# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.869337007403374*${_u_distance} variable latticeconst_converted equal 3.869337007403374*1 lattice fcc ${latticeconst_converted} lattice fcc 3.86933700740337 Lattice spacing in x,y,z = 3.86934 3.86934 3.86934 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (38.6934 38.6934 38.6934) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00040102 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_FarkasJones_1996_NbTiAl__MO_042691367780_000 pair_coeff * * Al mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 57930.8193815293 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 57930.8193815293/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 57930.8193815293/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 57930.8193815293/(1*1*${_u_distance}) variable V0_metal equal 57930.8193815293/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 57930.8193815293*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 57930.8193815293 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8.19533 ghost atom cutoff = 8.19533 binsize = 4.09766, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19533 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -12663.522 -12663.522 -12825.392 -12825.392 313.15 313.15 57930.819 57930.819 2984.5032 2984.5032 1000 -12491.642 -12491.642 -12659.295 -12659.295 324.33574 324.33574 58848.978 58848.978 1374.2172 1374.2172 Loop time of 49.5992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.742 ns/day, 13.778 hours/ns, 20.162 timesteps/s 26.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.642 | 48.642 | 48.642 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28897 | 0.28897 | 0.28897 | 0.0 | 0.58 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.61693 | 0.61693 | 0.61693 | 0.0 | 1.24 Other | | 0.05137 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -12491.642 -12491.642 -12659.295 -12659.295 324.33574 324.33574 58848.978 58848.978 1374.2172 1374.2172 2000 -12502.577 -12502.577 -12664.521 -12664.521 313.29178 313.29178 58864.313 58864.313 189.93117 189.93117 Loop time of 53.5795 on 1 procs for 1000 steps with 4000 atoms Performance: 1.613 ns/day, 14.883 hours/ns, 18.664 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.711 | 52.711 | 52.711 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082633 | 0.082633 | 0.082633 | 0.0 | 0.15 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.70385 | 0.70385 | 0.70385 | 0.0 | 1.31 Other | | 0.08157 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604530 ave 604530 max 604530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604530 Ave neighs/atom = 151.132 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -12502.577 -12502.577 -12664.521 -12664.521 313.29178 313.29178 58864.313 58864.313 189.93117 189.93117 3000 -12501.13 -12501.13 -12661.52 -12661.52 310.28456 310.28456 58861.002 58861.002 572.5751 572.5751 Loop time of 52.7207 on 1 procs for 1000 steps with 4000 atoms Performance: 1.639 ns/day, 14.645 hours/ns, 18.968 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.674 | 51.674 | 51.674 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29258 | 0.29258 | 0.29258 | 0.0 | 0.55 Output | 0.03009 | 0.03009 | 0.03009 | 0.0 | 0.06 Modify | 0.64267 | 0.64267 | 0.64267 | 0.0 | 1.22 Other | | 0.0811 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604474 ave 604474 max 604474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604474 Ave neighs/atom = 151.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -12501.13 -12501.13 -12661.52 -12661.52 310.28456 310.28456 58861.002 58861.002 572.5751 572.5751 4000 -12498.286 -12498.286 -12661.696 -12661.696 316.12698 316.12698 58910.266 58910.266 -635.05567 -635.05567 Loop time of 53.0474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.629 ns/day, 14.735 hours/ns, 18.851 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.94 | 51.94 | 51.94 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20287 | 0.20287 | 0.20287 | 0.0 | 0.38 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.76278 | 0.76278 | 0.76278 | 0.0 | 1.44 Other | | 0.1413 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604690 ave 604690 max 604690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604690 Ave neighs/atom = 151.173 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -12498.286 -12498.286 -12661.696 -12661.696 316.12698 316.12698 58910.266 58910.266 -635.05567 -635.05567 5000 -12503.744 -12503.744 -12662.781 -12662.781 307.66672 307.66672 58924.543 58924.543 -1241.0886 -1241.0886 Loop time of 52.8981 on 1 procs for 1000 steps with 4000 atoms Performance: 1.633 ns/day, 14.694 hours/ns, 18.904 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.808 | 51.808 | 51.808 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23932 | 0.23932 | 0.23932 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.66949 | 0.66949 | 0.66949 | 0.0 | 1.27 Other | | 0.1811 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603958 ave 603958 max 603958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603958 Ave neighs/atom = 150.989 