# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619999974966049*${_u_distance} variable latticeconst_converted equal 3.619999974966049*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61999997496605 Lattice spacing in x,y,z = 3.62 3.62 3.62 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.2 36.2 36.2) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0 0 0) to (36.2 36.2 36.2) create_atoms CPU = 0.004 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Cu #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_002 pair_coeff * * Cu #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9270158353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9270158353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9270158353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_313717476091_002#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 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) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13998.129 -13998.129 -14160 -14160 313.15 313.15 47437.927 47437.927 3644.7211 3644.7211 1000 -13864.497 -13864.497 -14024.313 -14024.313 309.17421 309.17421 47810.724 47810.724 807.7078 807.7078 Loop time of 193.671 on 1 procs for 1000 steps with 4000 atoms Performance: 0.446 ns/day, 53.798 hours/ns, 5.163 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 | 192.78 | 192.78 | 192.78 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14228 | 0.14228 | 0.14228 | 0.0 | 0.07 Output | 0.0002826 | 0.0002826 | 0.0002826 | 0.0 | 0.00 Modify | 0.65105 | 0.65105 | 0.65105 | 0.0 | 0.34 Other | | 0.09984 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13864.497 -13864.497 -14024.313 -14024.313 309.17421 309.17421 47810.724 47810.724 807.7078 807.7078 2000 -13854.345 -13854.345 -14018.645 -14018.645 317.84968 317.84968 47874.622 47874.622 -1263.5392 -1263.5392 Loop time of 201.316 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.921 hours/ns, 4.967 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.43 | 200.43 | 200.43 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14305 | 0.14305 | 0.14305 | 0.0 | 0.07 Output | 0.00023012 | 0.00023012 | 0.00023012 | 0.0 | 0.00 Modify | 0.64791 | 0.64791 | 0.64791 | 0.0 | 0.32 Other | | 0.09888 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311552 ave 311552 max 311552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311552 Ave neighs/atom = 77.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13854.345 -13854.345 -14018.645 -14018.645 317.84968 317.84968 47874.622 47874.622 -1263.5392 -1263.5392 3000 -13857.356 -13857.356 -14018.931 -14018.931 312.57734 312.57734 47791.865 47791.865 936.72461 936.72461 Loop time of 201.407 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.947 hours/ns, 4.965 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.52 | 200.52 | 200.52 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14283 | 0.14283 | 0.14283 | 0.0 | 0.07 Output | 0.00023386 | 0.00023386 | 0.00023386 | 0.0 | 0.00 Modify | 0.64785 | 0.64785 | 0.64785 | 0.0 | 0.32 Other | | 0.09877 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311398 ave 311398 max 311398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311398 Ave neighs/atom = 77.8495 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13857.356 -13857.356 -14018.931 -14018.931 312.57734 312.57734 47791.865 47791.865 936.72461 936.72461 4000 -13862.481 -13862.481 -14021.891 -14021.891 308.38935 308.38935 47818.043 47818.043 220.56288 220.56288 Loop time of 200.688 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.747 hours/ns, 4.983 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.8 | 199.8 | 199.8 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14136 | 0.14136 | 0.14136 | 0.0 | 0.07 Output | 0.00022778 | 0.00022778 | 0.00022778 | 0.0 | 0.00 Modify | 0.6464 | 0.6464 | 0.6464 | 0.0 | 0.32 Other | | 0.09987 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311494 ave 311494 max 311494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311494 Ave neighs/atom = 77.8735 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13862.481 -13862.481 -14021.891 -14021.891 308.38935 308.38935 47818.043 47818.043 220.56288 220.56288 5000 -13857.15 -13857.15 -14020.537 -14020.537 316.08298 316.08298 47850.703 47850.703 -749.44998 -749.44998 Loop time of 201.5 on 1 procs for 1000 steps with 4000 atoms Performance: 0.429 