# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.521521747112274*${_u_distance} variable latticeconst_converted equal 3.521521747112274*1 lattice fcc ${latticeconst_converted} lattice fcc 3.52152174711227 Lattice spacing in x,y,z = 3.52152 3.52152 3.52152 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.2152 35.2152 35.2152) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000449181 secs variable mass_converted equal 58.6934*${_u_mass} variable mass_converted equal 58.6934*1 # specify which KIM Model to use pair_style kim SNAP_ZuoChenLi_2019_Ni__MO_365106510449_000 pair_coeff * * Ni mass 1 ${mass_converted} mass 1 58.6934 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 43670.7976237263 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*1*${_u_distance}) variable V0_metal equal 43670.7976237263/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 43670.7976237263*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 43670.7976237263 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.1 ghost atom cutoff = 6.1 binsize = 3.05, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.1 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22971.293 -22971.293 -23122.825 -23122.825 293.15 293.15 43670.798 43670.798 3706.2517 3706.2517 1000 -22809.294 -22809.294 -22959.528 -22959.528 290.63886 290.63886 44153.947 44153.947 -2172.9098 -2172.9098 Loop time of 2235.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.023 hours/ns, 0.447 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2235.4 | 2235.4 | 2235.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036633 | 0.036633 | 0.036633 | 0.0 | 0.00 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.21013 | 0.21013 | 0.21013 | 0.0 | 0.01 Other | | 0.01843 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 344000 ave 344000 max 344000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 344000 Ave neighs/atom = 86 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22809.294 -22809.294 -22959.528 -22959.528 290.63886 290.63886 44153.947 44153.947 -2172.9098 -2172.9098 2000 -22819.246 -22819.246 -22970.411 -22970.411 292.43712 292.43712 44071.359 44071.359 658.95018 658.95018 Loop time of 2230.63 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.621 hours/ns, 0.448 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2230.4 | 2230.4 | 2230.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036414 | 0.036414 | 0.036414 | 0.0 | 0.00 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16994 | 0.16994 | 0.16994 | 0.0 | 0.01 Other | | 0.03815 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324690 ave 324690 max 324690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324690 Ave neighs/atom = 81.1725 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22819.246 -22819.246 -22970.411 -22970.411 292.43712 292.43712 44071.359 44071.359 658.95018 658.95018 3000 -22819.002 -22819.002 -22967.261 -22967.261 286.81708 286.81708 44082.75 44082.75 239.325 239.325 Loop time of 2246.29 on 1 procs for 1000 steps with 4000 atoms Performance: 0.038 ns/day, 623.969 hours/ns, 0.445 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2246 | 2246 | 2246 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03653 | 0.03653 | 0.03653 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20885 | 0.20885 | 0.20885 | 0.0 | 0.01 Other | | 0.01796 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325172 ave 325172 max 325172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325172 Ave neighs/atom = 81.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22819.002 -22819.002 -22967.261 -22967.261 286.81708 286.81708 44082.75 44082.75 239.325 239.325 4000 -22817.306 -22817.306 -22966.983 -22966.983 289.55949 289.55949 44092.642 44092.642 -115.9632 -115.9632 Loop time of 2235.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.935 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2235 | 2235 | 2235 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076353 | 0.076353 | 0.076353 | 0.0 | 0.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.22935 | 0.22935 | 0.22935 | 0.0 | 0.01 Other | | 0.02442 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325146 ave 325146 max 325146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325146 Ave neighs/atom = 81.2865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22817.306 -22817.306 -22966.983 -22966.983 289.55949 289.55949 44092.642 44092.642 -115.9632 -115.9632 5000 -22820.403 -22820.403 -22972.511 -22972.511 294.26315 294.26315 44091.324 44091.324 -547.66303 -547.66303 Loop time of 2229.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.321 hours/ns, 0.449 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2229.3 | 2229.3 | 2229.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056684 | 0.056684 | 0.056684 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15069 | 0.15069 | 0.15069 | 0.0 | 0.01 Other | | 0.03824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325088 ave 325088 max 325088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325088 Ave neighs/atom = 81.272 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.996545500585, Press = -325.487733975152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22820.403 -22820.403 -22972.511 -22972.511 294.26315 294.26315 44091.324 44091.324 -547.66303 -547.66303 6000 -22815.62 -22815.62 -22968.191 -22968.191 295.15773 295.15773 44077.105 44077.105 591.25894 591.25894 Loop time of 2231.07 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.743 hours/ns, 0.448 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2230.8 | 2230.8 | 2230.