# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.7947813645005226*${_u_distance} variable latticeconst_converted equal 2.7947813645005226*1 lattice bcc ${latticeconst_converted} lattice bcc 2.79478136450052 Lattice spacing in x,y,z = 2.7947814 2.7947814 2.7947814 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms using lattice units in orthogonal box = (0.0000000 0.0000000 0.0000000) to (27.947814 27.947814 27.947814) create_atoms CPU = 0.003 seconds variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr WARNING: 'kim_' has been renamed to 'kim '. Please update your input. kim interactions Cr #=== BEGIN kim interactions ================================== pair_style kim EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 pair_coeff * * Cr #=== END kim interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 21829.4863178415 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 21829.4863178415/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 21829.4863178415/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 21829.4863178415/(1*1*${_u_distance}) variable V0_metal equal 21829.4863178415/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 21829.4863178415*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 21829.4863178415 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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_803527979660_000#item-citation CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE-CITE Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8208.0687 -8208.0687 -8288.9838 -8288.9838 313.15 313.15 21829.486 21829.486 3959.1902 3959.1902 1000 -8163.5082 -8163.5082 -8243.0358 -8243.0358 307.77977 307.77977 22416.668 22416.668 -2310.1542 -2310.1542 Loop time of 31.46 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.739 hours/ns, 31.786 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 | 30.814 | 30.814 | 30.814 | 0.0 | 97.95 Neigh | 0.0956 | 0.0956 | 0.0956 | 0.0 | 0.30 Comm | 0.1296 | 0.1296 | 0.1296 | 0.0 | 0.41 Output | 0.00020025 | 0.00020025 | 0.00020025 | 0.0 | 0.00 Modify | 0.3562 | 0.3562 | 0.3562 | 0.0 | 1.13 Other | | 0.06416 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5494.00 ave 5494 max 5494 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: 340390.0 ave 340390 max 340390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 340390 Ave neighs/atom = 170.19500 Neighbor list builds = 2 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8163.5082 -8163.5082 -8243.0358 -8243.0358 307.77977 307.77977 22416.668 22416.668 -2310.1542 -2310.1542 2000 -8175.0371 -8175.0371 -8257.4331 -8257.4331 318.88086 318.88086 22332.986 22332.986 -67.029797 -67.029797 Loop time of 33.0261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.174 hours/ns, 30.279 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.425 | 32.425 | 32.425 | 0.0 | 98.18 Neigh | 0.048879 | 0.048879 | 0.048879 | 0.0 | 0.15 Comm | 0.13085 | 0.13085 | 0.13085 | 0.0 | 0.40 Output | 0.00019222 | 0.00019222 | 0.00019222 | 0.0 | 0.00 Modify | 0.35624 | 0.35624 | 0.35624 | 0.0 | 1.08 Other | | 0.06516 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5472.00 ave 5472 max 5472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 345734.0 ave 345734 max 345734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 345734 Ave neighs/atom = 172.86700 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8175.0371 -8175.0371 -8257.4331 -8257.4331 318.88086 318.88086 22332.986 22332.986 -67.029797 -67.029797 3000 -8185.4396 -8185.4396 -8265.2778 -8265.2778 308.9822 308.9822 22295.782 22295.782 -743.73181 -743.73181 Loop time of 32.486 on 1 procs for 1000 steps with 2000 atoms Performance: 2.660 ns/day, 9.024 hours/ns, 30.783 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.891 | 31.891 | 31.891 | 0.0 | 98.17 Neigh | 0.051561 | 0.051561 | 0.051561 | 0.0 | 0.16 Comm | 0.12893 | 0.12893 | 0.12893 | 0.0 | 0.40 Output | 0.00019296 | 0.00019296 | 0.00019296 | 0.0 | 0.00 Modify | 0.34974 | 0.34974 | 0.34974 | 0.0 | 1.08 Other | | 0.06481 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5514.00 ave 5514 max 5514 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348250.0 ave 348250 max 