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.020880455147, Press = 40.5984249178651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -12503.744 -12503.744 -12662.781 -12662.781 307.66672 307.66672 58924.543 58924.543 -1241.0886 -1241.0886 6000 -12497.044 -12497.044 -12656.021 -12656.021 307.55145 307.55145 58870.027 58870.027 1014.434 1014.434 Loop time of 51.8974 on 1 procs for 1000 steps with 4000 atoms Performance: 1.665 ns/day, 14.416 hours/ns, 19.269 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.047 | 51.047 | 51.047 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20213 | 0.20213 | 0.20213 | 0.0 | 0.39 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.59668 | 0.59668 | 0.59668 | 0.0 | 1.15 Other | | 0.05103 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603410 ave 603410 max 603410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603410 Ave neighs/atom = 150.852 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.61517026768, Press = -18.3868614202357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -12497.044 -12497.044 -12656.021 -12656.021 307.55145 307.55145 58870.027 58870.027 1014.434 1014.434 7000 -12502.829 -12502.829 -12665.856 -12665.856 315.3864 315.3864 58834.908 58834.908 844.66475 844.66475 Loop time of 52.8113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.636 ns/day, 14.670 hours/ns, 18.935 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.122 | 52.122 | 52.122 | 0.0 | 98.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20238 | 0.20238 | 0.20238 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43568 | 0.43568 | 0.43568 | 0.0 | 0.82 Other | | 0.051 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605342 ave 605342 max 605342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605342 Ave neighs/atom = 151.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.915706771111, Press = 6.83751491819481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -12502.829 -12502.829 -12665.856 -12665.856 315.3864 315.3864 58834.908 58834.908 844.66475 844.66475 8000 -12499.894 -12499.894 -12662.084 -12662.084 313.76681 313.76681 58887.647 58887.647 -173.77272 -173.77272 Loop time of 52.7815 on 1 procs for 1000 steps with 4000 atoms Performance: 1.637 ns/day, 14.662 hours/ns, 18.946 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.97 | 51.97 | 51.97 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12328 | 0.12328 | 0.12328 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.63708 | 0.63708 | 0.63708 | 0.0 | 1.21 Other | | 0.05119 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604748 ave 604748 max 604748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604748 Ave neighs/atom = 151.187 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.927791259276, Press = 13.9675662828654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -12499.894 -12499.894 -12662.084 -12662.084 313.76681 313.76681 58887.647 58887.647 -173.77272 -173.77272 9000 -12504.043 -12504.043 -12660.634 -12660.634 302.9356 302.9356 58935.092 58935.092 -1316.559 -1316.559 Loop time of 52.1777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.656 ns/day, 14.494 hours/ns, 19.165 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.995 | 50.995 | 50.995 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29294 | 0.29294 | 0.29294 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.83839 | 0.83839 | 0.83839 | 0.0 | 1.61 Other | | 0.05116 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604292 ave 604292 max 604292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604292 Ave neighs/atom = 151.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.578702598653, Press = 4.19641510730879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -12504.043 -12504.043 -12660.634 -12660.634 302.9356 302.9356 58935.092 58935.092 -1316.559 -1316.559 10000 -12499.801 -12499.801 -12661.454 -12661.454 312.72943 312.72943 58908.71 58908.71 -671.45659 -671.45659 Loop time of 53.1273 on 1 procs for 1000 steps with 4000 atoms Performance: 1.626 ns/day, 14.758 hours/ns, 18.823 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.378 | 52.378 | 52.378 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20233 | 0.20233 | 0.20233 | 0.0 | 0.38 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.466 | 0.466 | 0.466 | 0.0 | 0.88 Other | | 0.08101 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603184 ave 603184 max 603184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603184 Ave neighs/atom = 150.796 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.465736063759, Press = -7.95110469157155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -12499.801 -12499.801 -12661.454 -12661.454 312.72943 312.72943 58908.71 58908.71 -671.45659 -671.45659 11000 -12495.973 -12495.973 -12661.343 -12661.343 319.92048 319.92048 58840.775 58840.775 1185.6418 1185.6418 Loop time of 53.2151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.624 ns/day, 14.782 hours/ns, 18.792 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.413 | 52.413 | 52.413 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19313 | 0.19313 | 0.19313 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49749 | 0.49749 | 0.49749 | 0.0 | 0.93 Other | | 0.1114 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603760 ave 603760 max 603760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603760 Ave neighs/atom = 150.