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036273 | 0.036273 | 0.036273 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.19397 | 0.19397 | 0.19397 | 0.0 | 0.01 Other | | 0.01789 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324936 ave 324936 max 324936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324936 Ave neighs/atom = 81.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846647206128, Press = 37.7814079793145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22815.62 -22815.62 -22968.191 -22968.191 295.15773 295.15773 44077.105 44077.105 591.25894 591.25894 7000 -22820.714 -22820.714 -22970.928 -22970.928 290.598 290.598 44097.384 44097.384 -753.97429 -753.97429 Loop time of 2229.56 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.322 hours/ns, 0.449 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2229.3 | 2229.3 | 2229.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056517 | 0.056517 | 0.056517 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21432 | 0.21432 | 0.21432 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325150 ave 325150 max 325150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325150 Ave neighs/atom = 81.2875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.046112097139, Press = -41.1700840422648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22820.714 -22820.714 -22970.928 -22970.928 290.598 290.598 44097.384 44097.384 -753.97429 -753.97429 8000 -22816.974 -22816.974 -22970.203 -22970.203 296.43197 296.43197 44079.953 44079.953 276.50013 276.50013 Loop time of 2225.57 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 618.215 hours/ns, 0.449 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2225.3 | 2225.3 | 2225.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056483 | 0.056483 | 0.056483 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21481 | 0.21481 | 0.21481 | 0.0 | 0.01 Other | | 0.03829 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325040 ave 325040 max 325040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325040 Ave neighs/atom = 81.26 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.055436807811, Press = 16.4479262815042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22816.974 -22816.974 -22970.203 -22970.203 296.43197 296.43197 44079.953 44079.953 276.50013 276.50013 9000 -22820.718 -22820.718 -22969.665 -22969.665 288.1475 288.1475 44080.333 44080.333 191.37336 191.37336 Loop time of 2240.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.324 hours/ns, 0.446 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2240.1 | 2240.1 | 2240.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05655 | 0.05655 | 0.05655 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19345 | 0.19345 | 0.19345 | 0.0 | 0.01 Other | | 0.01799 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325206 ave 325206 max 325206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325206 Ave neighs/atom = 81.3015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.592644179545, Press = -11.1590722868481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22820.718 -22820.718 -22969.665 -22969.665 288.1475 288.1475 44080.333 44080.333 191.37336 191.37336 10000 -22819.659 -22819.659 -22971.589 -22971.589 293.91901 293.91901 44091.25 44091.25 -415.21416 -415.21416 Loop time of 2228.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.149 hours/ns, 0.449 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2228.7 | 2228.7 | 2228.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056488 | 0.056488 | 0.056488 | 0.0 | 0.00 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.17483 | 0.17483 | 0.17483 | 0.0 | 0.01 Other | | 0.018 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325130 ave 325130 max 325130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325130 Ave neighs/atom = 81.2825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.681542121752, Press = 2.4223976518427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22819.659 -22819.659 -22971.589 -22971.589 293.91901 293.91901 44091.25 44091.25 -415.21416 -415.21416 11000 -22817.549 -22817.549 -22967.392 -22967.392 289.88082 289.88082 44079.449 44079.449 490.3986 490.3986 Loop time of 2239.52 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.090 hours/ns, 0.447 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2239.3 | 2239.3 | 2239.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036613 | 0.036613 | 0.036613 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.01 Other | | 0.03809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325014 ave 325014 max 325014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325014 Ave neighs/atom = 81.2535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.436444143267, Press = -5.68984748759475 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22817.549 -22817.549 -22967.392 -22967.392 289.88082 289.88082 44079.449 44079.449 490.3986 490.3986 12000 -22820.372 -22820.372 -22969.709 -22969.709 288.90238 288.90238 44107.487 44107.487 -1060.3599 -1060.3599 Loop time of 2231.8 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.944 hours/ns, 0.448 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2231.6 | 2231.6 | 2231.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036408 | 0.036408 | 0.036408 | 0.0 | 0.00 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.19389 | 0.19389 | 0.19389 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325166 ave 325166 max 325166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325166 Ave neighs/atom = 81.2915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.517032111577, Press = 3.14779673599124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22820.372 -22820.372 -22969.709 -22969.709 288.90238 288.90238 44107.487 44107.487 -1060.3599 -1060.3599 13000 -22814.214 -22814.214 -22966.205 -22966.205 294.03569 294.03569 44035.112 44035.112 2715.9552 2715.9552 Loop time of 2219.