ns/day, 55.972 hours/ns, 4.963 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.61 | 200.61 | 200.61 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.07 Output | 0.00019379 | 0.00019379 | 0.00019379 | 0.0 | 0.00 Modify | 0.65018 | 0.65018 | 0.65018 | 0.0 | 0.32 Other | | 0.1007 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311518 ave 311518 max 311518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311518 Ave neighs/atom = 77.8795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 315.56673126698, Press = -197.764009351231 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13857.15 -13857.15 -14020.537 -14020.537 316.08298 316.08298 47850.703 47850.703 -749.44998 -749.44998 6000 -13855.208 -13855.208 -14017.331 -14017.331 313.63757 313.63757 47815.758 47815.758 358.92016 358.92016 Loop time of 200.469 on 1 procs for 1000 steps with 4000 atoms Performance: 0.431 ns/day, 55.686 hours/ns, 4.988 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.56 | 199.56 | 199.56 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14154 | 0.14154 | 0.14154 | 0.0 | 0.07 Output | 0.00023808 | 0.00023808 | 0.00023808 | 0.0 | 0.00 Modify | 0.67293 | 0.67293 | 0.67293 | 0.0 | 0.34 Other | | 0.09937 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311520 ave 311520 max 311520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311520 Ave neighs/atom = 77.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.897292223419, Press = -45.5623382224092 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13855.208 -13855.208 -14017.331 -14017.331 313.63757 313.63757 47815.758 47815.758 358.92016 358.92016 7000 -13857.648 -13857.648 -14020.62 -14020.62 315.2796 315.2796 47746.505 47746.505 2306.3567 2306.3567 Loop time of 199.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.520 hours/ns, 5.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.97 | 198.97 | 198.97 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14044 | 0.14044 | 0.14044 | 0.0 | 0.07 Output | 0.00025167 | 0.00025167 | 0.00025167 | 0.0 | 0.00 Modify | 0.66729 | 0.66729 | 0.66729 | 0.0 | 0.33 Other | | 0.09945 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311478 ave 311478 max 311478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311478 Ave neighs/atom = 77.8695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.963460598161, Press = 25.7565310263725 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13857.648 -13857.648 -14020.62 -14020.62 315.2796 315.2796 47746.505 47746.505 2306.3567 2306.3567 8000 -13859.747 -13859.747 -14018.352 -14018.352 306.83226 306.83226 47887.129 47887.129 -1614.1891 -1614.1891 Loop time of 199.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.519 hours/ns, 5.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.96 | 198.96 | 198.96 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14059 | 0.14059 | 0.14059 | 0.0 | 0.07 Output | 0.00019061 | 0.00019061 | 0.00019061 | 0.0 | 0.00 Modify | 0.66836 | 0.66836 | 0.66836 | 0.0 | 0.33 Other | | 0.09931 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311648 ave 311648 max 311648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311648 Ave neighs/atom = 77.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.661025735951, Press = 12.6225667076649 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13859.747 -13859.747 -14018.352 -14018.352 306.83226 306.83226 47887.129 47887.129 -1614.1891 -1614.1891 9000 -13863.177 -13863.177 -14024.778 -14024.778 312.62841 312.62841 47827.763 47827.763 -174.65246 -174.65246 Loop time of 199.846 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.513 hours/ns, 5.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.94 | 198.94 | 198.94 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14019 | 0.14019 | 0.14019 | 0.0 | 0.07 Output | 0.00023845 | 0.00023845 | 0.00023845 | 0.0 | 0.00 Modify | 0.66822 | 0.66822 | 0.66822 | 0.0 | 0.33 Other | | 0.09908 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311484 ave 311484 max 311484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311484 Ave neighs/atom = 77.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.706409694248, Press = -7.54974084480328 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13863.177 -13863.177 -14024.778 -14024.778 312.62841 312.62841 47827.763 47827.763 -174.65246 -174.65246 10000 -13855.152 -13855.152 -14020.064 -14020.064 319.0336 319.0336 47812.909 47812.909 567.0309 567.0309 Loop time of 199.868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.519 hours/ns, 5.