# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.94974747300148*${_u_distance} variable latticeconst_converted equal 4.94974747300148*1 lattice fcc ${latticeconst_converted} lattice fcc 4.94974747300148 Lattice spacing in x,y,z = 4.9497475 4.9497475 4.9497475 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (49.497475 49.497475 49.497475) create_atoms CPU = 0.005 seconds variable mass_converted equal 207.2*${_u_mass} variable mass_converted equal 207.2*1 kim_interactions Pb WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Pb #=== BEGIN kim interactions ================================== pair_style kim MEAM_LAMMPS_KimLee_2017_MgPb__MO_325675357262_001 pair_coeff * * Pb #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 207.2 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 121268.813318623 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121268.813318623/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 121268.813318623/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 121268.813318623/(1*1*${_u_distance}) variable V0_metal equal 121268.813318623/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 121268.813318623*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 121268.813318623 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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_325675357262_001#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 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 -7987.791 -7987.791 -8160 -8160 333.15 333.15 121268.81 121268.81 1516.7925 1516.7925 1000 -7787.2804 -7787.2804 -7968.686 -7968.686 350.94147 350.94147 124886.58 124886.58 81.44851 81.44851 Loop time of 332.785 on 1 procs for 1000 steps with 4000 atoms Performance: 0.260 ns/day, 92.440 hours/ns, 3.005 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 | 331.71 | 331.71 | 331.71 | 0.0 | 99.68 Neigh | 0.18559 | 0.18559 | 0.18559 | 0.0 | 0.06 Comm | 0.14693 | 0.14693 | 0.14693 | 0.0 | 0.04 Output | 0.00022338 | 0.00022338 | 0.00022338 | 0.0 | 0.00 Modify | 0.64649 | 0.64649 | 0.64649 | 0.0 | 0.19 Other | | 0.0946 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5831.00 ave 5831 max 5831 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: 278270.0 ave 278270 max 278270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278270 Ave neighs/atom = 69.567500 Neighbor list builds = 4 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7787.2804 -7787.2804 -7968.686 -7968.686 350.94147 350.94147 124886.58 124886.58 81.44851 81.44851 2000 -7803.3843 -7803.3843 -7974.853 -7974.853 331.71781 331.71781 124892.2 124892.2 -282.73674 -282.73674 Loop time of 322.051 on 1 procs for 1000 steps with 4000 atoms Performance: 0.268 ns/day, 89.459 hours/ns, 3.105 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 320.99 | 320.99 | 320.99 | 0.0 | 99.67 Neigh | 0.18631 | 0.18631 | 0.18631 | 0.0 | 0.06 Comm | 0.14535 | 0.14535 | 0.14535 | 0.0 | 0.05 Output | 0.00021333 | 0.00021333 | 0.00021333 | 0.0 | 0.00 Modify | 0.63755 | 0.63755 | 0.63755 | 0.0 | 0.20 Other | | 0.09503 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278404.0 ave 278404 max 278404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278404 Ave neighs/atom = 69.601000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7803.3843 -7803.3843 -7974.853 -7974.853 331.71781 331.71781 124892.2 124892.2 -282.73674 -282.73674 3000 -7799.9548 -7799.9548 -7971.9465 -7971.9465 332.72944 332.72944 124919.75 124919.75 -143.55102 -143.55102 Loop time of 322.835 on 1 procs for 1000 steps with 4000 atoms Performance: 0.268 ns/day, 89.676 hours/ns, 3.098 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 321.77 | 321.77 | 321.77 | 0.0 | 99.67 Neigh | 0.18662 | 0.18662 | 0.18662 | 0.0 | 0.06 Comm | 0.14577 | 0.14577 | 0.14577 | 0.0 | 0.05 Output | 0.00021298 | 0.00021298 | 0.00021298 | 0.0 | 0.00 Modify | 0.63701 | 0.63701 | 0.63701 | 0.0 | 0.20 Other | | 0.0952 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5836.00 ave 5836 max 5836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279278.0 ave 279278 max 279278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279278 