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.437222151707, Press = -1.08711350265291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -12495.973 -12495.973 -12661.343 -12661.343 319.92048 319.92048 58840.775 58840.775 1185.6418 1185.6418 12000 -12499.992 -12499.992 -12661.947 -12661.947 313.3117 313.3117 58868.044 58868.044 360.18276 360.18276 Loop time of 50.8153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.700 ns/day, 14.115 hours/ns, 19.679 timesteps/s 26.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.604 | 49.604 | 49.604 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12257 | 0.12257 | 0.12257 | 0.0 | 0.24 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.9471 | 0.9471 | 0.9471 | 0.0 | 1.86 Other | | 0.1412 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605206 ave 605206 max 605206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605206 Ave neighs/atom = 151.302 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.601188213921, Press = 4.76657830983254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -12499.992 -12499.992 -12661.947 -12661.947 313.3117 313.3117 58868.044 58868.044 360.18276 360.18276 13000 -12501.669 -12501.669 -12663.219 -12663.219 312.5289 312.5289 58924.296 58924.296 -1258.2154 -1258.2154 Loop time of 50.4105 on 1 procs for 1000 steps with 4000 atoms Performance: 1.714 ns/day, 14.003 hours/ns, 19.837 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.637 | 49.637 | 49.637 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.58033 | 0.58033 | 0.58033 | 0.0 | 1.15 Other | | 0.05093 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604664 ave 604664 max 604664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604664 Ave neighs/atom = 151.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.936980813625, Press = 2.65203576670127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -12501.669 -12501.669 -12663.219 -12663.219 312.5289 312.5289 58924.296 58924.296 -1258.2154 -1258.2154 14000 -12496.655 -12496.655 -12659.822 -12659.822 315.65839 315.65839 58923.696 58923.696 -772.74403 -772.74403 Loop time of 47.5532 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.209 hours/ns, 21.029 timesteps/s 28.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.829 | 46.829 | 46.829 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16254 | 0.16254 | 0.16254 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.49042 | 0.49042 | 0.49042 | 0.0 | 1.03 Other | | 0.07118 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603614 ave 603614 max 603614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603614 Ave neighs/atom = 150.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042302626246, Press = -2.44029081490502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -12496.655 -12496.655 -12659.822 -12659.822 315.65839 315.65839 58923.696 58923.696 -772.74403 -772.74403 15000 -12500.223 -12500.223 -12659.348 -12659.348 307.83753 307.83753 58814.005 58814.005 2043.0255 2043.0255 Loop time of 41.0321 on 1 procs for 1000 steps with 4000 atoms Performance: 2.106 ns/day, 11.398 hours/ns, 24.371 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.329 | 40.329 | 40.329 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12247 | 0.12247 | 0.12247 | 0.0 | 0.30 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.54684 | 0.54684 | 0.54684 | 0.0 | 1.33 Other | | 0.034 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603582 ave 603582 max 603582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603582 Ave neighs/atom = 150.895 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.92758239589, Press = -1.3107702532807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -12500.223 -12500.223 -12659.348 -12659.348 307.83753 307.83753 58814.005 58814.005 2043.0255 2043.0255 16000 -12498.963 -12498.963 -12662.681 -12662.681 316.72422 316.72422 58857.005 58857.005 564.47165 564.47165 Loop time of 39.2817 on 1 procs for 1000 steps with 4000 atoms Performance: 2.199 ns/day, 10.912 hours/ns, 25.457 timesteps/s 33.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.634 | 38.634 | 38.634 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.47428 | 0.47428 | 0.47428 | 0.0 | 1.21 Other | | 0.02083 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605328 ave 605328 max 605328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605328 Ave neighs/atom = 151.332 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.844516410579, Press = 3.42457460319908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -12498.963 -12498.963 -12662.681 -12662.681 316.72422 316.72422 58857.005 58857.005 564.47165 564.47165 17000 -12501.449 -12501.449 -12660.82 -12660.82 308.31378 308.31378 58892.974 58892.974 -169.07985 -169.07985 Loop time of 36.8857 on 1 procs for 1000 steps with 4000 atoms Performance: 2.342 ns/day, 10.246 hours/ns, 27.111 