348250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348250 Ave neighs/atom = 174.12500 Neighbor list builds = 1 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8185.4396 -8185.4396 -8265.2778 -8265.2778 308.9822 308.9822 22295.782 22295.782 -743.73181 -743.73181 4000 -8180.1725 -8180.1725 -8260.5474 -8260.5474 311.05915 311.05915 22300.235 22300.235 309.20206 309.20206 Loop time of 32.2173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.949 hours/ns, 31.039 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.677 | 31.677 | 31.677 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12757 | 0.12757 | 0.12757 | 0.0 | 0.40 Output | 0.00019082 | 0.00019082 | 0.00019082 | 0.0 | 0.00 Modify | 0.34765 | 0.34765 | 0.34765 | 0.0 | 1.08 Other | | 0.06495 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349214.0 ave 349214 max 349214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349214 Ave neighs/atom = 174.60700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8180.1725 -8180.1725 -8260.5474 -8260.5474 311.05915 311.05915 22300.235 22300.235 309.20206 309.20206 5000 -8183.5534 -8183.5534 -8264.8363 -8264.8363 314.57304 314.57304 22254.438 22254.438 2274.3704 2274.3704 Loop time of 33.1716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.605 ns/day, 9.214 hours/ns, 30.146 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.609 | 32.609 | 32.609 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13199 | 0.13199 | 0.13199 | 0.0 | 0.40 Output | 0.00015137 | 0.00015137 | 0.00015137 | 0.0 | 0.00 Modify | 0.36569 | 0.36569 | 0.36569 | 0.0 | 1.10 Other | | 0.06512 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349074.0 ave 349074 max 349074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349074 Ave neighs/atom = 174.53700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.437750442309, Press = -5.67751366138623 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8183.5534 -8183.5534 -8264.8363 -8264.8363 314.57304 314.57304 22254.438 22254.438 2274.3704 2274.3704 6000 -8183.9563 -8183.9563 -8265.1534 -8265.1534 314.24137 314.24137 22271.728 22271.728 856.05385 856.05385 Loop time of 33.5145 on 1 procs for 1000 steps with 2000 atoms Performance: 2.578 ns/day, 9.310 hours/ns, 29.838 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.93 | 32.93 | 32.93 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13221 | 0.13221 | 0.13221 | 0.0 | 0.39 Output | 0.0001991 | 0.0001991 | 0.0001991 | 0.0 | 0.00 Modify | 0.38635 | 0.38635 | 0.38635 | 0.0 | 1.15 Other | | 0.06578 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349682.0 ave 349682 max 349682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349682 Ave neighs/atom = 174.84100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.00938990428, Press = -26.3487125558805 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8183.9563 -8183.9563 -8265.1534 -8265.1534 314.24137 314.24137 22271.728 22271.728 856.05385 856.05385 7000 -8182.3693 -8182.3693 -8265.1341 -8265.1341 320.30856 320.30856 22279.32 22279.32 768.51444 768.51444 Loop time of 33.7617 on 1 procs for 1000 steps with 2000 atoms Performance: 2.559 ns/day, 9.378 hours/ns, 29.619 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.172 | 33.172 | 33.172 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.40 Output | 0.00015356 | 0.00015356 | 0.00015356 | 0.0 | 0.00 Modify | 0.39072 | 0.39072 | 0.39072 | 0.0 | 1.16 Other | | 0.06506 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5504.00 ave 5504 max 5504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349470.0 ave 349470 max 349470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349470 Ave neighs/atom = 174.73500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.661012921291, Press = -32.1897142341313 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8182.3693 -8182.3693 -8265.1341 -8265.1341 320.30856 320.30856 22279.32 22279.32 768.51444 768.51444 8000 -8185.1939 -8185.1939 -8263.7093 -8263.7093 303.8626 303.8626 22301.984 22301.984 -976.86733 -976.86733 Loop time of 33.2231 on 1 procs for 1000 steps with 2000 atoms Performance: 2.601 ns/day, 9.229 hours/ns, 30.100 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.643 | 32.643 | 