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.96 | 198.96 | 198.96 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14015 | 0.14015 | 0.14015 | 0.0 | 0.07 Output | 0.00018953 | 0.00018953 | 0.00018953 | 0.0 | 0.00 Modify | 0.66891 | 0.66891 | 0.66891 | 0.0 | 0.33 Other | | 0.09934 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311534 ave 311534 max 311534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311534 Ave neighs/atom = 77.8835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.288551449292, Press = -5.16791339240839 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13855.152 -13855.152 -14020.064 -14020.064 319.0336 319.0336 47812.909 47812.909 567.0309 567.0309 11000 -13858.244 -13858.244 -14022.419 -14022.419 317.60674 317.60674 47787.356 47787.356 984.88477 984.88477 Loop time of 199.699 on 1 procs for 1000 steps with 4000 atoms Performance: 0.433 ns/day, 55.472 hours/ns, 5.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.79 | 198.79 | 198.79 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1401 | 0.1401 | 0.1401 | 0.0 | 0.07 Output | 0.00019178 | 0.00019178 | 0.00019178 | 0.0 | 0.00 Modify | 0.66823 | 0.66823 | 0.66823 | 0.0 | 0.33 Other | | 0.09984 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311498 ave 311498 max 311498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311498 Ave neighs/atom = 77.8745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231217496516, Press = -1.86144235499827 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13858.244 -13858.244 -14022.419 -14022.419 317.60674 317.60674 47787.356 47787.356 984.88477 984.88477 12000 -13860.709 -13860.709 -14022.727 -14022.727 313.4342 313.4342 47885.738 47885.738 -1681.4565 -1681.4565 Loop time of 199.827 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.508 hours/ns, 5.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.92 | 198.92 | 198.92 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14067 | 0.14067 | 0.14067 | 0.0 | 0.07 Output | 0.00019045 | 0.00019045 | 0.00019045 | 0.0 | 0.00 Modify | 0.66704 | 0.66704 | 0.66704 | 0.0 | 0.33 Other | | 0.0998 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311524 ave 311524 max 311524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311524 Ave neighs/atom = 77.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.234306961497, Press = 5.67975304225271 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13860.709 -13860.709 -14022.727 -14022.727 313.4342 313.4342 47885.738 47885.738 -1681.4565 -1681.4565 13000 -13855.672 -13855.672 -14021.711 -14021.711 321.21302 321.21302 47873.507 47873.507 -1382.0138 -1382.0138 Loop time of 200.199 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.611 hours/ns, 4.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.29 | 199.29 | 199.29 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13965 | 0.13965 | 0.13965 | 0.0 | 0.07 Output | 0.00024245 | 0.00024245 | 0.00024245 | 0.0 | 0.00 Modify | 0.66862 | 0.66862 | 0.66862 | 0.0 | 0.33 Other | | 0.09955 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311528 ave 311528 max 311528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311528 Ave neighs/atom = 77.882 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.483740015586, Press = -7.98938722655994 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13855.672 -13855.672 -14021.711 -14021.711 321.21302 321.21302 47873.507 47873.507 -1382.0138 -1382.0138 14000 -13857.06 -13857.06 -14016.222 -14016.222 307.90827 307.90827 47767.649 47767.649 1715.4205 1715.4205 Loop time of 199.881 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.523 hours/ns, 5.003 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.97 | 198.97 | 198.97 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14076 | 0.14076 | 0.14076 | 0.0 | 0.07 Output | 0.00042282 | 0.00042282 | 0.00042282 | 0.0 | 0.00 Modify | 0.66794 | 0.66794 | 0.66794 | 0.0 | 0.33 Other | | 0.09964 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311460 ave 311460 max 311460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311460 Ave neighs/atom = 77.