# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.03330184519291*${_u_distance} variable latticeconst_converted equal 4.03330184519291*1 lattice fcc ${latticeconst_converted} lattice fcc 4.03330184519291 Lattice spacing in x,y,z = 4.0333 4.0333 4.0333 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.333 40.333 40.333) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000495911 secs variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_MendelevSrolovitzAckland_2005_AlFe__MO_577453891941_005 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 65611.8336561544 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*1*${_u_distance}) variable V0_metal equal 65611.8336561544/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 65611.8336561544*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 65611.8336561544 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.5 ghost atom cutoff = 8.5 binsize = 4.25, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.5 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 -13316.951 -13316.951 -13478.822 -13478.822 313.15 313.15 65611.834 65611.834 2635.1259 2635.1259 1000 -13127.598 -13127.598 -13296.075 -13296.075 325.92986 325.92986 67107.734 67107.734 -710.74607 -710.74607 Loop time of 49.7949 on 1 procs for 1000 steps with 4000 atoms Performance: 1.735 ns/day, 13.832 hours/ns, 20.082 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.884 | 48.884 | 48.884 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.61641 | 0.61641 | 0.61641 | 0.0 | 1.24 Other | | 0.1117 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13127.598 -13127.598 -13296.075 -13296.075 325.92986 325.92986 67107.734 67107.734 -710.74607 -710.74607 2000 -13149.025 -13149.025 -13308.11 -13308.11 307.76111 307.76111 66974.336 66974.336 -395.28172 -395.28172 Loop time of 50.6328 on 1 procs for 1000 steps with 4000 atoms Performance: 1.706 ns/day, 14.065 hours/ns, 19.750 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.588 | 49.588 | 49.588 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34422 | 0.34422 | 0.34422 | 0.0 | 0.68 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.62881 | 0.62881 | 0.62881 | 0.0 | 1.24 Other | | 0.07216 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588672 ave 588672 max 588672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588672 Ave neighs/atom = 147.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13149.025 -13149.025 -13308.11 -13308.11 307.76111 307.76111 66974.336 66974.336 -395.28172 -395.28172 3000 -13135.606 -13135.606 -13301.387 -13301.387 320.71289 320.71289 67042.425 67042.425 -447.13902 -447.13902 Loop time of 48.336 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.427 hours/ns, 20.689 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.734 | 47.734 | 47.734 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11331 | 0.11331 | 0.11331 | 0.0 | 0.23 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.33711 | 0.33711 | 0.33711 | 0.0 | 0.70 Other | | 0.1515 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589334 ave 589334 max 589334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589334 Ave neighs/atom = 147.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13135.606 -13135.606 -13301.387 -13301.387 320.71289 320.71289 67042.425 67042.425 -447.13902 -447.13902 4000 -13145.699 -13145.699 -13303.748 -13303.748 305.75535 305.75535 66943.238 66943.238 309.71764 309.71764 Loop time of 46.523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.857 ns/day, 12.923 hours/ns, 21.495 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.995 | 45.995 | 45.995 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1038 | 0.1038 | 0.1038 | 0.0 | 0.22 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.4023 | 0.4023 | 0.4023 | 0.0 | 0.86 Other | | 0.02178 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589194 ave 589194 max 589194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589194 Ave neighs/atom = 147.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13145.699 -13145.699 -13303.748 -13303.748 305.75535 305.75535 66943.238 66943.238 309.71764 309.71764 5000 -13139.428 -13139.428 -13301.658 -13301.658 313.84419 313.84419 66994.547 66994.547 -21.062508 -21.062508 Loop time of 48.0938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.359 hours/ns, 20.793 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.45 | 47.45 | 47.45 | 0.0 | 98.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.26 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45679 | 0.45679 | 0.45679 | 0.0 | 0.95 Other | | 0.06396 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590152 ave 590152 max 590152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590152 Ave neighs/atom = 147.