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 616.598 hours/ns, 0.451 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2219.5 | 2219.5 | 2219.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03639 | 0.03639 | 0.03639 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15282 | 0.15282 | 0.15282 | 0.0 | 0.01 Other | | 0.01816 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324932 ave 324932 max 324932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324932 Ave neighs/atom = 81.233 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.628687770858, Press = -8.31008758170969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22814.214 -22814.214 -22966.205 -22966.205 294.03569 294.03569 44035.112 44035.112 2715.9552 2715.9552 14000 -22820.013 -22820.013 -22970.951 -22970.951 291.99822 291.99822 44121.841 44121.841 -1834.6456 -1834.6456 Loop time of 2235 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 620.833 hours/ns, 0.447 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2234.8 | 2234.8 | 2234.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056773 | 0.056773 | 0.056773 | 0.0 | 0.00 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 0.17464 | 0.17464 | 0.17464 | 0.0 | 0.01 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325530 ave 325530 max 325530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325530 Ave neighs/atom = 81.3825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.701067202742, Press = 3.57346899560853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22820.013 -22820.013 -22970.951 -22970.951 291.99822 291.99822 44121.841 44121.841 -1834.6456 -1834.6456 15000 -22814.323 -22814.323 -22970.043 -22970.043 301.25154 301.25154 44070.686 44070.686 730.9819 730.9819 Loop time of 2223.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 617.593 hours/ns, 0.450 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2223.1 | 2223.1 | 2223.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056938 | 0.056938 | 0.056938 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17447 | 0.17447 | 0.17447 | 0.0 | 0.01 Other | | 0.01814 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324812 ave 324812 max 324812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324812 Ave neighs/atom = 81.203 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.824310009292, Press = -3.14134564980242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22814.323 -22814.323 -22970.043 -22970.043 301.25154 301.25154 44070.686 44070.686 730.9819 730.9819 16000 -22819.056 -22819.056 -22968.811 -22968.811 289.71129 289.71129 44105.653 44105.653 -913.26737 -913.26737 Loop time of 2238.79 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.886 hours/ns, 0.447 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2238.5 | 2238.5 | 2238.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056467 | 0.056467 | 0.056467 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.23431 | 0.23431 | 0.23431 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325272 ave 325272 max 325272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325272 Ave neighs/atom = 81.318 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.827305150018, Press = 1.51835819912069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22819.056 -22819.056 -22968.811 -22968.811 289.71129 289.71129 44105.653 44105.653 -913.26737 -913.26737 17000 -22816.561 -22816.561 -22970.973 -22970.973 298.72037 298.72037 44064.35 44064.35 925.10862 925.10862 Loop time of 2229.75 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.374 hours/ns, 0.448 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2229.5 | 2229.5 | 2229.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036788 | 0.036788 | 0.036788 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17472 | 0.17472 | 0.17472 | 0.0 | 0.01 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325026 ave 325026 max 325026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325026 Ave neighs/atom = 81.2565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.778647836181, Press = -2.62826303720603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22816.561 -22816.561 -22970.973 -22970.973 298.72037 298.72037 44064.35 44064.35 925.10862 925.10862 18000 -22813.454 -22813.454 -22964.862 -22964.862 292.90905 292.90905 44148.295 44148.295 -2461.7222 -2461.7222 Loop time of 2241.39 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.608 hours/ns, 0.446 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.1 | 2241.1 | 2241.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036672 | 0.036672 | 0.036672 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.18504 | 0.18504 | 0.18504 | 0.0 | 0.01 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325304 ave 325304 max 325304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325304 Ave neighs/atom = 81.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.765581992215, Press = 2.57123917565504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22813.454 -22813.454 -22964.862 -22964.862 292.90905 292.90905 44148.295 44148.295 -2461.7222 -2461.7222 19000 -22819.83 -22819.83 -22971.389 -22971.389 293.2009 293.2009 44012.265 44012.265 3291.4806 3291.4806 Loop time of 2241.64 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 622.677 hours/ns, 0.446 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2241.4 | 2241.4 | 2241.