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.052 | 36.052 | 36.052 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11261 | 0.11261 | 0.11261 | 0.0 | 0.31 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.65015 | 0.65015 | 0.65015 | 0.0 | 1.76 Other | | 0.07116 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604632 ave 604632 max 604632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604632 Ave neighs/atom = 151.158 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.702214267922, Press = 2.78830936812543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -12501.449 -12501.449 -12660.82 -12660.82 308.31378 308.31378 58892.974 58892.974 -169.07985 -169.07985 18000 -12503.738 -12503.738 -12664.881 -12664.881 311.74141 311.74141 58913.825 58913.825 -1162.7004 -1162.7004 Loop time of 34.1331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.531 ns/day, 9.481 hours/ns, 29.297 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.535 | 33.535 | 33.535 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082103 | 0.082103 | 0.082103 | 0.0 | 0.24 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45483 | 0.45483 | 0.45483 | 0.0 | 1.33 Other | | 0.06089 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604072 ave 604072 max 604072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604072 Ave neighs/atom = 151.018 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.695409895865, Press = -0.485753819057553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -12503.738 -12503.738 -12664.881 -12664.881 311.74141 311.74141 58913.825 58913.825 -1162.7004 -1162.7004 19000 -12498.784 -12498.784 -12662.471 -12662.471 316.66524 316.66524 58868.619 58868.619 354.43881 354.43881 Loop time of 31.985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.701 ns/day, 8.885 hours/ns, 31.265 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.444 | 31.444 | 31.444 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12239 | 0.12239 | 0.12239 | 0.0 | 0.38 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37612 | 0.37612 | 0.37612 | 0.0 | 1.18 Other | | 0.04266 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603286 ave 603286 max 603286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603286 Ave neighs/atom = 150.821 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.824679824035, Press = -2.22580899032177 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -12498.784 -12498.784 -12662.471 -12662.471 316.66524 316.66524 58868.619 58868.619 354.43881 354.43881 20000 -12497.355 -12497.355 -12662.357 -12662.357 319.20821 319.20821 58748.368 58748.368 3554.2613 3554.2613 Loop time of 34.888 on 1 procs for 1000 steps with 4000 atoms Performance: 2.476 ns/day, 9.691 hours/ns, 28.663 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.109 | 34.109 | 34.109 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17219 | 0.17219 | 0.17219 | 0.0 | 0.49 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.52566 | 0.52566 | 0.52566 | 0.0 | 1.51 Other | | 0.081 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604668 ave 604668 max 604668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604668 Ave neighs/atom = 151.167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.886659271395, Press = 3.07618863056603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -12497.355 -12497.355 -12662.357 -12662.357 319.20821 319.20821 58748.368 58748.368 3554.2613 3554.2613 21000 -12502.218 -12502.218 -12664.357 -12664.357 313.66915 313.66915 58873.085 58873.085 -44.541986 -44.541986 Loop time of 36.5955 on 1 procs for 1000 steps with 4000 atoms Performance: 2.361 ns/day, 10.165 hours/ns, 27.326 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.989 | 35.989 | 35.989 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16872 | 0.16872 | 0.16872 | 0.0 | 0.46 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39677 | 0.39677 | 0.39677 | 0.0 | 1.08 Other | | 0.04113 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 607268 ave 607268 max 607268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 607268 Ave neighs/atom = 151.817 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.032412615746, Press = 3.34708977498164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -12502.218 -12502.218 -12664.357 -12664.357 313.66915 313.66915 58873.085 58873.085 -44.541986 -44.541986 22000 -12496.107 -12496.107 -12660.335 -12660.335 317.711 317.711 58943.891 58943.891 -1362.9704 -1362.9704 Loop time of 35.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.444 ns/day, 9.822 hours/ns, 28.282 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.709 | 34.709 | 34.709 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1723 | 0.1723 | 0.1723 | 0.0 | 0.49 Output | 0.020081 | 0.020081 | 0.020081 | 0.0 | 0.06 Modify | 0.41625 | 0.41625 | 0.41625 | 0.0 | 1.18 Other | | 0.04099 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604284 ave 604284 max 604284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604284 Ave neighs/atom = 151.071 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.087942846944, Press = 1.12796291365987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -12496.107 -12496.107 -12660.335 -12660.335 317.711 317.711 58943.891 58943.891 -1362.9704 -1362.9704 23000 -12500.069 -12500.069 -12663.412 -12663.412 315.99743 315.99743 58900.051 58900.051 -605.53746 -605.53746 Loop time of 35.5595 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.878 hours/ns, 28.122 timesteps/s 37.