32.643 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13119 | 0.13119 | 0.13119 | 0.0 | 0.39 Output | 0.00015188 | 0.00015188 | 0.00015188 | 0.0 | 0.00 Modify | 0.38353 | 0.38353 | 0.38353 | 0.0 | 1.15 Other | | 0.06551 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5509.00 ave 5509 max 5509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349530.0 ave 349530 max 349530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349530 Ave neighs/atom = 174.76500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.670746495865, Press = -28.0336252956992 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8185.1939 -8185.1939 -8263.7093 -8263.7093 303.8626 303.8626 22301.984 22301.984 -976.86733 -976.86733 9000 -8182.1456 -8182.1456 -8263.9578 -8263.9578 316.62177 316.62177 22329.05 22329.05 -3003.7443 -3003.7443 Loop time of 32.7847 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.107 hours/ns, 30.502 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.219 | 32.219 | 32.219 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12845 | 0.12845 | 0.12845 | 0.0 | 0.39 Output | 0.00015386 | 0.00015386 | 0.00015386 | 0.0 | 0.00 Modify | 0.37192 | 0.37192 | 0.37192 | 0.0 | 1.13 Other | | 0.06501 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5508.00 ave 5508 max 5508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349054.0 ave 349054 max 349054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349054 Ave neighs/atom = 174.52700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.906662129944, Press = -4.75611982255768 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8182.1456 -8182.1456 -8263.9578 -8263.9578 316.62177 316.62177 22329.05 22329.05 -3003.7443 -3003.7443 10000 -8183.2737 -8183.2737 -8263.7086 -8263.7086 311.29161 311.29161 22300.235 22300.235 -547.656 -547.656 Loop time of 33.2984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.595 ns/day, 9.250 hours/ns, 30.032 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.722 | 32.722 | 32.722 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13126 | 0.13126 | 0.13126 | 0.0 | 0.39 Output | 0.00019208 | 0.00019208 | 0.00019208 | 0.0 | 0.00 Modify | 0.38079 | 0.38079 | 0.38079 | 0.0 | 1.14 Other | | 0.06458 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348698.0 ave 348698 max 348698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348698 Ave neighs/atom = 174.34900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.353767234973, Press = 7.52115022078349 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8183.2737 -8183.2737 -8263.7086 -8263.7086 311.29161 311.29161 22300.235 22300.235 -547.656 -547.656 11000 -8177.6891 -8177.6891 -8260.7788 -8260.7788 321.56573 321.56573 22313.957 22313.957 -1306.4004 -1306.4004 Loop time of 33.1431 on 1 procs for 1000 steps with 2000 atoms Performance: 2.607 ns/day, 9.206 hours/ns, 30.172 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.566 | 32.566 | 32.566 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13177 | 0.13177 | 0.13177 | 0.0 | 0.40 Output | 0.00014958 | 0.00014958 | 0.00014958 | 0.0 | 0.00 Modify | 0.37982 | 0.37982 | 0.37982 | 0.0 | 1.15 Other | | 0.06512 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5512.00 ave 5512 max 5512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349024.0 ave 349024 max 349024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349024 Ave neighs/atom = 174.51200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.798908212518, Press = 1.78840895117436 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8177.6891 -8177.6891 -8260.7788 -8260.7788 321.56573 321.56573 22313.957 22313.957 -1306.4004 -1306.4004 12000 -8184.7049 -8184.7049 -8264.2727 -8264.2727 307.93561 307.93561 22316.531 22316.531 -2264.0527 -2264.0527 Loop time of 32.8352 on 1 procs for 1000 steps with 2000 atoms Performance: 2.631 ns/day, 9.121 hours/ns, 30.455 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.265 | 32.265 | 32.265 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.40 Output | 0.000156 | 0.000156 | 0.000156 | 0.0 | 0.00 Modify | 0.37567 | 0.37567 | 0.37567 | 0.0 | 1.14 Other | | 0.06475 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5517.00 ave 