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 316.336813240663, Press = 123.186496334344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13139.428 -13139.428 -13301.658 -13301.658 313.84419 313.84419 66994.547 66994.547 -21.062508 -21.062508 6000 -13142.972 -13142.972 -13305.851 -13305.851 315.10049 315.10049 66934.02 66934.02 285.75614 285.75614 Loop time of 46.8034 on 1 procs for 1000 steps with 4000 atoms Performance: 1.846 ns/day, 13.001 hours/ns, 21.366 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.014 | 46.014 | 46.014 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20573 | 0.20573 | 0.20573 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45208 | 0.45208 | 0.45208 | 0.0 | 0.97 Other | | 0.1321 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590102 ave 590102 max 590102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590102 Ave neighs/atom = 147.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.302039207769, Press = -10.9382845308293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13142.972 -13142.972 -13305.851 -13305.851 315.10049 315.10049 66934.02 66934.02 285.75614 285.75614 7000 -13138.631 -13138.631 -13302.051 -13302.051 316.14841 316.14841 67163.187 67163.187 -1960.8933 -1960.8933 Loop time of 43.7046 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.140 hours/ns, 22.881 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.061 | 43.061 | 43.061 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43878 | 0.43878 | 0.43878 | 0.0 | 1.00 Other | | 0.1016 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589728 ave 589728 max 589728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589728 Ave neighs/atom = 147.432 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.217008087236, Press = -3.76971961506278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13138.631 -13138.631 -13302.051 -13302.051 316.14841 316.14841 67163.187 67163.187 -1960.8933 -1960.8933 8000 -13143.831 -13143.831 -13303.458 -13303.458 308.80885 308.80885 66978.21 66978.21 -79.651374 -79.651374 Loop time of 44.4643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.351 hours/ns, 22.490 timesteps/s 31.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.626 | 43.626 | 43.626 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23362 | 0.23362 | 0.23362 | 0.0 | 0.53 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.51323 | 0.51323 | 0.51323 | 0.0 | 1.15 Other | | 0.09183 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 587916 ave 587916 max 587916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 587916 Ave neighs/atom = 146.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.113006026553, Press = 17.3703101698174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13143.831 -13143.831 -13303.458 -13303.458 308.80885 308.80885 66978.21 66978.21 -79.651374 -79.651374 9000 -13141.705 -13141.705 -13301.895 -13301.895 309.89831 309.89831 66903.968 66903.968 1000.9119 1000.9119 Loop time of 43.8284 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.175 hours/ns, 22.816 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.115 | 43.115 | 43.115 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23446 | 0.23446 | 0.23446 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.43684 | 0.43684 | 0.43684 | 0.0 | 1.00 Other | | 0.0419 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589604 ave 589604 max 589604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589604 Ave neighs/atom = 147.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.989194738816, Press = 3.12477065779298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13141.705 -13141.705 -13301.895 -13301.895 309.89831 309.89831 66903.968 66903.968 1000.9119 1000.9119 10000 -13143.148 -13143.148 -13305.763 -13305.763 314.58969 314.58969 66946.718 66946.718 241.10246 241.10246 Loop time of 44.0505 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.236 hours/ns, 22.701 timesteps/s 32.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.193 | 43.193 | 43.193 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16335 | 0.16335 | 0.16335 | 0.0 | 0.37 Output | 0.00011492 | 0.00011492 | 0.00011492 | 0.0 | 0.00 Modify | 0.67265 | 0.67265 | 0.67265 | 0.0 | 1.53 Other | | 0.02179 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591346 ave 591346 max 591346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591346 Ave neighs/atom = 147.837 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.23916019617, Press = -3.19959972659707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13143.148 -13143.148 -13305.763 -13305.763 314.58969 314.58969 66946.718 66946.718 241.10246 241.10246 11000 -13142.998 -13142.998 -13305.412 -13305.412 314.20011 314.20011 67019.943 67019.943 -537.39645 -537.39645 Loop time of 42.5872 on 1 procs for 1000 steps with 4000 atoms Performance: 2.029 ns/day, 11.830 hours/ns, 23.481 timesteps/s 33.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.901 | 41.901 | 41.901 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1532 | 0.1532 | 0.1532 | 0.0 | 0.36 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.45161 | 0.45161 | 0.45161 | 0.0 | 1.06 Other | | 0.08167 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590152 ave 590152 max 590152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590152 Ave neighs/atom = 147.