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036512 | 0.036512 | 0.036512 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.17469 | 0.17469 | 0.17469 | 0.0 | 0.01 Other | | 0.01793 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324738 ave 324738 max 324738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324738 Ave neighs/atom = 81.1845 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.922237172546, Press = -3.50480697211222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22819.83 -22819.83 -22971.389 -22971.389 293.2009 293.2009 44012.265 44012.265 3291.4806 3291.4806 20000 -22809.255 -22809.255 -22964.063 -22964.063 299.4855 299.4855 44140.174 44140.174 -1944.516 -1944.516 Loop time of 2235.81 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.057 hours/ns, 0.447 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2235.4 | 2235.4 | 2235.4 | 0.0 | 99.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037016 | 0.037016 | 0.037016 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.25559 | 0.25559 | 0.25559 | 0.0 | 0.01 Other | | 0.07824 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325510 ave 325510 max 325510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325510 Ave neighs/atom = 81.3775 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.995386105017, Press = 0.83915658443594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22809.255 -22809.255 -22964.063 -22964.063 299.4855 299.4855 44140.174 44140.174 -1944.516 -1944.516 21000 -22820.499 -22820.499 -22971.143 -22971.143 291.43203 291.43203 44047.098 44047.098 1585.34 1585.34 Loop time of 2229.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 619.206 hours/ns, 0.449 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2228.9 | 2228.9 | 2228.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03645 | 0.03645 | 0.03645 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.19324 | 0.19324 | 0.19324 | 0.0 | 0.01 Other | | 0.05801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324720 ave 324720 max 324720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324720 Ave neighs/atom = 81.18 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.077271291006, Press = -1.08129158937927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22820.499 -22820.499 -22971.143 -22971.143 291.43203 291.43203 44047.098 44047.098 1585.34 1585.34 22000 -22814.467 -22814.467 -22970.034 -22970.034 300.95532 300.95532 44123.763 44123.763 -1749.9529 -1749.9529 Loop time of 2238.25 on 1 procs for 1000 steps with 4000 atoms Performance: 0.039 ns/day, 621.736 hours/ns, 0.447 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2238 | 2238 | 2238 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037278 | 0.037278 | 0.037278 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19479 | 0.19479 | 0.19479 | 0.0 | 0.01 Other | | 0.018 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325188 ave 325188 max 325188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325188 Ave neighs/atom = 81.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.122942147672, Press = 0.641889329860491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22814.467 -22814.467 -22970.034 -22970.034 300.95532 300.95532 44123.763 44123.763 -1749.9529 -1749.9529 23000 -22821.282 -22821.282 -22970.623 -22970.623 288.91038 288.91038 44037.855 44037.855 2104.7736 2104.7736 Loop time of 2059.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 572.035 hours/ns, 0.486 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2059.1 | 2059.1 | 2059.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036612 | 0.036612 | 0.036612 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.17476 | 0.17476 | 0.17476 | 0.0 | 0.01 Other | | 0.01819 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324952 ave 324952 max 324952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324952 Ave neighs/atom = 81.238 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.110047139087, Press = -0.726444778911649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22821.282 -22821.282 -22970.623 -22970.623 288.91038 288.91038 44037.855 44037.855 2104.7736 2104.7736 24000 -22816.654 -22816.654 -22969.498 -22969.498 295.6872 295.6872 44132.874 44132.874 -2170.3052 -2170.3052 Loop time of 2049.71 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 569.365 hours/ns, 0.488 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2049.5 | 2049.5 | 2049.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036449 | 0.036449 | 0.036449 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17404 | 0.17404 | 0.17404 | 0.0 | 0.01 Other | | 0.01798 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325400 ave 325400 max 325400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325400 Ave neighs/atom = 81.35 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.038436230694, Press = -0.268592867249892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22816.654 -22816.654 -22969.498 -22969.498 295.6872 295.6872 44132.874 44132.874 -2170.3052 -2170.3052 25000 -22822.339 -22822.339 -22972.584 -22972.584 290.6586 290.6586 44040.038 44040.038 1802.3761 1802.3761 Loop time of 2067.28 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 574.243 hours/ns, 0.484 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2067 | 2067 | 2067 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056727 | 0.056727 | 0.056727 | 0.0 | 0.