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.446429630082, Press = -1.61546246939674 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13857.06 -13857.06 -14016.222 -14016.222 307.90827 307.90827 47767.649 47767.649 1715.4205 1715.4205 15000 -13857.928 -13857.928 -14021.311 -14021.311 316.076 316.076 47809.2 47809.2 355.50427 355.50427 Loop time of 199.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.510 hours/ns, 5.004 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 198.93 | 198.93 | 198.93 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13935 | 0.13935 | 0.13935 | 0.0 | 0.07 Output | 0.0002349 | 0.0002349 | 0.0002349 | 0.0 | 0.00 Modify | 0.66907 | 0.66907 | 0.66907 | 0.0 | 0.33 Other | | 0.09997 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311474 ave 311474 max 311474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311474 Ave neighs/atom = 77.8685 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.142465650132, Press = 2.31917019773541 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13857.928 -13857.928 -14021.311 -14021.311 316.076 316.076 47809.2 47809.2 355.50427 355.50427 16000 -13858.792 -13858.792 -14020.833 -14020.833 313.47807 313.47807 47860.234 47860.234 -1085.1137 -1085.1137 Loop time of 200.005 on 1 procs for 1000 steps with 4000 atoms Performance: 0.432 ns/day, 55.557 hours/ns, 5.000 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 199.1 | 199.1 | 199.1 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14003 | 0.14003 | 0.14003 | 0.0 | 0.07 Output | 0.00019137 | 0.00019137 | 0.00019137 | 0.0 | 0.00 Modify | 0.66848 | 0.66848 | 0.66848 | 0.0 | 0.33 Other | | 0.09919 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311456 ave 311456 max 311456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311456 Ave neighs/atom = 77.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.142743855303, Press = 1.30157659186078 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13858.792 -13858.792 -14020.833 -14020.833 313.47807 313.47807 47860.234 47860.234 -1085.1137 -1085.1137 17000 -13860.602 -13860.602 -14019.807 -14019.807 307.99268 307.99268 47858.473 47858.473 -983.61728 -983.61728 Loop time of 228.113 on 1 procs for 1000 steps with 4000 atoms Performance: 0.379 ns/day, 63.365 hours/ns, 4.384 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 227.04 | 227.04 | 227.04 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15987 | 0.15987 | 0.15987 | 0.0 | 0.07 Output | 0.00019276 | 0.00019276 | 0.00019276 | 0.0 | 0.00 Modify | 0.80549 | 0.80549 | 0.80549 | 0.0 | 0.35 Other | | 0.1072 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311512 ave 311512 max 311512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311512 Ave neighs/atom = 77.878 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.146689660728, Press = -3.25951742317668 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13860.602 -13860.602 -14019.807 -14019.807 307.99268 307.99268 47858.473 47858.473 -983.61728 -983.61728 18000 -13862.983 -13862.983 -14024.613 -14024.613 312.68319 312.68319 47776.989 47776.989 1353.2147 1353.2147 Loop time of 236.964 on 1 procs for 1000 steps with 4000 atoms Performance: 0.365 ns/day, 65.823 hours/ns, 4.220 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.84 | 235.84 | 235.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16642 | 0.16642 | 0.16642 | 0.0 | 0.07 Output | 0.00024883 | 0.00024883 | 0.00024883 | 0.0 | 0.00 Modify | 0.84928 | 0.84928 | 0.84928 | 0.0 | 0.36 Other | | 0.1095 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311460 ave 311460 max 311460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311460 Ave neighs/atom = 77.865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.123436794939, Press = -7.2469339882638 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13862.983 -13862.983 -14024.613 -14024.613 312.68319 312.68319 47776.989 47776.989 1353.2147 1353.2147 19000 -13858.801 -13858.801 -14020.002 -14020.002 311.8546 311.8546 47775.753 47775.753 1345.9185 1345.9185 Loop time of 214.749 on 1 procs for 1000 steps with 4000 atoms Performance: 0.402 ns/day, 59.652 hours/ns, 4.657 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 213.76 | 213.76 | 213.76 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15158 | 0.15158 | 0.15158 | 0.0 | 0.07 Output | 0.0002482 | 0.0002482 | 0.0002482 | 0.0 | 0.00 Modify | 0.73981 | 0.73981 | 0.73981 | 0.0 | 0.34 Other | | 0.1004 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311576 ave 311576 max 311576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311576 Ave neighs/atom = 77.