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.371413686715, Press = 0.45682173079424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13142.998 -13142.998 -13305.412 -13305.412 314.20011 314.20011 67019.943 67019.943 -537.39645 -537.39645 12000 -13137.494 -13137.494 -13302.383 -13302.383 318.98952 318.98952 66978.003 66978.003 126.61902 126.61902 Loop time of 40.4494 on 1 procs for 1000 steps with 4000 atoms Performance: 2.136 ns/day, 11.236 hours/ns, 24.722 timesteps/s 35.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.851 | 39.851 | 39.851 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.4028 | 0.4028 | 0.4028 | 0.0 | 1.00 Other | | 0.06186 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589582 ave 589582 max 589582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589582 Ave neighs/atom = 147.395 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.513874722829, Press = 0.0601891878227953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13137.494 -13137.494 -13302.383 -13302.383 318.98952 318.98952 66978.003 66978.003 126.61902 126.61902 13000 -13145.994 -13145.994 -13307.442 -13307.442 312.33173 312.33173 67031.412 67031.412 -970.48907 -970.48907 Loop time of 44.714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.932 ns/day, 12.421 hours/ns, 22.364 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.878 | 43.878 | 43.878 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26438 | 0.26438 | 0.26438 | 0.0 | 0.59 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.54921 | 0.54921 | 0.54921 | 0.0 | 1.23 Other | | 0.0221 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590184 ave 590184 max 590184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590184 Ave neighs/atom = 147.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.473405031526, Press = -2.90416557468792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13145.994 -13145.994 -13307.442 -13307.442 312.33173 312.33173 67031.412 67031.412 -970.48907 -970.48907 14000 -13141.691 -13141.691 -13304.718 -13304.718 315.38824 315.38824 67074.577 67074.577 -1241.4722 -1241.4722 Loop time of 45.5158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.898 ns/day, 12.643 hours/ns, 21.970 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.584 | 44.584 | 44.584 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15542 | 0.15542 | 0.15542 | 0.0 | 0.34 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.68413 | 0.68413 | 0.68413 | 0.0 | 1.50 Other | | 0.09184 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588146 ave 588146 max 588146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588146 Ave neighs/atom = 147.036 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.45763964848, Press = 4.84487074641893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13141.691 -13141.691 -13304.718 -13304.718 315.38824 315.38824 67074.577 67074.577 -1241.4722 -1241.4722 15000 -13139.959 -13139.959 -13304.591 -13304.591 318.49161 318.49161 66892.263 66892.263 968.4589 968.4589 Loop time of 44.1475 on 1 procs for 1000 steps with 4000 atoms Performance: 1.957 ns/day, 12.263 hours/ns, 22.651 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.361 | 43.361 | 43.361 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27897 | 0.27897 | 0.27897 | 0.0 | 0.63 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.46536 | 0.46536 | 0.46536 | 0.0 | 1.05 Other | | 0.04173 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588456 ave 588456 max 588456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588456 Ave neighs/atom = 147.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.307963688519, Press = 1.32083332307961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13139.959 -13139.959 -13304.591 -13304.591 318.49161 318.49161 66892.263 66892.263 968.4589 968.4589 16000 -13139.111 -13139.111 -13303.889 -13303.889 318.77417 318.77417 66994.123 66994.123 -163.36605 -163.36605 Loop time of 42.9159 on 1 procs for 1000 steps with 4000 atoms Performance: 2.013 ns/day, 11.921 hours/ns, 23.301 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.136 | 42.136 | 42.136 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13473 | 0.13473 | 0.13473 | 0.0 | 0.31 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.58291 | 0.58291 | 0.58291 | 0.0 | 1.36 Other | | 0.06197 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590360 ave 590360 max 590360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590360 Ave neighs/atom = 147.