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17416 | 0.17416 | 0.17416 | 0.0 | 0.01 Other | | 0.01801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324782 ave 324782 max 324782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324782 Ave neighs/atom = 81.1955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.954421939533, Press = -0.339264432099865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22822.339 -22822.339 -22972.584 -22972.584 290.6586 290.6586 44040.038 44040.038 1802.3761 1802.3761 26000 -22815 -22815 -22967.963 -22967.963 295.9161 295.9161 44123.039 44123.039 -1549.0457 -1549.0457 Loop time of 2054.14 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 570.594 hours/ns, 0.487 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2053.9 | 2053.9 | 2053.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036586 | 0.036586 | 0.036586 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.17507 | 0.17507 | 0.17507 | 0.0 | 0.01 Other | | 0.03828 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325420 ave 325420 max 325420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325420 Ave neighs/atom = 81.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.953707111557, Press = -0.363188337960038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22815 -22815 -22967.963 -22967.963 295.9161 295.9161 44123.039 44123.039 -1549.0457 -1549.0457 27000 -22817.704 -22817.704 -22972.098 -22972.098 298.68551 298.68551 44057.485 44057.485 1173.4745 1173.4745 Loop time of 2067.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 574.180 hours/ns, 0.484 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2066.8 | 2066.8 | 2066.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.15335 | 0.15335 | 0.15335 | 0.0 | 0.01 Other | | 0.01809 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324828 ave 324828 max 324828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324828 Ave neighs/atom = 81.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.056930740708, Press = 0.222603015085484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22817.704 -22817.704 -22972.098 -22972.098 298.68551 298.68551 44057.485 44057.485 1173.4745 1173.4745 28000 -22814.142 -22814.142 -22967.604 -22967.604 296.88358 296.88358 44110.429 44110.429 -908.80915 -908.80915 Loop time of 2071.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.042 ns/day, 575.370 hours/ns, 0.483 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2071.1 | 2071.1 | 2071.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036531 | 0.036531 | 0.036531 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.17372 | 0.17372 | 0.17372 | 0.0 | 0.01 Other | | 0.01812 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325182 ave 325182 max 325182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325182 Ave neighs/atom = 81.2955 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.08001175927, Press = -0.54495491578292 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22814.142 -22814.142 -22967.604 -22967.604 296.88358 296.88358 44110.429 44110.429 -908.80915 -908.80915 29000 -22820.582 -22820.582 -22971.958 -22971.958 292.84753 292.84753 44073.294 44073.294 369.58918 369.58918 Loop time of 1908.12 on 1 procs for 1000 steps with 4000 atoms Performance: 0.045 ns/day, 530.034 hours/ns, 0.524 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1907.9 | 1907.9 | 1907.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036842 | 0.036842 | 0.036842 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18441 | 0.18441 | 0.18441 | 0.0 | 0.01 Other | | 0.01872 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325062 ave 325062 max 325062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325062 Ave neighs/atom = 81.2655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.168922821995, Press = -0.423475192223102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22820.582 -22820.582 -22971.958 -22971.958 292.84753 292.84753 44073.294 44073.294 369.58918 369.58918 30000 -22818.312 -22818.312 -22968.866 -22968.866 291.25711 291.25711 44093.833 44093.833 -376.60559 -376.60559 Loop time of 1893.3 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.918 hours/ns, 0.528 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1893.1 | 1893.1 | 1893.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036679 | 0.036679 | 0.036679 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15498 | 0.15498 | 0.15498 | 0.0 | 0.01 Other | | 0.0182 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325192 ave 325192 max 325192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325192 Ave neighs/atom = 81.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.165073127626, Press = -0.543931462988693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22818.312 -22818.312 -22968.866 -22968.866 291.25711 291.25711 44093.833 44093.833 -376.60559 -376.60559 31000 -22819.05 -22819.05 -22969.737 -22969.737 291.51526 291.51526 44082.716 44082.716 145.42252 145.42252 Loop time of 1896.68 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.856 hours/ns, 0.527 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1896.4 | 1896.4 | 1896.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036772 | 0.036772 | 0.036772 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.1939 | 0.1939 | 0.1939 | 0.0 | 0.01 Other | | 0.01833 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325028 ave 325028 max 325028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325028 Ave neighs/atom = 81.257 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.068710796762, Press = -0.261690224059589 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22819.05 -22819.05 -22969.737 -22969.737 291.51526 291.51526 44082.716 44082.716 145.42252 145.42252 32000 -22817.231 -22817.231 -22968.432 -22968.432 292.50976 292.50976 44081.819 44081.819 287.4227 287.4227 Loop time of 1895.41 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 526.502 hours/ns, 0.528 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1895.2 | 1895.2 | 1895.