Ave neighs/atom = 69.819500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7799.9548 -7799.9548 -7971.9465 -7971.9465 332.72944 332.72944 124919.75 124919.75 -143.55102 -143.55102 4000 -7805.4482 -7805.4482 -7975.4703 -7975.4703 328.91917 328.91917 124808.8 124808.8 48.412781 48.412781 Loop time of 323.514 on 1 procs for 1000 steps with 4000 atoms Performance: 0.267 ns/day, 89.865 hours/ns, 3.091 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.45 | 322.45 | 322.45 | 0.0 | 99.67 Neigh | 0.18652 | 0.18652 | 0.18652 | 0.0 | 0.06 Comm | 0.14488 | 0.14488 | 0.14488 | 0.0 | 0.04 Output | 0.00021237 | 0.00021237 | 0.00021237 | 0.0 | 0.00 Modify | 0.63865 | 0.63865 | 0.63865 | 0.0 | 0.20 Other | | 0.09598 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279460.0 ave 279460 max 279460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279460 Ave neighs/atom = 69.865000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7805.4482 -7805.4482 -7975.4703 -7975.4703 328.91917 328.91917 124808.8 124808.8 48.412781 48.412781 5000 -7798.0796 -7798.0796 -7974.5689 -7974.5689 341.43057 341.43057 124721.95 124721.95 456.8592 456.8592 Loop time of 323.795 on 1 procs for 1000 steps with 4000 atoms Performance: 0.267 ns/day, 89.943 hours/ns, 3.088 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.72 | 322.72 | 322.72 | 0.0 | 99.67 Neigh | 0.18728 | 0.18728 | 0.18728 | 0.0 | 0.06 Comm | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.05 Output | 0.00017798 | 0.00017798 | 0.00017798 | 0.0 | 0.00 Modify | 0.64557 | 0.64557 | 0.64557 | 0.0 | 0.20 Other | | 0.09469 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279000.0 ave 279000 max 279000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279000 Ave neighs/atom = 69.750000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 339.609063932732, Press = -155.49439558709 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7798.0796 -7798.0796 -7974.5689 -7974.5689 341.43057 341.43057 124721.95 124721.95 456.8592 456.8592 6000 -7809.5326 -7809.5326 -7982.018 -7982.018 333.68484 333.68484 124721.12 124721.12 -38.434413 -38.434413 Loop time of 323.867 on 1 procs for 1000 steps with 4000 atoms Performance: 0.267 ns/day, 89.963 hours/ns, 3.088 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.78 | 322.78 | 322.78 | 0.0 | 99.66 Neigh | 0.186 | 0.186 | 0.186 | 0.0 | 0.06 Comm | 0.1451 | 0.1451 | 0.1451 | 0.0 | 0.04 Output | 0.00017838 | 0.00017838 | 0.00017838 | 0.0 | 0.00 Modify | 0.661 | 0.661 | 0.661 | 0.0 | 0.20 Other | | 0.09511 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279866.0 ave 279866 max 279866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279866 Ave neighs/atom = 69.966500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.784671801266, Press = -14.4650064337085 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7809.5326 -7809.5326 -7982.018 -7982.018 333.68484 333.68484 124721.12 124721.12 -38.434413 -38.434413 7000 -7808.5834 -7808.5834 -7979.2407 -7979.2407 330.148 330.148 124791.21 124791.21 -175.12364 -175.12364 Loop time of 323.152 on 1 procs for 1000 steps with 4000 atoms Performance: 0.267 ns/day, 89.764 hours/ns, 3.095 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 322.06 | 322.06 | 322.06 | 0.0 | 99.66 Neigh | 0.18615 | 0.18615 | 0.18615 | 0.0 | 0.06 Comm | 0.14555 | 0.14555 | 0.14555 | 0.0 | 0.05 Output | 0.00017725 | 0.00017725 | 0.00017725 | 0.0 | 0.00 Modify | 0.66034 | 0.66034 | 0.66034 | 0.0 | 0.20 Other | | 0.09489 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279588.0 ave 279588 max 279588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279588 Ave neighs/atom = 69.897000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.337596104006, Press = -1.17580749281858 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7808.5834 -7808.5834 -7979.2407 -7979.2407 330.148 330.148 124791.21 124791.21 -175.12364 -175.12364 8000 -7807.6325 -7807.6325 -7980.9158 -7980.9158 335.22829 335.22829 124538.62 124538.62 670.49371 670.49371 Loop time of 327.002 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.834 hours/ns, 3.