.664 43934.664 543.61426 543.61426 22000 -17472.722 -17472.722 -17635.125 -17635.125 314.18016 314.18016 43873.995 43873.995 2400.673 2400.673 Loop time of 90.5871 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.163 hours/ns, 11.039 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.601 | 89.601 | 89.601 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19498 | 0.19498 | 0.19498 | 0.0 | 0.22 Output | 0.00022105 | 0.00022105 | 0.00022105 | 0.0 | 0.00 Modify | 0.68969 | 0.68969 | 0.68969 | 0.0 | 0.76 Other | | 0.1016 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901002.0 ave 901002 max 901002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901002 Ave neighs/atom = 225.25050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.440015587271, Press = -2.52382839424751 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17472.722 -17472.722 -17635.125 -17635.125 314.18016 314.18016 43873.995 43873.995 2400.673 2400.673 23000 -17469.795 -17469.795 -17631.843 -17631.843 313.49441 313.49441 43941.385 43941.385 -188.89729 -188.89729 Loop time of 91.1502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.320 hours/ns, 10.971 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.16 | 90.16 | 90.16 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19615 | 0.19615 | 0.19615 | 0.0 | 0.22 Output | 0.00017426 | 0.00017426 | 0.00017426 | 0.0 | 0.00 Modify | 0.6927 | 0.6927 | 0.6927 | 0.0 | 0.76 Other | | 0.1016 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901530.0 ave 901530 max 901530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901530 Ave neighs/atom = 225.38250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.461183042755, Press = -5.55739804183272 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17469.795 -17469.795 -17631.843 -17631.843 313.49441 313.49441 43941.385 43941.385 -188.89729 -188.89729 24000 -17471.792 -17471.792 -17632.108 -17632.108 310.14209 310.14209 43975.88 43975.88 -1483.7608 -1483.7608 Loop time of 90.9827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.950 ns/day, 25.273 hours/ns, 10.991 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.994 | 89.994 | 89.994 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19518 | 0.19518 | 0.19518 | 0.0 | 0.21 Output | 0.00017682 | 0.00017682 | 0.00017682 | 0.0 | 0.00 Modify | 0.69097 | 0.69097 | 0.69097 | 0.0 | 0.76 Other | | 0.1018 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900800.0 ave 900800 max 900800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900800 Ave neighs/atom = 225.20000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.38987166367, Press = -2.2123852513462 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17471.792 -17471.792 -17632.108 -17632.108 310.14209 310.14209 43975.88 43975.88 -1483.7608 -1483.7608 25000 -17474.854 -17474.854 -17635.015 -17635.015 309.84352 309.84352 43939.997 43939.997 -300.98869 -300.98869 Loop time of 91.3589 on 1 procs for 1000 steps with 4000 atoms Performance: 0.946 ns/day, 25.377 hours/ns, 10.946 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.368 | 90.368 | 90.368 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19479 | 0.19479 | 0.19479 | 0.0 | 0.21 Output | 0.00017657 | 0.00017657 | 0.00017657 | 0.0 | 0.00 Modify | 0.69326 | 0.69326 | 0.69326 | 0.0 | 0.76 Other | | 0.1022 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900524.0 ave 900524 max 900524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900524 Ave neighs/atom = 225.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.331297484112, Press = -0.70210571271039 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17474.854 -17474.854 -17635.015 -17635.015 309.84352 309.84352 43939.997 43939.997 -300.98869 -300.98869 26000 -17470.115 -17470.115 -17632.393 -17632.393 313.9378 313.9378 43930.319 43930.319 364.74143 364.74143 Loop time of 91.0525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.949 ns/day, 25.292 hours/ns, 10.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.067 | 90.067 | 90.067 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19557 | 0.19557 | 0.19557 | 0.0 | 0.21 Output | 0.00017606 | 0.00017606 | 0.00017606 | 0.0 | 0.00 Modify | 0.68794 | 0.68794 | 0.68794 | 0.0 | 0.76 Other | | 0.1014 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900630.0 ave 900630 max 900630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900630 Ave neighs/atom = 225.15750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.322031114214, Press = -1.49016634243668 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17470.115 -17470.115 -17632.393 -17632.393 313.9378 313.9378 43930.319 43930.319 364.74143 364.74143 27000 -17474.81 -17474.81 -17637.87 -17637.87 315.45028 315.45028 43916.597 43916.597 568.39528 568.39528 Loop time of 91.4347 on 1 procs for 1000 steps with 4000 atoms Performance: 0.945 ns/day, 25.399 hours/ns, 10.937 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.44 | 90.44 | 90.44 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19628 | 0.19628 | 0.19628 | 0.0 | 0.21 Output | 0.00019716 | 0.00019716 | 0.00019716 | 0.0 | 0.00 Modify | 0.69503 | 0.69503 | 0.69503 | 0.0 | 0.76 Other | | 0.1028 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900930.0 ave 900930 max 900930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900930 Ave neighs/atom = 225.23250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.417301713403, Press = -2.16161716333969 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17474.81 -17474.81 -17637.87 -17637.87 315.45028 315.45028 43916.597 43916.597 568.39528 568.39528 28000 -17469.911 -17469.911 -17632.301 -17632.301 314.15364 314.15364 43942.969 43942.969 -217.18324 -217.18324 Loop time of 91.2662 on 1 procs for 1000 steps with 4000 atoms Performance: 0.947 ns/day, 25.352 hours/ns, 10.957 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.27 | 90.27 | 90.27 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19703 | 0.19703 | 0.19703 | 0.0 | 0.22 Output | 0.00018749 | 0.00018749 | 0.00018749 | 0.0 | 0.00 Modify | 0.69601 | 0.69601 | 0.69601 | 0.0 | 0.76 Other | | 0.1027 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900896.0 ave 900896 max 900896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900896 Ave neighs/atom = 225.22400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.428799415036, Press = -2.8662982753134 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17469.911 -17469.911 -17632.301 -17632.301 314.15364 314.15364 43942.969 43942.969 -217.18324 -217.18324 29000 -17472.927 -17472.927 -17634.941 -17634.941 313.42727 313.42727 43973.919 43973.919 -1594.1381 -1594.1381 Loop time of 91.518 on 1 procs for 1000 steps with 4000 atoms Performance: 0.944 ns/day, 25.422 hours/ns, 10.927 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.522 | 90.522 | 90.522 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19683 | 0.19683 | 0.19683 | 0.0 | 0.22 Output | 0.0002339 | 0.0002339 | 0.0002339 | 0.0 | 0.00 Modify | 0.6962 | 0.6962 | 0.6962 | 0.0 | 0.76 Other | | 0.1024 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900842.0 ave 900842 max 900842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900842 Ave neighs/atom = 225.21050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.334377241297, Press = -1.3618351514435 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17472.927 -17472.927 -17634.941 -17634.941 313.42727 313.42727 43973.919 43973.919 -1594.1381 -1594.1381 30000 -17475.118 -17475.118 -17635.996 -17635.996 311.2294 311.2294 43934.87 43934.87 -218.58216 -218.58216 Loop time of 90.5524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.954 ns/day, 25.153 hours/ns, 11.043 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.567 | 89.567 | 89.567 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19681 | 0.19681 | 0.19681 | 0.0 | 0.22 Output | 0.00017388 | 0.00017388 | 0.00017388 | 0.0 | 0.00 Modify | 0.68682 | 0.68682 | 0.68682 | 0.0 | 0.76 Other | | 0.102 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900638.0 ave 900638 max 900638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900638 Ave neighs/atom = 225.15950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.309853224465, Press = 0.766921442379471 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17475.118 -17475.118 -17635.996 -17635.996 311.2294 311.2294 43934.87 43934.87 -218.58216 -218.58216 31000 -17469.789 -17469.789 -17634.015 -17634.015 317.70634 317.70634 43886.979 43886.979 1891.1798 1891.1798 Loop time of 89.93 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.981 hours/ns, 11.120 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.947 | 88.947 | 88.947 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1957 | 0.1957 | 0.1957 | 0.0 | 0.22 Output | 0.00017663 | 0.00017663 | 0.00017663 | 0.0 | 0.00 Modify | 0.68555 | 0.68555 | 0.68555 | 0.0 | 0.76 Other | | 0.1015 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900920.0 ave 900920 max 900920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900920 Ave neighs/atom = 225.23000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.224392803537, Press = -0.710303114683239 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17469.789 -17469.789 -17634.015 -17634.015 317.70634 317.70634 43886.979 43886.979 1891.1798 1891.1798 32000 -17473.706 -17473.706 -17637.255 -17637.255 316.3983 316.3983 43909.065 43909.065 848.35714 848.35714 Loop time of 91.1407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.948 ns/day, 25.317 hours/ns, 10.972 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.147 | 90.147 | 90.147 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19645 | 0.19645 | 0.19645 | 0.0 | 0.22 Output | 0.00017587 | 0.00017587 | 0.00017587 | 0.0 | 0.00 Modify | 0.6949 | 0.6949 | 0.6949 | 0.0 | 0.76 Other | | 0.1026 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901382.0 ave 901382 max 901382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901382 Ave neighs/atom = 225.34550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198295912624, Press = -2.98251519120971 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17473.706 -17473.706 -17637.255 -17637.255 316.3983 316.3983 43909.065 43909.065 848.35714 848.35714 33000 -17470.13 -17470.13 -17631.722 -17631.722 312.61132 312.61132 43971.608 43971.608 -1341.5313 -1341.5313 Loop time of 89.9881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.960 ns/day, 24.997 hours/ns, 11.113 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.005 | 89.005 | 89.005 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19707 | 0.19707 | 0.19707 | 0.0 | 0.22 Output | 0.00017143 | 0.00017143 | 0.00017143 | 0.0 | 0.00 Modify | 0.68419 | 0.68419 | 0.68419 | 0.0 | 0.76 Other | | 0.1013 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 901076.0 ave 901076 max 901076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 901076 Ave neighs/atom = 225.26900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.254493159, Press = -2.45471347531468 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 7.005 | 7.005 | 7.005 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17470.13 -17470.13 -17631.722 -17631.722 312.61132 312.61132 43971.608 43971.608 -1341.5313 -1341.5313 34000 -17474.696 -17474.696 -17632.315 -17632.315 304.92632 304.92632 43976.418 43976.418 -1664.1514 -1664.1514 Loop time of 90.2166 on 1 procs for 1000 steps with 4000 atoms Performance: 0.958 ns/day, 25.060 hours/ns, 11.084 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.239 | 89.239 | 89.239 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19515 | 0.19515 | 0.19515 | 0.0 | 0.22 Output | 0.00017723 | 0.00017723 | 0.00017723 | 0.0 | 0.00 Modify | 0.68056 | 0.68056 | 0.68056 | 0.0 | 0.75 Other | | 0.1013 | | | 0.11 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195.00 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 900826.0 ave 900826 max 900826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 900826 Ave neighs/atom = 225.20650 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 43934.7967785367 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0