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.883 | 34.883 | 34.883 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092477 | 0.092477 | 0.092477 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.50332 | 0.50332 | 0.50332 | 0.0 | 1.42 Other | | 0.08091 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603442 ave 603442 max 603442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603442 Ave neighs/atom = 150.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042721590402, Press = -0.947330494606104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -12500.069 -12500.069 -12663.412 -12663.412 315.99743 315.99743 58900.051 58900.051 -605.53746 -605.53746 24000 -12499.742 -12499.742 -12660.015 -12660.015 310.05826 310.05826 58871.967 58871.967 505.59237 505.59237 Loop time of 32.6185 on 1 procs for 1000 steps with 4000 atoms Performance: 2.649 ns/day, 9.061 hours/ns, 30.657 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.863 | 31.863 | 31.863 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19223 | 0.19223 | 0.19223 | 0.0 | 0.59 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49267 | 0.49267 | 0.49267 | 0.0 | 1.51 Other | | 0.07076 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603744 ave 603744 max 603744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603744 Ave neighs/atom = 150.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.012363940198, Press = -0.956585814408202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -12499.742 -12499.742 -12660.015 -12660.015 310.05826 310.05826 58871.967 58871.967 505.59237 505.59237 25000 -12506.494 -12506.494 -12668.689 -12668.689 313.77628 313.77628 58776.764 58776.764 1914.689 1914.689 Loop time of 33.6469 on 1 procs for 1000 steps with 4000 atoms Performance: 2.568 ns/day, 9.346 hours/ns, 29.720 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.006 | 33.006 | 33.006 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074478 | 0.074478 | 0.074478 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46541 | 0.46541 | 0.46541 | 0.0 | 1.38 Other | | 0.1014 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604428 ave 604428 max 604428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604428 Ave neighs/atom = 151.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924575574675, Press = 2.09785155754739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -12506.494 -12506.494 -12668.689 -12668.689 313.77628 313.77628 58776.764 58776.764 1914.689 1914.689 26000 -12497.794 -12497.794 -12660.946 -12660.946 315.62765 315.62765 58882.464 58882.464 164.33591 164.33591 Loop time of 31.9028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.345 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.375 | 31.375 | 31.375 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 0.41 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3548 | 0.3548 | 0.3548 | 0.0 | 1.11 Other | | 0.04152 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 606098 ave 606098 max 606098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 606098 Ave neighs/atom = 151.524 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.923868550139, Press = 3.56610963166429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -12497.794 -12497.794 -12660.946 -12660.946 315.62765 315.62765 58882.464 58882.464 164.33591 164.33591 27000 -12503.281 -12503.281 -12662.756 -12662.756 308.51597 308.51597 58895.852 58895.852 -504.40437 -504.40437 Loop time of 31.6694 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.576 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.036 | 31.036 | 31.036 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09462 | 0.09462 | 0.09462 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43734 | 0.43734 | 0.43734 | 0.0 | 1.38 Other | | 0.1012 | | | 0.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604436 ave 604436 max 604436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604436 Ave neighs/atom = 151.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.850354240681, Press = 0.700921743650803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -12503.281 -12503.281 -12662.756 -12662.756 308.51597 308.51597 58895.852 58895.852 -504.40437 -504.40437 28000 -12497.151 -12497.151 -12659.011 -12659.011 313.12867 313.12867 58896.171 58896.171 -47.678305 -47.678305 Loop time of 30.7435 on 1 procs for 1000 steps with 4000 atoms Performance: 2.810 ns/day, 8.540 hours/ns, 32.527 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.166 | 30.166 | 30.166 | 0.0 | 98.