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.89 | 325.89 | 325.89 | 0.0 | 99.66 Neigh | 0.18658 | 0.18658 | 0.18658 | 0.0 | 0.06 Comm | 0.14857 | 0.14857 | 0.14857 | 0.0 | 0.05 Output | 0.00017836 | 0.00017836 | 0.00017836 | 0.0 | 0.00 Modify | 0.67965 | 0.67965 | 0.67965 | 0.0 | 0.21 Other | | 0.09553 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280256.0 ave 280256 max 280256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280256 Ave neighs/atom = 70.064000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.274601526878, Press = 0.547547724711668 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7807.6325 -7807.6325 -7980.9158 -7980.9158 335.22829 335.22829 124538.62 124538.62 670.49371 670.49371 9000 -7811.1847 -7811.1847 -7983.3186 -7983.3186 333.00456 333.00456 124649.53 124649.53 161.77865 161.77865 Loop time of 324.861 on 1 procs for 1000 steps with 4000 atoms Performance: 0.266 ns/day, 90.239 hours/ns, 3.078 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 323.77 | 323.77 | 323.77 | 0.0 | 99.66 Neigh | 0.1864 | 0.1864 | 0.1864 | 0.0 | 0.06 Comm | 0.14743 | 0.14743 | 0.14743 | 0.0 | 0.05 Output | 0.0001784 | 0.0001784 | 0.0001784 | 0.0 | 0.00 Modify | 0.66545 | 0.66545 | 0.66545 | 0.0 | 0.20 Other | | 0.09537 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280424.0 ave 280424 max 280424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280424 Ave neighs/atom = 70.106000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.19548961972, Press = -3.18297062044974 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7811.1847 -7811.1847 -7983.3186 -7983.3186 333.00456 333.00456 124649.53 124649.53 161.77865 161.77865 10000 -7803.7227 -7803.7227 -7979.8202 -7979.8202 340.67253 340.67253 124771 124771 -57.408941 -57.408941 Loop time of 366.913 on 1 procs for 1000 steps with 4000 atoms Performance: 0.235 ns/day, 101.920 hours/ns, 2.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 365.68 | 365.68 | 365.68 | 0.0 | 99.67 Neigh | 0.15354 | 0.15354 | 0.15354 | 0.0 | 0.04 Comm | 0.1643 | 0.1643 | 0.1643 | 0.0 | 0.04 Output | 0.00018249 | 0.00018249 | 0.00018249 | 0.0 | 0.00 Modify | 0.80867 | 0.80867 | 0.80867 | 0.0 | 0.22 Other | | 0.1022 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279140.0 ave 279140 max 279140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279140 Ave neighs/atom = 69.785000 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.583079173187, Press = -3.69658723845149 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7803.7227 -7803.7227 -7979.8202 -7979.8202 340.67253 340.67253 124771 124771 -57.408941 -57.408941 11000 -7801.0628 -7801.0628 -7981.6057 -7981.6057 349.27257 349.27257 124813.57 124813.57 -379.84831 -379.84831 Loop time of 373.457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.738 hours/ns, 2.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.14 | 372.14 | 372.14 | 0.0 | 99.65 Neigh | 0.20507 | 0.20507 | 0.20507 | 0.0 | 0.05 Comm | 0.16965 | 0.16965 | 0.16965 | 0.0 | 0.05 Output | 0.00018063 | 0.00018063 | 0.00018063 | 0.0 | 0.00 Modify | 0.83599 | 0.83599 | 0.83599 | 0.0 | 0.22 Other | | 0.1043 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279230.0 ave 279230 max 279230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279230 Ave neighs/atom = 69.807500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.666675780127, Press = -8.50716639564457 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7801.0628 -7801.0628 -7981.6057 -7981.6057 349.27257 349.27257 124813.57 124813.57 -379.84831 -379.84831 12000 -7804.9552 -7804.9552 -7977.3813 -7977.3813 333.56994 333.56994 124900.39 124900.39 -409.49308 -409.49308 Loop time of 374.682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 104.078 hours/ns, 2.669 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 373.36 | 373.36 | 373.36 | 0.0 | 99.65 Neigh | 0.20393 | 0.20393 | 0.20393 | 0.0 | 0.05 Comm | 0.16979 | 0.16979 | 0.16979 | 0.0 | 0.05 Output | 0.0001772 | 0.0001772 | 0.0001772 | 0.0 | 0.00 Modify | 0.84003 | 0.84003 | 0.84003 | 0.0 | 0.22 Other | | 0.1046 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5832.00 