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.060107838273, Press = 1.22219830236713 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13858.801 -13858.801 -14020.002 -14020.002 311.8546 311.8546 47775.753 47775.753 1345.9185 1345.9185 20000 -13854.518 -13854.518 -14018.59 -14018.59 317.4083 317.4083 47829.883 47829.883 64.846451 64.846451 Loop time of 237.85 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.069 hours/ns, 4.204 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.74 | 236.74 | 236.74 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16509 | 0.16509 | 0.16509 | 0.0 | 0.07 Output | 0.00025058 | 0.00025058 | 0.00025058 | 0.0 | 0.00 Modify | 0.8317 | 0.8317 | 0.8317 | 0.0 | 0.35 Other | | 0.1082 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311606 ave 311606 max 311606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311606 Ave neighs/atom = 77.9015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.937762163909, Press = 1.02765433448437 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13854.518 -13854.518 -14018.59 -14018.59 317.4083 317.4083 47829.883 47829.883 64.846451 64.846451 21000 -13862.081 -13862.081 -14020.645 -14020.645 306.75214 306.75214 47821.477 47821.477 -37.031744 -37.031744 Loop time of 237.726 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.035 hours/ns, 4.207 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.6 | 236.6 | 236.6 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16627 | 0.16627 | 0.16627 | 0.0 | 0.07 Output | 0.00023275 | 0.00023275 | 0.00023275 | 0.0 | 0.00 Modify | 0.8518 | 0.8518 | 0.8518 | 0.0 | 0.36 Other | | 0.1089 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311472 ave 311472 max 311472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311472 Ave neighs/atom = 77.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.929335030833, Press = -0.473660638202699 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13862.081 -13862.081 -14020.645 -14020.645 306.75214 306.75214 47821.477 47821.477 -37.031744 -37.031744 22000 -13860.254 -13860.254 -14022.945 -14022.945 314.73737 314.73737 47832.659 47832.659 -106.50586 -106.50586 Loop time of 238.055 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.126 hours/ns, 4.201 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.92 | 236.92 | 236.92 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16717 | 0.16717 | 0.16717 | 0.0 | 0.07 Output | 0.00023601 | 0.00023601 | 0.00023601 | 0.0 | 0.00 Modify | 0.85574 | 0.85574 | 0.85574 | 0.0 | 0.36 Other | | 0.1097 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311570 ave 311570 max 311570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311570 Ave neighs/atom = 77.8925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.939074250961, Press = 1.70753850077173 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13860.254 -13860.254 -14022.945 -14022.945 314.73737 314.73737 47832.659 47832.659 -106.50586 -106.50586 23000 -13857.3 -13857.3 -14019.325 -14019.325 313.44794 313.44794 47889.077 47889.077 -2071.4568 -2071.4568 Loop time of 238.001 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.111 hours/ns, 4.202 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.86 | 236.86 | 236.86 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.07 Output | 0.00026527 | 0.00026527 | 0.00026527 | 0.0 | 0.00 Modify | 0.86231 | 0.86231 | 0.86231 | 0.0 | 0.36 Other | | 0.1096 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311650 ave 311650 max 311650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311650 Ave neighs/atom = 77.9125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.829705225053, Press = -2.16906300805478 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13857.3 -13857.3 -14019.325 -14019.325 313.44794 313.44794 47889.077 47889.077 -2071.4568 -2071.4568 24000 -13859.231 -13859.231 -14019.03 -14019.03 309.14104 309.14104 47785.988 47785.988 1208.2179 1208.2179 Loop time of 237.952 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.098 hours/ns, 4.203 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.82 | 236.82 | 236.82 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16724 | 0.16724 | 0.16724 | 0.0 | 0.07 Output | 0.00019123 | 0.00019123 | 0.00019123 | 0.0 | 0.00 Modify | 0.85654 | 0.85654 | 0.85654 | 0.0 | 0.36 Other | | 0.1094 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311438 ave 311438 max 311438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311438 Ave neighs/atom = 77.8595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.821469391014, Press = -1.19318931646458 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13859.231 -13859.231 -14019.03 -14019.03 309.14104 309.14104 47785.988 47785.988 1208.2179 1208.2179 25000 -13862.807 -13862.807 -14020.346 -14020.346 304.76996 304.76996 47824.862 47824.862 -116.66777 -116.66777 Loop time of 237.873 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.076 hours/ns, 4.204 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.75 | 236.75 | 236.75 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16736 | 0.16736 | 0.16736 | 0.0 | 0.07 Output | 0.00026857 | 0.00026857 | 0.00026857 | 0.0 | 0.00 Modify | 0.84754 | 0.84754 | 0.84754 | 0.0 | 0.36 Other | | 0.1095 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311558 ave 311558 max 311558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311558 Ave neighs/atom = 77.8895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.797912470475, Press = 0.357357679313223 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13862.807 -13862.807 -14020.346 -14020.346 304.76996 304.76996 47824.862 47824.862 -116.66777 -116.66777 26000 -13854.527 -13854.527 -14020.732 -14020.732 321.53644 321.53644 47814.445 47814.445 438.42651 438.42651 Loop time of 237.938 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.094 hours/ns, 4.203 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.85 | 236.85 | 236.85 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16286 | 0.16286 | 0.16286 | 0.0 | 0.07 Output | 0.00024213 | 0.00024213 | 0.00024213 | 0.0 | 0.00 Modify | 0.81508 | 0.81508 | 0.81508 | 0.0 | 0.34 Other | | 0.1071 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311488 ave 311488 max 311488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311488 Ave neighs/atom = 77.872 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.688034664731, Press = 0.458078507518332 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13854.527 -13854.527 -14020.732 -14020.732 321.53644 321.53644 47814.445 47814.445 438.42651 438.42651 27000 -13856.79 -13856.79 -14019.536 -14019.536 314.84291 314.84291 47841.685 47841.685 -477.58104 -477.58104 Loop time of 238.029 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.119 hours/ns, 4.201 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.92 | 236.92 | 236.92 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16706 | 0.16706 | 0.16706 | 0.0 | 0.07 Output | 0.00019551 | 0.00019551 | 0.00019551 | 0.0 | 0.00 Modify | 0.83701 | 0.83701 | 0.83701 | 0.0 | 0.35 Other | | 0.1074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311496 ave 311496 max 311496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311496 Ave neighs/atom = 77.874 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.685324682511, Press = -0.0276515198721555 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13856.79 -13856.79 -14019.536 -14019.536 314.84291 314.84291 47841.685 47841.685 -477.58104 -477.58104 28000 -13853.406 -13853.406 -14018.042 -14018.042 318.49895 318.49895 47856.095 47856.095 -632.14542 -632.14542 Loop time of 238.138 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.150 hours/ns, 4.199 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.04 | 237.04 | 237.04 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1643 | 0.1643 | 0.1643 | 0.0 | 0.07 Output | 0.00024833 | 0.00024833 | 0.00024833 | 0.0 | 0.00 Modify | 0.82765 | 0.82765 | 0.82765 | 0.0 | 0.35 Other | | 0.1074 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311516 ave 311516 max 311516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311516 Ave neighs/atom = 77.879 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.689860847794, Press = -2.05562499404196 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13853.406 -13853.406 -14018.042 -14018.042 318.49895 318.49895 47856.095 47856.095 -632.14542 -632.14542 29000 -13860.468 -13860.468 -14020.928 -14020.928 310.41979 310.41979 47731.036 47731.036 2594.5644 2594.5644 Loop time of 238.058 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.127 hours/ns, 4.201 