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.40458 | 0.40458 | 0.40458 | 0.0 | 1.32 Other | | 0.06098 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603952 ave 603952 max 603952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603952 Ave neighs/atom = 150.988 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.840596131742, Press = -0.255305903460228 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -12497.151 -12497.151 -12659.011 -12659.011 313.12867 313.12867 58896.171 58896.171 -47.678305 -47.678305 29000 -12501.935 -12501.935 -12662.645 -12662.645 310.90579 310.90579 58832.685 58832.685 1203.8553 1203.8553 Loop time of 29.5621 on 1 procs for 1000 steps with 4000 atoms Performance: 2.923 ns/day, 8.212 hours/ns, 33.827 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.074 | 29.074 | 29.074 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091632 | 0.091632 | 0.091632 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37606 | 0.37606 | 0.37606 | 0.0 | 1.27 Other | | 0.02082 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604440 ave 604440 max 604440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604440 Ave neighs/atom = 151.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.836002174161, Press = -0.105497985924748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -12501.935 -12501.935 -12662.645 -12662.645 310.90579 310.90579 58832.685 58832.685 1203.8553 1203.8553 30000 -12497.336 -12497.336 -12661.493 -12661.493 317.57242 317.57242 58836.674 58836.674 1285.6738 1285.6738 Loop time of 29.3761 on 1 procs for 1000 steps with 4000 atoms Performance: 2.941 ns/day, 8.160 hours/ns, 34.041 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.804 | 28.804 | 28.804 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07288 | 0.07288 | 0.07288 | 0.0 | 0.25 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.45835 | 0.45835 | 0.45835 | 0.0 | 1.56 Other | | 0.04081 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604958 ave 604958 max 604958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604958 Ave neighs/atom = 151.239 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.868557185866, Press = 1.41602473089053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -12497.336 -12497.336 -12661.493 -12661.493 317.57242 317.57242 58836.674 58836.674 1285.6738 1285.6738 31000 -12500.307 -12500.307 -12659.904 -12659.904 308.7505 308.7505 58897.532 58897.532 -191.40842 -191.40842 Loop time of 28.4091 on 1 procs for 1000 steps with 4000 atoms Performance: 3.041 ns/day, 7.891 hours/ns, 35.200 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.853 | 27.853 | 27.853 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15168 | 0.15168 | 0.15168 | 0.0 | 0.53 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30351 | 0.30351 | 0.30351 | 0.0 | 1.07 Other | | 0.1009 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605186 ave 605186 max 605186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605186 Ave neighs/atom = 151.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.868727964739, Press = 3.73300528005894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -12500.307 -12500.307 -12659.904 -12659.904 308.7505 308.7505 58897.532 58897.532 -191.40842 -191.40842 32000 -12499.81 -12499.81 -12662.119 -12662.119 313.99913 313.99913 58991.388 58991.388 -2813.4737 -2813.4737 Loop time of 28.8157 on 1 procs for 1000 steps with 4000 atoms Performance: 2.998 ns/day, 8.004 hours/ns, 34.703 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.207 | 28.207 | 28.207 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071955 | 0.071955 | 0.071955 | 0.0 | 0.25 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.51524 | 0.51524 | 0.51524 | 0.0 | 1.79 Other | | 0.02098 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604126 ave 604126 max 604126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604126 Ave neighs/atom = 151.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.903720440991, Press = 0.783499016583103 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -12499.81 -12499.81 -12662.119 -12662.119 313.99913 313.99913 58991.388 58991.388 -2813.4737 -2813.4737 33000 -12495.328 -12495.328 -12660.168 -12660.168 318.89361 318.89361 58914.785 58914.785 -558.27539 -558.27539 Loop time of 30.2845 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.412 hours/ns, 33.020 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.768 | 29.768 | 29.768 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11163 | 0.11163 | 0.11163 | 0.0 | 0.37 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.38432 | 0.38432 | 0.38432 | 0.0 | 1.27 Other | | 0.02093 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 602122 ave 602122 max 602122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 602122 Ave neighs/atom = 150.53 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.930284844273, Press = -0.361426450011862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -12495.328 -12495.328 -12660.168 -12660.168 318.89361 318.89361 58914.785 58914.785 -558.27539 -558.27539 34000 -12500.55 -12500.55 -12659.855 -12659.855 308.18819 308.18819 58822.42 58822.42 1797.8502 1797.8502 Loop time of 29.3587 on 1 procs for 1000 steps with 4000 atoms Performance: 2.943 ns/day, 8.155 hours/ns, 34.062 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.837 | 28.837 | 28.837 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11673 | 0.11673 | 0.11673 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30364 | 0.30364 | 0.30364 | 0.0 | 1.03 Other | | 0.1008 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603662 ave 603662 max 603662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603662 Ave neighs/atom = 150.