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.238979268792, Press = -1.27264735887594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13139.111 -13139.111 -13303.889 -13303.889 318.77417 318.77417 66994.123 66994.123 -163.36605 -163.36605 17000 -13142.526 -13142.526 -13302.908 -13302.908 310.27022 310.27022 66997.739 66997.739 -231.34409 -231.34409 Loop time of 41.0149 on 1 procs for 1000 steps with 4000 atoms Performance: 2.107 ns/day, 11.393 hours/ns, 24.381 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.406 | 40.406 | 40.406 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15397 | 0.15397 | 0.15397 | 0.0 | 0.38 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.37335 | 0.37335 | 0.37335 | 0.0 | 0.91 Other | | 0.08191 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589176 ave 589176 max 589176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589176 Ave neighs/atom = 147.294 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.136638492651, Press = 2.25610459973067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13142.526 -13142.526 -13302.908 -13302.908 310.27022 310.27022 66997.739 66997.739 -231.34409 -231.34409 18000 -13137.638 -13137.638 -13300.551 -13300.551 315.16495 315.16495 66913.862 66913.862 965.74574 965.74574 Loop time of 42.1864 on 1 procs for 1000 steps with 4000 atoms Performance: 2.048 ns/day, 11.718 hours/ns, 23.704 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.493 | 41.493 | 41.493 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17434 | 0.17434 | 0.17434 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45697 | 0.45697 | 0.45697 | 0.0 | 1.08 Other | | 0.06198 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589600 ave 589600 max 589600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589600 Ave neighs/atom = 147.4 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.062559347147, Press = 0.226761236407665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13137.638 -13137.638 -13300.551 -13300.551 315.16495 315.16495 66913.862 66913.862 965.74574 965.74574 19000 -13142.15 -13142.15 -13305.395 -13305.395 315.80909 315.80909 67069.264 67069.264 -1136.8862 -1136.8862 Loop time of 38.4169 on 1 procs for 1000 steps with 4000 atoms Performance: 2.249 ns/day, 10.671 hours/ns, 26.030 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.826 | 37.826 | 37.826 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.29 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.41618 | 0.41618 | 0.41618 | 0.0 | 1.08 Other | | 0.06158 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590404 ave 590404 max 590404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590404 Ave neighs/atom = 147.601 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.103295341357, Press = -2.08833841813174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13142.15 -13142.15 -13305.395 -13305.395 315.80909 315.80909 67069.264 67069.264 -1136.8862 -1136.8862 20000 -13136.879 -13136.879 -13303.244 -13303.244 321.84347 321.84347 66997.214 66997.214 -1.9535198 -1.9535198 Loop time of 36.9078 on 1 procs for 1000 steps with 4000 atoms Performance: 2.341 ns/day, 10.252 hours/ns, 27.095 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.301 | 36.301 | 36.301 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11332 | 0.11332 | 0.11332 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41157 | 0.41157 | 0.41157 | 0.0 | 1.12 Other | | 0.08154 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588712 ave 588712 max 588712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588712 Ave neighs/atom = 147.178 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.216434924645, Press = 3.34310181200526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13136.879 -13136.879 -13303.244 -13303.244 321.84347 321.84347 66997.214 66997.214 -1.9535198 -1.9535198 21000 -13144.129 -13144.129 -13304.028 -13304.028 309.33618 309.33618 66885.724 66885.724 1021.5697 1021.5697 Loop time of 35.8287 on 1 procs for 1000 steps with 4000 atoms Performance: 2.411 ns/day, 9.952 hours/ns, 27.911 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.134 | 35.134 | 35.134 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11385 | 0.11385 | 0.11385 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.519 | 0.519 | 0.519 | 0.0 | 1.45 Other | | 0.06184 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589782 ave 589782 max 589782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589782 Ave neighs/atom = 147.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.256579916357, Press = -0.313507756485048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13144.129 -13144.129 -13304.028 -13304.028 309.33618 309.33618 66885.724 66885.724 1021.5697 1021.5697 22000 -13139.898 -13139.898 -13299.226 -13299.226 308.23111 308.23111 67009.957 67009.957 -7.6608031 -7.6608031 Loop time of 33.8209 on 1 procs for 1000 steps with 4000 atoms Performance: 2.555 ns/day, 9.395 hours/ns, 29.568 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.278 | 33.278 | 33.278 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093493 | 0.093493 | 0.093493 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40794 | 0.40794 | 0.40794 | 0.0 | 1.21 Other | | 0.04176 