ave 5832 max 5832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279558.0 ave 279558 max 279558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279558 Ave neighs/atom = 69.889500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.835756594167, Press = -2.49129772177008 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7804.9552 -7804.9552 -7977.3813 -7977.3813 333.56994 333.56994 124900.39 124900.39 -409.49308 -409.49308 13000 -7804.1457 -7804.1457 -7978.1375 -7978.1375 336.5989 336.5989 124801.27 124801.27 -139.08337 -139.08337 Loop time of 326.674 on 1 procs for 1000 steps with 4000 atoms Performance: 0.264 ns/day, 90.743 hours/ns, 3.061 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 325.62 | 325.62 | 325.62 | 0.0 | 99.68 Neigh | 0.13991 | 0.13991 | 0.13991 | 0.0 | 0.04 Comm | 0.14676 | 0.14676 | 0.14676 | 0.0 | 0.04 Output | 0.00021633 | 0.00021633 | 0.00021633 | 0.0 | 0.00 Modify | 0.67521 | 0.67521 | 0.67521 | 0.0 | 0.21 Other | | 0.09638 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278594.0 ave 278594 max 278594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278594 Ave neighs/atom = 69.648500 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.750717814032, Press = -1.29322121215147 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7804.1457 -7804.1457 -7978.1375 -7978.1375 336.5989 336.5989 124801.27 124801.27 -139.08337 -139.08337 14000 -7801.073 -7801.073 -7976.2839 -7976.2839 338.9573 338.9573 124766.53 124766.53 179.98369 179.98369 Loop time of 358.485 on 1 procs for 1000 steps with 4000 atoms Performance: 0.241 ns/day, 99.579 hours/ns, 2.790 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 357.24 | 357.24 | 357.24 | 0.0 | 99.65 Neigh | 0.1995 | 0.1995 | 0.1995 | 0.0 | 0.06 Comm | 0.16256 | 0.16256 | 0.16256 | 0.0 | 0.05 Output | 0.00017955 | 0.00017955 | 0.00017955 | 0.0 | 0.00 Modify | 0.7835 | 0.7835 | 0.7835 | 0.0 | 0.22 Other | | 0.1015 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279344.0 ave 279344 max 279344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279344 Ave neighs/atom = 69.836000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.831500778662, Press = -1.27245794069344 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7801.073 -7801.073 -7976.2839 -7976.2839 338.9573 338.9573 124766.53 124766.53 179.98369 179.98369 15000 -7810.8404 -7810.8404 -7984.5057 -7984.5057 335.96737 335.96737 124553.27 124553.27 436.83806 436.83806 Loop time of 374.143 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.929 hours/ns, 2.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.88 | 372.88 | 372.88 | 0.0 | 99.66 Neigh | 0.15212 | 0.15212 | 0.15212 | 0.0 | 0.04 Comm | 0.1686 | 0.1686 | 0.1686 | 0.0 | 0.05 Output | 0.00017883 | 0.00017883 | 0.00017883 | 0.0 | 0.00 Modify | 0.83921 | 0.83921 | 0.83921 | 0.0 | 0.22 Other | | 0.1044 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279850.0 ave 279850 max 279850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279850 Ave neighs/atom = 69.962500 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.793538612187, Press = -2.6382953925939 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7810.8404 -7810.8404 -7984.5057 -7984.5057 335.96737 335.96737 124553.27 124553.27 436.83806 436.83806 16000 -7810.7821 -7810.7821 -7982.6914 -7982.6914 332.57024 332.57024 124662.46 124662.46 84.068089 84.068089 Loop time of 374.121 on 1 procs for 1000 steps with 4000 atoms Performance: 0.231 ns/day, 103.923 hours/ns, 2.673 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 372.81 | 372.81 | 372.81 | 0.0 | 99.65 Neigh | 0.20281 | 0.20281 | 0.20281 | 0.0 | 0.05 Comm | 0.16877 | 0.16877 | 0.16877 | 0.0 | 0.05 Output | 0.00022934 | 0.00022934 | 0.00022934 | 0.0 | 0.00 Modify | 0.8341 | 0.8341 | 0.8341 | 0.0 | 0.22 Other | | 0.1041 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279648.0 ave 279648 max 279648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279648 Ave neighs/atom = 69.912000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.686160615776, Press = -3.55890688685602 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7810.7821 -7810.7821 -7982.6914 -7982.6914 332.57024 332.57024 124662.46 124662.46 84.068089 84.068089 17000 -7810.6276 -7810.6276 -7984.975 -7984.975 337.28697 337.28697 124698.96 124698.96 -156.70574 -156.70574 Loop time of 370.502 on 1 procs for 1000 steps with 4000 atoms Performance: 0.233 ns/day, 102.917 hours/ns, 2.