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036498 | 0.036498 | 0.036498 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.15476 | 0.15476 | 0.15476 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325178 ave 325178 max 325178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325178 Ave neighs/atom = 81.2945 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.079243313509, Press = -0.292501151054359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22817.231 -22817.231 -22968.432 -22968.432 292.50976 292.50976 44081.819 44081.819 287.4227 287.4227 33000 -22816.899 -22816.899 -22968.142 -22968.142 292.59026 292.59026 44093.116 44093.116 -202.05998 -202.05998 Loop time of 1889.08 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.745 hours/ns, 0.529 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888.8 | 1888.8 | 1888.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036503 | 0.036503 | 0.036503 | 0.0 | 0.00 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19383 | 0.19383 | 0.19383 | 0.0 | 0.01 Other | | 0.018 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325200 ave 325200 max 325200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325200 Ave neighs/atom = 81.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.053921516376, Press = -0.446872825449242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22816.899 -22816.899 -22968.142 -22968.142 292.59026 292.59026 44093.116 44093.116 -202.05998 -202.05998 34000 -22818.148 -22818.148 -22968.581 -22968.581 291.02194 291.02194 44079.352 44079.352 348.26058 348.26058 Loop time of 1889.13 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 524.758 hours/ns, 0.529 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1888.9 | 1888.9 | 1888.9 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056524 | 0.056524 | 0.056524 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15525 | 0.15525 | 0.15525 | 0.0 | 0.01 Other | | 0.01795 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324966 ave 324966 max 324966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324966 Ave neighs/atom = 81.2415 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.067648330559, Press = -0.474339527536645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22818.148 -22818.148 -22968.581 -22968.581 291.02194 291.02194 44079.352 44079.352 348.26058 348.26058 35000 -22820.503 -22820.503 -22970.904 -22970.904 290.96151 290.96151 44098.588 44098.588 -763.06459 -763.06459 Loop time of 1876.86 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 521.351 hours/ns, 0.533 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1876.7 | 1876.7 | 1876.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036546 | 0.036546 | 0.036546 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.1537 | 0.1537 | 0.1537 | 0.0 | 0.01 Other | | 0.01803 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325232 ave 325232 max 325232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325232 Ave neighs/atom = 81.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.034430995289, Press = -0.714181185273742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22820.503 -22820.503 -22970.904 -22970.904 290.96151 290.96151 44098.588 44098.588 -763.06459 -763.06459 36000 -22815.576 -22815.576 -22967.555 -22967.555 294.01334 294.01334 44077.048 44077.048 588.92823 588.92823 Loop time of 1890.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 525.015 hours/ns, 0.529 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1889.8 | 1889.8 | 1889.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036803 | 0.036803 | 0.036803 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15556 | 0.15556 | 0.15556 | 0.0 | 0.01 Other | | 0.01848 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325002 ave 325002 max 325002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325002 Ave neighs/atom = 81.2505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.052316543284, Press = 0.373506398220716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22815.576 -22815.576 -22967.555 -22967.555 294.01334 294.01334 44077.048 44077.048 588.92823 588.92823 37000 -22819.224 -22819.224 -22970.244 -22970.244 292.15842 292.15842 44100.493 44100.493 -732.18273 -732.18273 Loop time of 1876.59 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 521.274 hours/ns, 0.533 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1876.4 | 1876.4 | 1876.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036558 | 0.036558 | 0.036558 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.17701 | 0.17701 | 0.17701 | 0.0 | 0.01 Other | | 0.01811 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325228 ave 325228 max 325228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325228 Ave neighs/atom = 81.