5517 max 5517 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348874.0 ave 348874 max 348874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348874 Ave neighs/atom = 174.43700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.997216344471, Press = 1.04997439986966 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8184.7049 -8184.7049 -8264.2727 -8264.2727 307.93561 307.93561 22316.531 22316.531 -2264.0527 -2264.0527 13000 -8182.3563 -8182.3563 -8263.4838 -8263.4838 313.97173 313.97173 22290.284 22290.284 -412.20126 -412.20126 Loop time of 33.0887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.222 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.512 | 32.512 | 32.512 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.39 Output | 0.00015341 | 0.00015341 | 0.00015341 | 0.0 | 0.00 Modify | 0.38009 | 0.38009 | 0.38009 | 0.0 | 1.15 Other | | 0.06587 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5513.00 ave 5513 max 5513 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348898.0 ave 348898 max 348898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348898 Ave neighs/atom = 174.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.115853948142, Press = 9.9064660842938 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8182.3563 -8182.3563 -8263.4838 -8263.4838 313.97173 313.97173 22290.284 22290.284 -412.20126 -412.20126 14000 -8181.92 -8181.92 -8263.7172 -8263.7172 316.56327 316.56327 22293.368 22293.368 210.95665 210.95665 Loop time of 32.5609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.653 ns/day, 9.045 hours/ns, 30.712 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.999 | 31.999 | 31.999 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12818 | 0.12818 | 0.12818 | 0.0 | 0.39 Output | 0.00016052 | 0.00016052 | 0.00016052 | 0.0 | 0.00 Modify | 0.36927 | 0.36927 | 0.36927 | 0.0 | 1.13 Other | | 0.06418 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5491.00 ave 5491 max 5491 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348952.0 ave 348952 max 348952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348952 Ave neighs/atom = 174.47600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.430390488855, Press = 5.46577799807089 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8181.92 -8181.92 -8263.7172 -8263.7172 316.56327 316.56327 22293.368 22293.368 210.95665 210.95665 15000 -8184.4863 -8184.4863 -8265.3544 -8265.3544 312.96786 312.96786 22227.905 22227.905 4357.6812 4357.6812 Loop time of 33.369 on 1 procs for 1000 steps with 2000 atoms Performance: 2.589 ns/day, 9.269 hours/ns, 29.968 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.79 | 32.79 | 32.79 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13263 | 0.13263 | 0.13263 | 0.0 | 0.40 Output | 0.00015309 | 0.00015309 | 0.00015309 | 0.0 | 0.00 Modify | 0.38173 | 0.38173 | 0.38173 | 0.0 | 1.14 Other | | 0.06481 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5515.00 ave 5515 max 5515 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349180.0 ave 349180 max 349180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349180 Ave neighs/atom = 174.59000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.68955518372, Press = 5.6087126391615 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8184.4863 -8184.4863 -8265.3544 -8265.3544 312.96786 312.96786 22227.905 22227.905 4357.6812 4357.6812 16000 -8183.5831 -8183.5831 -8265.3611 -8265.3611 316.48915 316.48915 22248.665 22248.665 3016.7726 3016.7726 Loop time of 33.0037 on 1 procs for 1000 steps with 2000 atoms Performance: 2.618 ns/day, 9.168 hours/ns, 30.300 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.43 | 32.43 | 32.43 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13096 | 0.13096 | 0.13096 | 0.0 | 0.40 Output | 0.00015564 | 0.00015564 | 0.00015564 | 0.0 | 0.00 Modify | 0.37719 | 0.37719 | 0.37719 | 0.0 | 1.14 Other | | 0.06502 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5534.00 ave 5534 max 5534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 350002.0 ave 350002 max 350002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 350002 Ave neighs/atom = 175.00100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.611243182662, Press = -4.65207323586766 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8183.5831 -8183.5831 -8265.3611 -8265.3611 316.48915 316.48915 22248.665 22248.665 3016.7726 3016.7726 17000 -8184.6496 -8184.6496 -8265.0518 -8265.0518 311.16486 311.16486 22276.953 22276.953 769.54008 769.54008 Loop time of 33.1173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.609 ns/day, 9.199 hours/ns, 30.196 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.542 | 32.542 | 32.542 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1293 | 0.1293 | 0.1293 | 0.0 | 0.39 Output | 0.00015893 | 0.00015893 | 0.00015893 | 0.0 | 0.00 Modify | 0.38024 | 0.38024 | 0.38024 | 0.0 | 1.15 Other | | 0.06536 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5501.00 ave 5501 max 5501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349982.0 ave 349982 max 349982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349982 Ave neighs/atom = 174.99100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.498336658948, Press = -3.17323582789581 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8184.6496 -8184.6496 -8265.0518 -8265.0518 311.16486 311.16486 22276.953 22276.953 769.54008 769.54008 18000 -8182.0995 -8182.0995 -8263.4804 -8263.4804 314.95262 314.95262 22306.73 22306.73 -1190.2943 -1190.2943 Loop time of 32.8148 on 1 procs for 1000 steps with 2000 atoms Performance: 2.633 ns/day, 9.115 hours/ns, 30.474 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.247 | 32.247 | 32.247 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12918 | 0.12918 | 0.12918 | 0.0 | 0.39 Output | 0.00015561 | 0.00015561 | 0.00015561 | 0.0 | 0.00 Modify | 0.37252 | 0.37252 | 0.37252 | 0.0 | 1.14 Other | | 0.06562 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5503.00 ave 5503 max 5503 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349302.0 ave 349302 max 349302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349302 Ave neighs/atom = 174.65100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.24708325614, Press = -2.15442924452743 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8182.0995 -8182.0995 -8263.4804 -8263.4804 314.95262 314.95262 22306.73 22306.73 -1190.2943 -1190.2943 19000 -8186.7178 -8186.7178 -8265.3563 -8265.3563 304.33892 304.33892 22283.728 22283.728 515.96464 515.96464 Loop time of 34.0647 on 1 procs for 1000 steps with 2000 atoms Performance: 2.536 ns/day, 9.462 hours/ns, 29.356 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.475 | 33.475 | 33.475 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.39 Output | 0.00019197 | 0.00019197 | 0.00019197 | 0.0 | 0.00 Modify | 0.39097 | 0.39097 | 0.39097 | 0.0 | 1.15 Other | | 0.06553 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5535.00 ave 5535 max 5535 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348868.0 ave 348868 max 348868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348868 Ave neighs/atom = 174.43400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.117886394424, Press = -7.42357184458866 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8186.7178 -8186.7178 -8265.3563 -8265.3563 304.33892 304.33892 22283.728 22283.728 515.96464 515.96464 20000 -8183.2767 -8183.2767 -8261.8499 -8261.8499 304.08655 304.08655 22333.035 22333.035 -2510.8853 -2510.8853 Loop time of 32.2843 on 1 procs for 1000 steps with 2000 atoms Performance: 2.676 ns/day, 8.968 hours/ns, 30.975 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.73 | 31.73 | 31.73 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12735 | 0.12735 | 0.12735 | 0.0 | 0.39 Output | 0.00015846 | 0.00015846 | 0.00015846 | 0.0 | 0.00 Modify | 0.36247 | 0.36247 | 0.36247 | 0.0 | 1.12 Other | | 0.06405 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5521.00 ave 5521 max 5521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349220.0 ave 349220 max 349220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349220 Ave neighs/atom = 174.61000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.129944964179, Press = -6.06414303992106 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8183.2767 -8183.2767 -8261.8499 -8261.8499 304.08655 304.08655 22333.035 22333.035 -2510.8853 -2510.8853 