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 369.21 | 369.21 | 369.21 | 0.0 | 99.65 Neigh | 0.19863 | 0.19863 | 0.19863 | 0.0 | 0.05 Comm | 0.16741 | 0.16741 | 0.16741 | 0.0 | 0.05 Output | 0.00017622 | 0.00017622 | 0.00017622 | 0.0 | 0.00 Modify | 0.82659 | 0.82659 | 0.82659 | 0.0 | 0.22 Other | | 0.1037 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279932.0 ave 279932 max 279932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279932 Ave neighs/atom = 69.983000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.76731689113, Press = -1.35799682031655 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7810.6276 -7810.6276 -7984.975 -7984.975 337.28697 337.28697 124698.96 124698.96 -156.70574 -156.70574 18000 -7810.7146 -7810.7146 -7980.6642 -7980.6642 328.77897 328.77897 124784.03 124784.03 -268.04751 -268.04751 Loop time of 356.472 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.020 hours/ns, 2.805 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.23 | 355.23 | 355.23 | 0.0 | 99.65 Neigh | 0.2005 | 0.2005 | 0.2005 | 0.0 | 0.06 Comm | 0.16057 | 0.16057 | 0.16057 | 0.0 | 0.05 Output | 0.00022882 | 0.00022882 | 0.00022882 | 0.0 | 0.00 Modify | 0.77583 | 0.77583 | 0.77583 | 0.0 | 0.22 Other | | 0.1012 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279606.0 ave 279606 max 279606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279606 Ave neighs/atom = 69.901500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.709541707622, Press = -0.919221507601914 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7810.7146 -7810.7146 -7980.6642 -7980.6642 328.77897 328.77897 124784.03 124784.03 -268.04751 -268.04751 19000 -7806.7556 -7806.7556 -7980.4765 -7980.4765 336.07498 336.07498 124712.36 124712.36 46.583157 46.583157 Loop time of 352.708 on 1 procs for 1000 steps with 4000 atoms Performance: 0.245 ns/day, 97.974 hours/ns, 2.835 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 351.49 | 351.49 | 351.49 | 0.0 | 99.65 Neigh | 0.19535 | 0.19535 | 0.19535 | 0.0 | 0.06 Comm | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.05 Output | 0.00018113 | 0.00018113 | 0.00018113 | 0.0 | 0.00 Modify | 0.76124 | 0.76124 | 0.76124 | 0.0 | 0.22 Other | | 0.09998 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279114.0 ave 279114 max 279114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279114 Ave neighs/atom = 69.778500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.58981344273, Press = -1.64105947707013 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7806.7556 -7806.7556 -7980.4765 -7980.4765 336.07498 336.07498 124712.36 124712.36 46.583157 46.583157 20000 -7802.8458 -7802.8458 -7978.5676 -7978.5676 339.94584 339.94584 124866.95 124866.95 -264.65038 -264.65038 Loop time of 356.765 on 1 procs for 1000 steps with 4000 atoms Performance: 0.242 ns/day, 99.101 hours/ns, 2.803 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 355.52 | 355.52 | 355.52 | 0.0 | 99.65 Neigh | 0.20083 | 0.20083 | 0.20083 | 0.0 | 0.06 Comm | 0.16049 | 0.16049 | 0.16049 | 0.0 | 0.04 Output | 0.00022934 | 0.00022934 | 0.00022934 | 0.0 | 0.00 Modify | 0.77658 | 0.77658 | 0.77658 | 0.0 | 0.22 Other | | 0.1017 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5835.00 ave 5835 max 5835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279284.0 ave 279284 max 279284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279284 Ave neighs/atom = 69.821000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.540414244779, Press = -1.30261426449614 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7802.8458 -7802.8458 -7978.5676 -7978.5676 339.94584 339.94584 124866.95 124866.95 -264.65038 -264.65038 21000 -7807.1644 -7807.1644 -7980.4696 -7980.4696 335.27067 335.27067 124619.36 124619.36 