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.93 | 236.93 | 236.93 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1666 | 0.1666 | 0.1666 | 0.0 | 0.07 Output | 0.00025613 | 0.00025613 | 0.00025613 | 0.0 | 0.00 Modify | 0.85279 | 0.85279 | 0.85279 | 0.0 | 0.36 Other | | 0.1099 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311396 ave 311396 max 311396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311396 Ave neighs/atom = 77.849 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.764362893449, Press = -1.03418924552468 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13860.468 -13860.468 -14020.928 -14020.928 310.41979 310.41979 47731.036 47731.036 2594.5644 2594.5644 30000 -13857.782 -13857.782 -14020.633 -14020.633 315.04597 315.04597 47811.486 47811.486 463.83004 463.83004 Loop time of 238.444 on 1 procs for 1000 steps with 4000 atoms Performance: 0.362 ns/day, 66.235 hours/ns, 4.194 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.34 | 237.34 | 237.34 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16338 | 0.16338 | 0.16338 | 0.0 | 0.07 Output | 0.00019525 | 0.00019525 | 0.00019525 | 0.0 | 0.00 Modify | 0.82906 | 0.82906 | 0.82906 | 0.0 | 0.35 Other | | 0.1076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311586 ave 311586 max 311586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311586 Ave neighs/atom = 77.8965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.865549360918, Press = 2.79253839455094 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13857.782 -13857.782 -14020.633 -14020.633 315.04597 315.04597 47811.486 47811.486 463.83004 463.83004 31000 -13856.104 -13856.104 -14019.157 -14019.157 315.43562 315.43562 47870.446 47870.446 -1149.1541 -1149.1541 Loop time of 238.006 on 1 procs for 1000 steps with 4000 atoms Performance: 0.363 ns/day, 66.113 hours/ns, 4.202 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.91 | 236.91 | 236.91 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16401 | 0.16401 | 0.16401 | 0.0 | 0.07 Output | 0.00025124 | 0.00025124 | 0.00025124 | 0.0 | 0.00 Modify | 0.82754 | 0.82754 | 0.82754 | 0.0 | 0.35 Other | | 0.108 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311514 ave 311514 max 311514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311514 Ave neighs/atom = 77.8785 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.894269592976, Press = -0.680319112684353 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13856.104 -13856.104 -14019.157 -14019.157 315.43562 315.43562 47870.446 47870.446 -1149.1541 -1149.1541 32000 -13856.235 -13856.235 -14016.826 -14016.826 310.67348 310.67348 47811.762 47811.762 390.3291 390.3291 Loop time of 237.175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.882 hours/ns, 4.216 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.06 | 236.06 | 236.06 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16638 | 0.16638 | 0.16638 | 0.0 | 0.07 Output | 0.00026426 | 0.00026426 | 0.00026426 | 0.0 | 0.00 Modify | 0.8414 | 0.8414 | 0.8414 | 0.0 | 0.35 Other | | 0.1076 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311484 ave 311484 max 311484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311484 Ave neighs/atom = 77.871 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.926052338139, Press = -0.826026447872949 next a jump SELF top variable a loop 2000 run 1000 Generated 0 of 0 mixed pair_coeff terms from geometric mixing rule Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13856.235 -13856.235 -14016.826 -14016.826 310.67348 310.67348 47811.762 47811.762 390.3291 390.3291 33000 -13859.135 -13859.135 -14020.629 -14020.629 312.42261 312.42261 47792.307 47792.307 1125.1763 1125.1763 Loop time of 237.273 on 1 procs for 1000 steps with 4000 atoms Performance: 0.364 ns/day, 65.909 hours/ns, 4.215 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 236.19 | 236.19 | 236.19 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16236 | 0.16236 | 0.16236 | 0.0 | 0.07 Output | 0.000241 | 0.000241 | 0.000241 | 0.0 | 0.00 Modify | 0.81868 | 0.81868 | 0.81868 | 0.0 | 0.35 Other | | 0.1058 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311522 ave 311522 max 311522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311522 Ave neighs/atom = 77.8805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 47825.465510136 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0