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.008049806716, Press = 0.53970445815386 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -12500.55 -12500.55 -12659.855 -12659.855 308.18819 308.18819 58822.42 58822.42 1797.8502 1797.8502 35000 -12495.811 -12495.811 -12661.649 -12661.649 320.82498 320.82498 58868.297 58868.297 528.97235 528.97235 Loop time of 30.2966 on 1 procs for 1000 steps with 4000 atoms Performance: 2.852 ns/day, 8.416 hours/ns, 33.007 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.74 | 29.74 | 29.74 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071502 | 0.071502 | 0.071502 | 0.0 | 0.24 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.44435 | 0.44435 | 0.44435 | 0.0 | 1.47 Other | | 0.04076 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 605824 ave 605824 max 605824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 605824 Ave neighs/atom = 151.456 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.048617269964, Press = 1.78733663609333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -12495.811 -12495.811 -12661.649 -12661.649 320.82498 320.82498 58868.297 58868.297 528.97235 528.97235 36000 -12502.751 -12502.751 -12664.082 -12664.082 312.10636 312.10636 58894.804 58894.804 -624.78961 -624.78961 Loop time of 29.8411 on 1 procs for 1000 steps with 4000 atoms Performance: 2.895 ns/day, 8.289 hours/ns, 33.511 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.3 | 29.3 | 29.3 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091682 | 0.091682 | 0.091682 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.36804 | 0.36804 | 0.36804 | 0.0 | 1.23 Other | | 0.08085 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604312 ave 604312 max 604312 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604312 Ave neighs/atom = 151.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.07411043566, Press = 1.17029150867967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -12502.751 -12502.751 -12664.082 -12664.082 312.10636 312.10636 58894.804 58894.804 -624.78961 -624.78961 37000 -12503.033 -12503.033 -12663.083 -12663.083 309.62823 309.62823 58890.382 58890.382 -390.12999 -390.12999 Loop time of 28.3359 on 1 procs for 1000 steps with 4000 atoms Performance: 3.049 ns/day, 7.871 hours/ns, 35.291 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.754 | 27.754 | 27.754 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17171 | 0.17171 | 0.17171 | 0.0 | 0.61 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.35325 | 0.35325 | 0.35325 | 0.0 | 1.25 Other | | 0.05732 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603938 ave 603938 max 603938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603938 Ave neighs/atom = 150.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.061248755929, Press = 0.365746800946078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -12503.033 -12503.033 -12663.083 -12663.083 309.62823 309.62823 58890.382 58890.382 -390.12999 -390.12999 38000 -12499.248 -12499.248 -12661.276 -12661.276 313.45387 313.45387 58897.023 58897.023 -325.84825 -325.84825 Loop time of 27.5046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.141 ns/day, 7.640 hours/ns, 36.358 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.057 | 27.057 | 27.057 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091806 | 0.091806 | 0.091806 | 0.0 | 0.33 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.31531 | 0.31531 | 0.31531 | 0.0 | 1.15 Other | | 0.04077 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604106 ave 604106 max 604106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604106 Ave neighs/atom = 151.026 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.994579863818, Press = 0.371080597936535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -12499.248 -12499.248 -12661.276 -12661.276 313.45387 313.45387 58897.023 58897.023 -325.84825 -325.84825 39000 -12501.104 -12501.104 -12663.404 -12663.404 313.98087 313.98087 58898.689 58898.689 -585.88192 -585.88192 Loop time of 27.9651 on 1 procs for 1000 steps with 4000 atoms Performance: 3.090 ns/day, 7.768 hours/ns, 35.759 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.427 | 27.427 | 27.427 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34612 | 0.34612 | 0.34612 | 0.0 | 1.24 Other | | 0.04075 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604268 ave 604268 max 604268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604268 Ave neighs/atom = 151.