387.53922 387.53922 Loop time of 355.021 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.617 hours/ns, 2.817 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 353.79 | 353.79 | 353.79 | 0.0 | 99.65 Neigh | 0.19632 | 0.19632 | 0.19632 | 0.0 | 0.06 Comm | 0.15995 | 0.15995 | 0.15995 | 0.0 | 0.05 Output | 0.0001752 | 0.0001752 | 0.0001752 | 0.0 | 0.00 Modify | 0.76876 | 0.76876 | 0.76876 | 0.0 | 0.22 Other | | 0.1025 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278952.0 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.593264327652, Press = -1.67449327874952 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7807.1644 -7807.1644 -7980.4696 -7980.4696 335.27067 335.27067 124619.36 124619.36 387.53922 387.53922 22000 -7808.7561 -7808.7561 -7980.7145 -7980.7145 332.66528 332.66528 124701.17 124701.17 88.329715 88.329715 Loop time of 347.17 on 1 procs for 1000 steps with 4000 atoms Performance: 0.249 ns/day, 96.436 hours/ns, 2.880 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 345.97 | 345.97 | 345.97 | 0.0 | 99.65 Neigh | 0.1956 | 0.1956 | 0.1956 | 0.0 | 0.06 Comm | 0.15606 | 0.15606 | 0.15606 | 0.0 | 0.04 Output | 0.00031087 | 0.00031087 | 0.00031087 | 0.0 | 0.00 Modify | 0.7466 | 0.7466 | 0.7466 | 0.0 | 0.22 Other | | 0.1002 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279364.0 ave 279364 max 279364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279364 Ave neighs/atom = 69.841000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.608452469758, Press = -1.07287437065617 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7808.7561 -7808.7561 -7980.7145 -7980.7145 332.66528 332.66528 124701.17 124701.17 88.329715 88.329715 23000 -7804.7259 -7804.7259 -7978.8458 -7978.8458 336.84676 336.84676 124886.15 124886.15 -435.293 -435.293 Loop time of 351.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.246 ns/day, 97.674 hours/ns, 2.844 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 350.42 | 350.42 | 350.42 | 0.0 | 99.66 Neigh | 0.19121 | 0.19121 | 0.19121 | 0.0 | 0.05 Comm | 0.15684 | 0.15684 | 0.15684 | 0.0 | 0.04 Output | 0.00017924 | 0.00017924 | 0.00017924 | 0.0 | 0.00 Modify | 0.7558 | 0.7558 | 0.7558 | 0.0 | 0.21 Other | | 0.1009 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279528.0 ave 279528 max 279528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279528 Ave neighs/atom = 69.882000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.595153961079, Press = -1.14510526921001 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7804.7259 -7804.7259 -7978.8458 -7978.8458 336.84676 336.84676 124886.15 124886.15 -435.293 -435.293 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 Loop time of 355.578 on 1 procs for 1000 steps with 4000 atoms Performance: 0.243 ns/day, 98.772 hours/ns, 2.812 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 354.35 | 354.35 | 354.35 | 0.0 | 99.65 Neigh | 0.19581 | 0.19581 | 0.19581 | 0.0 | 0.06 Comm | 0.16035 | 0.16035 | 0.16035 | 0.0 | 0.05 Output | 0.00016872 | 0.00016872 | 0.00016872 | 0.0 | 0.00 Modify | 0.77592 | 0.77592 | 0.77592 | 0.0 | 0.22 Other | | 0.1008 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279892.0 ave 279892 max 279892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279892 Ave neighs/atom = 69.973000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.638621950634, Press = -1.73150049320394 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7808.9719 -7808.9719 -7982.0736 -7982.0736 334.87692 334.87692 124856.05 124856.05 -522.04839 -522.04839 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.730919 11.730919 Loop time of 312.58 on 1 procs for 1000 steps with 4000 atoms Performance: 0.276 ns/day, 86.828 hours/ns, 3.199 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.57 | 311.57 | 311.57 | 0.0 | 99.68 Neigh | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.04 Comm | 0.1389 | 0.1389 | 0.1389 | 0.0 | 0.04 Output | 0.00016675 | 0.00016675 | 0.00016675 | 0.0 | 0.00 Modify | 0.64453 | 0.64453 | 0.64453 | 0.0 | 0.21 Other | | 0.0938 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5840.00 ave 5840 max 5840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280076.0 ave 280076 max 280076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280076 Ave neighs/atom = 70.019000 Neighbor list builds = 3 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.570385656439, Press = -1.19956047224641 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7807.391 -7807.391 -7982.4551 -7982.4551 338.67337 338.67337 124720.03 124720.03 11.730919 11.730919 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 Loop time of 311.784 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.607 hours/ns, 3.