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591540 ave 591540 max 591540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591540 Ave neighs/atom = 147.885 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.408724577423, Press = 0.613593160182886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13139.898 -13139.898 -13299.226 -13299.226 308.23111 308.23111 67009.957 67009.957 -7.6608031 -7.6608031 23000 -13137.711 -13137.711 -13298.274 -13298.274 310.61918 310.61918 66955.349 66955.349 752.87644 752.87644 Loop time of 31.5528 on 1 procs for 1000 steps with 4000 atoms Performance: 2.738 ns/day, 8.765 hours/ns, 31.693 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.007 | 31.007 | 31.007 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.39156 | 0.39156 | 0.39156 | 0.0 | 1.24 Other | | 0.02164 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590216 ave 590216 max 590216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590216 Ave neighs/atom = 147.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.422719724933, Press = -0.140529782336198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13137.711 -13137.711 -13298.274 -13298.274 310.61918 310.61918 66955.349 66955.349 752.87644 752.87644 24000 -13145.201 -13145.201 -13304.495 -13304.495 308.16615 308.16615 67112.379 67112.379 -1714.9296 -1714.9296 Loop time of 32.2726 on 1 procs for 1000 steps with 4000 atoms Performance: 2.677 ns/day, 8.965 hours/ns, 30.986 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.704 | 31.704 | 31.704 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1535 | 0.1535 | 0.1535 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39341 | 0.39341 | 0.39341 | 0.0 | 1.22 Other | | 0.02157 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590662 ave 590662 max 590662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590662 Ave neighs/atom = 147.666 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.412869153529, Press = -0.863799724565849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13145.201 -13145.201 -13304.495 -13304.495 308.16615 308.16615 67112.379 67112.379 -1714.9296 -1714.9296 25000 -13135.82 -13135.82 -13299.796 -13299.796 317.22247 317.22247 66994.044 66994.044 252.5579 252.5579 Loop time of 31.7034 on 1 procs for 1000 steps with 4000 atoms Performance: 2.725 ns/day, 8.807 hours/ns, 31.542 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.066 | 31.066 | 31.066 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15345 | 0.15345 | 0.15345 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.46241 | 0.46241 | 0.46241 | 0.0 | 1.46 Other | | 0.02156 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588156 ave 588156 max 588156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588156 Ave neighs/atom = 147.039 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.433012059326, Press = 3.55802438077948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13135.82 -13135.82 -13299.796 -13299.796 317.22247 317.22247 66994.044 66994.044 252.5579 252.5579 26000 -13143.775 -13143.775 -13302.271 -13302.271 306.62049 306.62049 66934.959 66934.959 601.63975 601.63975 Loop time of 30.7886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.806 ns/day, 8.552 hours/ns, 32.480 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.221 | 30.221 | 30.221 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13372 | 0.13372 | 0.13372 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35191 | 0.35191 | 0.35191 | 0.0 | 1.14 Other | | 0.08184 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590026 ave 590026 max 590026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590026 Ave neighs/atom = 147.506 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.465564359148, Press = 0.0474735015802334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13143.775 -13143.775 -13302.271 -13302.271 306.62049 306.62049 66934.959 66934.959 601.63975 601.63975 27000 -13138.986 -13138.986 -13300.954 -13300.954 313.33786 313.33786 67051.653 67051.653 -381.44422 -381.44422 Loop time of 30.4388 on 1 procs for 1000 steps with 4000 atoms Performance: 2.838 ns/day, 8.455 hours/ns, 32.853 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.872 | 29.872 | 29.872 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21121 | 0.21121 | 0.21121 | 0.0 | 0.69 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.29371 | 0.29371 | 0.29371 | 0.0 | 0.96 Other | | 0.0619 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590544 ave 590544 max 590544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590544 Ave neighs/atom = 147.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.5156548172, Press = 0.570530844945955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13138.986 -13138.986 -13300.954 -13300.954 313.33786 313.33786 67051.653 67051.653 -381.44422 -381.44422 28000 -13143.583 -13143.583 -13305.295 -13305.295 312.84262 312.84262 66929.843 66929.843 430.21305 430.21305 Loop time of 29.0886 on 1 procs for 1000 steps with 4000 atoms Performance: 2.970 ns/day, 8.080 hours/ns, 34.378 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.683 | 28.683 | 28.683 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093198 | 0.093198 | 0.093198 | 0.0 | 0.