21000 -8183.1348 -8183.1348 -8263.7512 -8263.7512 311.99395 311.99395 22342.68 22342.68 -4422.9343 -4422.9343 Loop time of 32.8019 on 1 procs for 1000 steps with 2000 atoms Performance: 2.634 ns/day, 9.112 hours/ns, 30.486 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.233 | 32.233 | 32.233 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13094 | 0.13094 | 0.13094 | 0.0 | 0.40 Output | 0.00015509 | 0.00015509 | 0.00015509 | 0.0 | 0.00 Modify | 0.37386 | 0.37386 | 0.37386 | 0.0 | 1.14 Other | | 0.06418 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5506.00 ave 5506 max 5506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348512.0 ave 348512 max 348512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348512 Ave neighs/atom = 174.25600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.258851382296, Press = 0.30626147059369 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8183.1348 -8183.1348 -8263.7512 -8263.7512 311.99395 311.99395 22342.68 22342.68 -4422.9343 -4422.9343 22000 -8185.6363 -8185.6363 -8266.1787 -8266.1787 311.70721 311.70721 22288.667 22288.667 -925.26039 -925.26039 Loop time of 32.651 on 1 procs for 1000 steps with 2000 atoms Performance: 2.646 ns/day, 9.070 hours/ns, 30.627 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.081 | 32.081 | 32.081 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1301 | 0.1301 | 0.1301 | 0.0 | 0.40 Output | 0.00015614 | 0.00015614 | 0.00015614 | 0.0 | 0.00 Modify | 0.3744 | 0.3744 | 0.3744 | 0.0 | 1.15 Other | | 0.06538 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5527.00 ave 5527 max 5527 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 348332.0 ave 348332 max 348332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 348332 Ave neighs/atom = 174.16600 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.356632436542, Press = 0.824368216644033 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8185.6363 -8185.6363 -8266.1787 -8266.1787 311.70721 311.70721 22288.667 22288.667 -925.26039 -925.26039 23000 -8181.3813 -8181.3813 -8261.5684 -8261.5684 310.33236 310.33236 22274.115 22274.115 1766.0139 1766.0139 Loop time of 32.7912 on 1 procs for 1000 steps with 2000 atoms Performance: 2.635 ns/day, 9.109 hours/ns, 30.496 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.221 | 32.221 | 32.221 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13016 | 0.13016 | 0.13016 | 0.0 | 0.40 Output | 0.00015176 | 0.00015176 | 0.00015176 | 0.0 | 0.00 Modify | 0.37565 | 0.37565 | 0.37565 | 0.0 | 1.15 Other | | 0.06465 | | | 0.20 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5500.00 ave 5500 max 5500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349304.0 ave 349304 max 349304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349304 Ave neighs/atom = 174.65200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235536009066, Press = 0.484605603066962 next a jump SELF top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.80375 ghost atom cutoff = 7.80375 binsize = 3.901875, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.80375 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.578 | 4.578 | 4.578 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8181.3813 -8181.3813 -8261.5684 -8261.5684 310.33236 310.33236 22274.115 22274.115 1766.0139 1766.0139 24000 -8184.9026 -8184.9026 -8267.3668 -8267.3668 319.14509 319.14509 22277.286 22277.286 -22.155409 -22.155409 Loop time of 33.5918 on 1 procs for 1000 steps with 2000 atoms Performance: 2.572 ns/day, 9.331 hours/ns, 29.769 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.01 | 33.01 | 33.01 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13207 | 0.13207 | 0.13207 | 0.0 | 0.39 Output | 0.00016005 | 0.00016005 | 0.00016005 | 0.0 | 0.00 Modify | 0.38449 | 0.38449 | 0.38449 | 0.0 | 1.14 Other | | 0.06548 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5505.00 ave 5505 max 5505 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 349420.0 ave 349420 max 349420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 349420 Ave neighs/atom = 174.71000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 22290.4152365307 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0