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.053974046412, Press = -1.51521175796038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22819.224 -22819.224 -22970.244 -22970.244 292.15842 292.15842 44100.493 44100.493 -732.18273 -732.18273 38000 -22817.265 -22817.265 -22969.019 -22969.019 293.57836 293.57836 44079.692 44079.692 412.3227 412.3227 Loop time of 1881.82 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 522.729 hours/ns, 0.531 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1881.6 | 1881.6 | 1881.6 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036747 | 0.036747 | 0.036747 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16456 | 0.16456 | 0.16456 | 0.0 | 0.01 Other | | 0.01835 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324960 ave 324960 max 324960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324960 Ave neighs/atom = 81.24 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.060045840646, Press = 1.09663081466737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22817.265 -22817.265 -22969.019 -22969.019 293.57836 293.57836 44079.692 44079.692 412.3227 412.3227 39000 -22816.08 -22816.08 -22968.858 -22968.858 295.56024 295.56024 44086.019 44086.019 102.17387 102.17387 Loop time of 1884.91 on 1 procs for 1000 steps with 4000 atoms Performance: 0.046 ns/day, 523.585 hours/ns, 0.531 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1884.7 | 1884.7 | 1884.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036557 | 0.036557 | 0.036557 | 0.0 | 0.00 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16974 | 0.16974 | 0.16974 | 0.0 | 0.01 Other | | 0.01813 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325130 ave 325130 max 325130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325130 Ave neighs/atom = 81.2825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.033145883135, Press = -2.03785906382799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22816.08 -22816.08 -22968.858 -22968.858 295.56024 295.56024 44086.019 44086.019 102.17387 102.17387 40000 -22822.139 -22822.139 -22971.17 -22971.17 288.31009 288.31009 44092.154 44092.154 -488.43106 -488.43106 Loop time of 1718.37 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.324 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1718.2 | 1718.2 | 1718.2 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03674 | 0.03674 | 0.03674 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15521 | 0.15521 | 0.15521 | 0.0 | 0.01 Other | | 0.01821 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325054 ave 325054 max 325054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325054 Ave neighs/atom = 81.2635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.994303070152, Press = 0.9496201744333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22822.139 -22822.139 -22971.17 -22971.17 288.31009 288.31009 44092.154 44092.154 -488.43106 -488.43106 41000 -22816.791 -22816.791 -22969.905 -22969.905 296.21043 296.21043 44080.935 44080.935 252.46557 252.46557 Loop time of 1719.33 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.591 hours/ns, 0.582 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1719.1 | 1719.1 | 1719.1 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036478 | 0.036478 | 0.036478 | 0.0 | 0.00 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1544 | 0.1544 | 0.1544 | 0.0 | 0.01 Other | | 0.01804 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324994 ave 324994 max 324994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324994 Ave neighs/atom = 81.2485 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.944081781012, Press = -0.953949329051368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22816.791 -22816.791 -22969.905 -22969.905 296.21043 296.21043 44080.935 44080.935 252.46557 252.46557 42000 -22816.037 -22816.037 -22967.314 -22967.314 292.65705 292.65705 44096.393 44096.393 -237.70512 -237.70512 Loop time of 1720.66 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 477.962 hours/ns, 0.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1720.5 | 1720.5 | 1720.5 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036575 | 0.036575 | 0.036575 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15442 | 0.15442 | 0.15442 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325146 ave 325146 max 325146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325146 Ave neighs/atom = 81.2865 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.946073668714, Press = 0.17244082125005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22816.037 -22816.037 -22967.314 -22967.314 292.65705 292.65705 44096.393 44096.393 -237.70512 -237.70512 43000 -22818.025 -22818.025 -22970.223 -22970.223 294.43664 294.43664 44074.33 44074.33 475.10745 475.10745 Loop time of 1722.47 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 478.464 hours/ns, 0.581 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1722.3 | 1722.3 | 1722.3 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036804 | 0.036804 | 0.036804 | 0.0 | 0.00 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.15433 | 0.15433 | 0.15433 | 0.0 | 0.01 Other | | 0.01818 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325112 ave 325112 max 325112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325112 Ave neighs/atom = 81.278 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.95190679889, Press = -0.955080427220451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22818.025 -22818.025 -22970.223 -22970.223 294.43664 294.43664 44074.33 44074.33 475.10745 475.10745 44000 -22819.369 -22819.369 -22971.77 -22971.77 294.829 294.829 44112.406 44112.406 -1432.0951 -1432.0951 Loop time of 1713.05 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.846 hours/ns, 0.584 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1712.8 | 1712.8 | 1712.