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27065 | 0.27065 | 0.27065 | 0.0 | 0.93 Other | | 0.04146 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589320 ave 589320 max 589320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589320 Ave neighs/atom = 147.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.547180177302, Press = 1.60328536261884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13143.583 -13143.583 -13305.295 -13305.295 312.84262 312.84262 66929.843 66929.843 430.21305 430.21305 29000 -13141.203 -13141.203 -13300.954 -13300.954 309.04873 309.04873 66899.874 66899.874 1151.3395 1151.3395 Loop time of 27.9177 on 1 procs for 1000 steps with 4000 atoms Performance: 3.095 ns/day, 7.755 hours/ns, 35.820 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.293 | 27.293 | 27.293 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15306 | 0.15306 | 0.15306 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.45027 | 0.45027 | 0.45027 | 0.0 | 1.61 Other | | 0.02131 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590380 ave 590380 max 590380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590380 Ave neighs/atom = 147.595 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.594821011908, Press = -1.2012041319865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13141.203 -13141.203 -13300.954 -13300.954 309.04873 309.04873 66899.874 66899.874 1151.3395 1151.3395 30000 -13140.98 -13140.98 -13302.293 -13302.293 312.07013 312.07013 67119.789 67119.789 -1476.1483 -1476.1483 Loop time of 29.0538 on 1 procs for 1000 steps with 4000 atoms Performance: 2.974 ns/day, 8.071 hours/ns, 34.419 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.457 | 28.457 | 28.457 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083554 | 0.083554 | 0.083554 | 0.0 | 0.29 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.47136 | 0.47136 | 0.47136 | 0.0 | 1.62 Other | | 0.04148 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 591502 ave 591502 max 591502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 591502 Ave neighs/atom = 147.875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.587911232158, Press = -0.158097603819776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13140.98 -13140.98 -13302.293 -13302.293 312.07013 312.07013 67119.789 67119.789 -1476.1483 -1476.1483 31000 -13145.454 -13145.454 -13302.583 -13302.583 303.97765 303.97765 66924.886 66924.886 608.24125 608.24125 Loop time of 32.844 on 1 procs for 1000 steps with 4000 atoms Performance: 2.631 ns/day, 9.123 hours/ns, 30.447 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.133 | 32.133 | 32.133 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055171 | 0.055171 | 0.055171 | 0.0 | 0.17 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.59311 | 0.59311 | 0.59311 | 0.0 | 1.81 Other | | 0.06237 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8187 ave 8187 max 8187 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588088 ave 588088 max 588088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588088 Ave neighs/atom = 147.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.509492725221, Press = 0.863814622849194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13145.454 -13145.454 -13302.583 -13302.583 303.97765 303.97765 66924.886 66924.886 608.24125 608.24125 32000 -13140.132 -13140.132 -13302.006 -13302.006 313.15765 313.15765 66968.715 66968.715 389.29838 389.29838 Loop time of 31.7104 on 1 procs for 1000 steps with 4000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.535 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.084 | 31.084 | 31.084 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1738 | 0.1738 | 0.1738 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41095 | 0.41095 | 0.41095 | 0.0 | 1.30 Other | | 0.04156 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590274 ave 590274 max 590274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590274 Ave neighs/atom = 147.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.454663271278, Press = 0.391069371293197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13140.132 -13140.132 -13302.006 -13302.006 313.15765 313.15765 66968.715 66968.715 389.29838 389.29838 33000 -13145.931 -13145.931 -13306.547 -13306.547 310.72413 310.72413 66935.634 66935.634 296.11542 296.11542 Loop time of 31.6706 on 1 procs for 1000 steps with 4000 atoms Performance: 2.728 ns/day, 8.797 hours/ns, 31.575 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.104 | 31.104 | 31.104 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13368 | 0.13368 | 0.13368 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33363 | 0.33363 | 0.33363 | 0.0 | 1.05 Other | | 0.09974 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590260 ave 590260 max 590260 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590260 Ave neighs/atom = 147.