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 310.73 | 310.73 | 310.73 | 0.0 | 99.66 Neigh | 0.17537 | 0.17537 | 0.17537 | 0.0 | 0.06 Comm | 0.14012 | 0.14012 | 0.14012 | 0.0 | 0.04 Output | 0.00016729 | 0.00016729 | 0.00016729 | 0.0 | 0.00 Modify | 0.64167 | 0.64167 | 0.64167 | 0.0 | 0.21 Other | | 0.0931 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5834.00 ave 5834 max 5834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 278952.0 ave 278952 max 278952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 278952 Ave neighs/atom = 69.738000 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.520454466722, Press = -1.40746460267698 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7807.0315 -7807.0315 -7978.5598 -7978.5598 331.83312 331.83312 124821.27 124821.27 -156.99538 -156.99538 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90822 -562.90822 Loop time of 308.683 on 1 procs for 1000 steps with 4000 atoms Performance: 0.280 ns/day, 85.745 hours/ns, 3.240 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.64 | 307.64 | 307.64 | 0.0 | 99.66 Neigh | 0.17696 | 0.17696 | 0.17696 | 0.0 | 0.06 Comm | 0.13878 | 0.13878 | 0.13878 | 0.0 | 0.04 Output | 0.00022251 | 0.00022251 | 0.00022251 | 0.0 | 0.00 Modify | 0.63791 | 0.63791 | 0.63791 | 0.0 | 0.21 Other | | 0.09246 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5839.00 ave 5839 max 5839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279582.0 ave 279582 max 279582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279582 Ave neighs/atom = 69.895500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.442811495715, Press = -0.802438496754079 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7812.4743 -7812.4743 -7981.4599 -7981.4599 326.914 326.914 124851.23 124851.23 -562.90822 -562.90822 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20632 -492.20632 Loop time of 312.884 on 1 procs for 1000 steps with 4000 atoms Performance: 0.276 ns/day, 86.912 hours/ns, 3.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.83 | 311.83 | 311.83 | 0.0 | 99.66 Neigh | 0.17671 | 0.17671 | 0.17671 | 0.0 | 0.06 Comm | 0.14137 | 0.14137 | 0.14137 | 0.0 | 0.05 Output | 0.00016848 | 0.00016848 | 0.00016848 | 0.0 | 0.00 Modify | 0.64434 | 0.64434 | 0.64434 | 0.0 | 0.21 Other | | 0.09269 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5838.00 ave 5838 max 5838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 280306.0 ave 280306 max 280306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 280306 Ave neighs/atom = 70.076500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.442130318343, Press = -1.18665908102847 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7810.5489 -7810.5489 -7982.4165 -7982.4165 332.48954 332.48954 124827.07 124827.07 -492.20632 -492.20632 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.5085 -376.5085 Loop time of 309.616 on 1 procs for 1000 steps with 4000 atoms Performance: 0.279 ns/day, 86.004 hours/ns, 3.230 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.56 | 308.56 | 308.56 | 0.0 | 99.66 Neigh | 0.18123 | 0.18123 | 0.18123 | 0.0 | 0.06 Comm | 0.13953 | 0.13953 | 0.13953 | 0.0 | 0.05 Output | 0.00016959 | 0.00016959 | 0.00016959 | 0.0 | 0.00 Modify | 0.6381 | 0.6381 | 0.6381 | 0.0 | 0.21 Other | | 0.09369 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279850.0 ave 279850 max 279850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279850 Ave neighs/atom = 69.962500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.399622582473, Press = -0.261772013285615 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7805.8678 -7805.8678 -7980.6829 -7980.6829 338.19156 338.19156 124855.19 124855.19 -376.5085 -376.5085 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81516 -229.81516 Loop time of 310.803 on 1 procs for 1000 steps with 4000 atoms Performance: 0.278 ns/day, 86.334 hours/ns, 3.217 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.75 | 309.75 | 309.75 | 0.0 | 99.66 Neigh | 0.17654 | 0.17654 | 0.17654 | 0.0 | 0.06 Comm | 0.13916 | 0.13916 | 0.13916 | 0.0 | 0.04 Output | 0.00051346 | 0.00051346 | 0.00051346 | 0.0 | 0.00 Modify | 0.63967 | 0.63967 | 0.63967 | 0.0 | 0.21 Other | | 0.094 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5837.00 ave 5837 max 5837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279786.0 ave 279786 max 279786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279786 Ave neighs/atom = 69.946500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.423975022736, Press = 0.295437712879358 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7805.4368 -7805.4368 -7978.51 -7978.51 334.82185 334.82185 124833.55 124833.55 -229.81516 -229.81516 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.20385 344.20385 124777.29 124777.29 110.76967 110.76967 Loop time of 312.473 on 1 procs for 1000 steps with 4000 atoms Performance: 0.277 ns/day, 86.798 hours/ns, 3.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.42 | 311.42 | 311.42 | 0.0 | 99.66 Neigh | 0.17849 | 0.17849 | 0.17849 | 0.0 | 0.06 Comm | 0.13981 | 0.13981 | 0.13981 | 0.0 | 0.04 Output | 0.00016788 | 0.00016788 | 0.00016788 | 0.0 | 0.00 Modify | 0.64376 | 0.64376 | 0.64376 | 0.0 | 0.21 Other | | 0.09368 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5833.00 ave 5833 max 5833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279570.0 ave 279570 max 279570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279570 Ave neighs/atom = 69.892500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.477312957217, Press = 0.399083746060978 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7800.0564 -7800.0564 -7977.9793 -7977.9793 344.20385 344.20385 124777.29 124777.29 110.76967 110.76967 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25862 331.25862 124766.2 124766.2 72.93419 72.93419 Loop time of 309.412 on 1 procs for 1000 steps with 4000 atoms Performance: 0.279 ns/day, 85.948 hours/ns, 3.232 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.36 | 308.36 | 308.36 | 0.0 | 99.66 Neigh | 0.17793 | 0.17793 | 0.17793 | 0.0 | 0.06 Comm | 0.13915 | 0.13915 | 0.13915 | 0.0 | 0.04 Output | 0.00016963 | 0.00016963 | 0.00016963 | 0.0 | 0.00 Modify | 0.63834 | 0.63834 | 0.63834 | 0.0 | 0.21 Other | | 0.09217 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279698.0 ave 279698 max 279698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279698 Ave neighs/atom = 69.924500 Neighbor list builds = 4 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.397010789634, Press = 0.182917462071188 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.232 | 4.232 | 4.232 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7806.5206 -7806.5206 -7977.7519 -7977.7519 331.25862 331.25862 124766.2 124766.2 72.93419 72.93419 33000 -7804.7693 -7804.7693 -7976.4684 -7976.4684 332.1636 332.1636 124776.88 124776.88 87.467967 87.467967 Loop time of 308.231 on 1 procs for 1000 steps with 4000 atoms Performance: 0.280 ns/day, 85.620 hours/ns, 3.244 timesteps/s 100.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.19 | 307.19 | 307.19 | 0.0 | 99.66 Neigh | 0.17645 | 0.17645 | 0.17645 | 0.0 | 0.06 Comm | 0.13864 | 0.13864 | 0.13864 | 0.0 | 0.04 Output | 0.00022474 | 0.00022474 | 0.00022474 | 0.0 | 0.00 Modify | 0.63434 | 0.63434 | 0.63434 | 0.0 | 0.21 Other | | 0.09273 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 279504.0 ave 279504 max 279504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 279504 Ave neighs/atom = 69.876000 Neighbor list builds = 4 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 124756.087083021 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0