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036678 | 0.036678 | 0.036678 | 0.0 | 0.00 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.15532 | 0.15532 | 0.15532 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325144 ave 325144 max 325144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325144 Ave neighs/atom = 81.286 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.970251962477, Press = 0.719793594885998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22819.369 -22819.369 -22971.77 -22971.77 294.829 294.829 44112.406 44112.406 -1432.0951 -1432.0951 45000 -22816.717 -22816.717 -22969.658 -22969.658 295.87477 295.87477 44030.048 44030.048 2695.1523 2695.1523 Loop time of 1705.65 on 1 procs for 1000 steps with 4000 atoms Performance: 0.051 ns/day, 473.791 hours/ns, 0.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1705.4 | 1705.4 | 1705.4 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03662 | 0.03662 | 0.03662 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15431 | 0.15431 | 0.15431 | 0.0 | 0.01 Other | | 0.01805 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324890 ave 324890 max 324890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324890 Ave neighs/atom = 81.2225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.019886640999, Press = -2.44278155025768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22816.717 -22816.717 -22969.658 -22969.658 295.87477 295.87477 44030.048 44030.048 2695.1523 2695.1523 46000 -22817.867 -22817.867 -22966.485 -22966.485 287.51132 287.51132 44119.457 44119.457 -1322.537 -1322.537 Loop time of 1711.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.540 hours/ns, 0.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1711.7 | 1711.7 | 1711.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036552 | 0.036552 | 0.036552 | 0.0 | 0.00 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.15388 | 0.15388 | 0.15388 | 0.0 | 0.01 Other | | 0.01801 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325448 ave 325448 max 325448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325448 Ave neighs/atom = 81.362 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.028771655413, Press = 0.626765626893181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22817.867 -22817.867 -22966.485 -22966.485 287.51132 287.51132 44119.457 44119.457 -1322.537 -1322.537 47000 -22814.917 -22814.917 -22967.831 -22967.831 295.82279 295.82279 44061.236 44061.236 1365.7446 1365.7446 Loop time of 1711.02 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.284 hours/ns, 0.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1710.8 | 1710.8 | 1710.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03684 | 0.03684 | 0.03684 | 0.0 | 0.00 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.1538 | 0.1538 | 0.1538 | 0.0 | 0.01 Other | | 0.01808 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324852 ave 324852 max 324852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324852 Ave neighs/atom = 81.213 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.032053741287, Press = -0.779047607549872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22814.917 -22814.917 -22967.831 -22967.831 295.82279 295.82279 44061.236 44061.236 1365.7446 1365.7446 48000 -22818.287 -22818.287 -22969.396 -22969.396 292.33046 292.33046 44119.328 44119.328 -1510.0205 -1510.0205 Loop time of 1712.94 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.817 hours/ns, 0.584 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1712.7 | 1712.7 | 1712.7 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036722 | 0.036722 | 0.036722 | 0.0 | 0.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15444 | 0.15444 | 0.15444 | 0.0 | 0.01 Other | | 0.0181 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325272 ave 325272 max 325272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325272 Ave neighs/atom = 81.318 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 293.010007568122, Press = 0.357109428879687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22818.287 -22818.287 -22969.396 -22969.396 292.33046 292.33046 44119.328 44119.328 -1510.0205 -1510.0205 49000 -22816.061 -22816.061 -22968.154 -22968.154 294.23595 294.23595 44060.591 44060.591 1388.6256 1388.6256 Loop time of 1604.01 on 1 procs for 1000 steps with 4000 atoms Performance: 0.054 ns/day, 445.558 hours/ns, 0.623 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1603.8 | 1603.8 | 1603.8 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035639 | 0.035639 | 0.035639 | 0.0 | 0.00 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15039 | 0.15039 | 0.15039 | 0.0 | 0.01 Other | | 0.01765 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 324828 ave 324828 max 324828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 324828 Ave neighs/atom = 81.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.983654228953, Press = -0.645869052052193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.61 | 4.61 | 4.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22816.061 -22816.061 -22968.154 -22968.154 294.23595 294.23595 44060.591 44060.591 1388.6256 1388.6256 50000 -22816.237 -22816.237 -22967.563 -22967.563 292.75076 292.75076 44101.272 44101.272 -490.2766 -490.2766 Loop time of 1711.21 on 1 procs for 1000 steps with 4000 atoms Performance: 0.050 ns/day, 475.335 hours/ns, 0.584 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1711 | 1711 | 1711 | 0.0 | 99.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035878 | 0.035878 | 0.035878 | 0.0 | 0.00 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.01 Other | | 0.01765 | | | 0.00 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 325276 ave 325276 max 325276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 325276 Ave neighs/atom = 81.319 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 44086.3529810739 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0