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.962326074711, Press = 0.361381680165205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -12501.104 -12501.104 -12663.404 -12663.404 313.98087 313.98087 58898.689 58898.689 -585.88192 -585.88192 40000 -12497.669 -12497.669 -12660.26 -12660.26 314.54416 314.54416 58902.896 58902.896 -309.39887 -309.39887 Loop time of 26.6325 on 1 procs for 1000 steps with 4000 atoms Performance: 3.244 ns/day, 7.398 hours/ns, 37.548 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.234 | 26.234 | 26.234 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091378 | 0.091378 | 0.091378 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.26651 | 0.26651 | 0.26651 | 0.0 | 1.00 Other | | 0.04093 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603768 ave 603768 max 603768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603768 Ave neighs/atom = 150.942 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.914838338498, Press = 0.610758156585446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -12497.669 -12497.669 -12660.26 -12660.26 314.54416 314.54416 58902.896 58902.896 -309.39887 -309.39887 41000 -12503.141 -12503.141 -12662.25 -12662.25 307.8075 307.8075 58860.041 58860.041 524.18579 524.18579 Loop time of 24.5131 on 1 procs for 1000 steps with 4000 atoms Performance: 3.525 ns/day, 6.809 hours/ns, 40.794 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.013 | 24.013 | 24.013 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11278 | 0.11278 | 0.11278 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32632 | 0.32632 | 0.32632 | 0.0 | 1.33 Other | | 0.06096 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603670 ave 603670 max 603670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603670 Ave neighs/atom = 150.917 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910827527069, Press = 0.441971326541722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -12503.141 -12503.141 -12662.25 -12662.25 307.8075 307.8075 58860.041 58860.041 524.18579 524.18579 42000 -12497.967 -12497.967 -12660.089 -12660.089 313.63484 313.63484 58894.08 58894.08 -67.207994 -67.207994 Loop time of 25.9498 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.208 hours/ns, 38.536 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.46 | 25.46 | 25.46 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072501 | 0.072501 | 0.072501 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.36605 | 0.36605 | 0.36605 | 0.0 | 1.41 Other | | 0.05085 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604340 ave 604340 max 604340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604340 Ave neighs/atom = 151.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.924391713131, Press = 0.541016481685144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -12497.967 -12497.967 -12660.089 -12660.089 313.63484 313.63484 58894.08 58894.08 -67.207994 -67.207994 43000 -12503.265 -12503.265 -12663.301 -12663.301 309.59991 309.59991 58903.572 58903.572 -787.67404 -787.67404 Loop time of 21.2289 on 1 procs for 1000 steps with 4000 atoms Performance: 4.070 ns/day, 5.897 hours/ns, 47.106 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.834 | 20.834 | 20.834 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081565 | 0.081565 | 0.081565 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27195 | 0.27195 | 0.27195 | 0.0 | 1.28 Other | | 0.04111 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 604088 ave 604088 max 604088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 604088 Ave neighs/atom = 151.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918459494123, Press = 0.409384916663845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -12503.265 -12503.265 -12663.301 -12663.301 309.59991 309.59991 58903.572 58903.572 -787.67404 -787.67404 44000 -12495.146 -12495.146 -12658.858 -12658.858 316.71214 316.71214 58911.683 58911.683 -422.0028 -422.0028 Loop time of 22.4427 on 1 procs for 1000 steps with 4000 atoms Performance: 3.850 ns/day, 6.234 hours/ns, 44.558 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.105 | 22.105 | 22.105 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051367 | 0.051367 | 0.051367 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26612 | 0.26612 | 0.26612 | 0.0 | 1.19 Other | | 0.02061 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603736 ave 603736 max 603736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603736 Ave neighs/atom = 150.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.946800896598, Press = -0.649604683825282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -12495.146 -12495.146 -12658.858 -12658.858 316.71214 316.71214 58911.683 58911.683 -422.0028 -422.0028 45000 -12503.223 -12503.223 -12663.641 -12663.641 310.33785 310.33785 58810.284 58810.284 1632.6401 1632.6401 Loop time of 26.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 3.301 ns/day, 7.270 hours/ns, 38.211 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13183 | 0.13183 | 0.13183 | 0.0 | 0.50 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.39648 | 0.39648 | 0.39648 | 0.0 | 1.51 Other | | 0.04103 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 603740 ave 603740 max 603740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 603740 Ave neighs/atom = 150.935 Neighbor list builds = 0 Dangerous builds = 0 if "${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 58881.7285607167 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0