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.432897081468, Press = 0.622445367921134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13145.931 -13145.931 -13306.547 -13306.547 310.72413 310.72413 66935.634 66935.634 296.11542 296.11542 34000 -13139.184 -13139.184 -13298.698 -13298.698 308.58915 308.58915 67007.038 67007.038 114.62496 114.62496 Loop time of 31.5546 on 1 procs for 1000 steps with 4000 atoms Performance: 2.738 ns/day, 8.765 hours/ns, 31.691 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.884 | 30.884 | 30.884 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078279 | 0.078279 | 0.078279 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51022 | 0.51022 | 0.51022 | 0.0 | 1.62 Other | | 0.08216 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589786 ave 589786 max 589786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589786 Ave neighs/atom = 147.446 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.395690577616, Press = 0.341863580130366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13139.184 -13139.184 -13298.698 -13298.698 308.58915 308.58915 67007.038 67007.038 114.62496 114.62496 35000 -13145.574 -13145.574 -13302.718 -13302.718 304.00629 304.00629 66936.775 66936.775 361.88737 361.88737 Loop time of 31.5483 on 1 procs for 1000 steps with 4000 atoms Performance: 2.739 ns/day, 8.763 hours/ns, 31.697 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.974 | 30.974 | 30.974 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11435 | 0.11435 | 0.11435 | 0.0 | 0.36 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.43767 | 0.43767 | 0.43767 | 0.0 | 1.39 Other | | 0.02183 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589974 ave 589974 max 589974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589974 Ave neighs/atom = 147.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.374169887613, Press = 0.157910491531618 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13145.574 -13145.574 -13302.718 -13302.718 304.00629 304.00629 66936.775 66936.775 361.88737 361.88737 36000 -13143.839 -13143.839 -13302.845 -13302.845 307.60859 307.60859 67001.094 67001.094 -171.33954 -171.33954 Loop time of 32.1424 on 1 procs for 1000 steps with 4000 atoms Performance: 2.688 ns/day, 8.928 hours/ns, 31.112 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.591 | 31.591 | 31.591 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093579 | 0.093579 | 0.093579 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.4165 | 0.4165 | 0.4165 | 0.0 | 1.30 Other | | 0.0417 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590134 ave 590134 max 590134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590134 Ave neighs/atom = 147.534 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.275542923725, Press = 0.815725891815962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13143.839 -13143.839 -13302.845 -13302.845 307.60859 307.60859 67001.094 67001.094 -171.33954 -171.33954 37000 -13141.569 -13141.569 -13304.321 -13304.321 314.8549 314.8549 66909.561 66909.561 856.01881 856.01881 Loop time of 31.6889 on 1 procs for 1000 steps with 4000 atoms Performance: 2.727 ns/day, 8.802 hours/ns, 31.557 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.122 | 31.122 | 31.122 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.36 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.41113 | 0.41113 | 0.41113 | 0.0 | 1.30 Other | | 0.04183 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589910 ave 589910 max 589910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589910 Ave neighs/atom = 147.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.263316790575, Press = 0.711078273174962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13141.569 -13141.569 -13304.321 -13304.321 314.8549 314.8549 66909.561 66909.561 856.01881 856.01881 38000 -13140.977 -13140.977 -13300.341 -13300.341 308.30144 308.30144 66929.822 66929.822 894.03154 894.03154 Loop time of 30.2183 on 1 procs for 1000 steps with 4000 atoms Performance: 2.859 ns/day, 8.394 hours/ns, 33.092 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.461 | 29.461 | 29.461 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13352 | 0.13352 | 0.13352 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.58181 | 0.58181 | 0.58181 | 0.0 | 1.93 Other | | 0.04192 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590622 ave 590622 max 590622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590622 Ave neighs/atom = 147.655 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.241881547112, Press = -0.340065231367411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13140.977 -13140.977 -13300.341 -13300.341 308.30144 308.30144 66929.822 66929.822 894.03154 894.03154 39000 -13143.079 -13143.079 -13300.772 -13300.772 305.06732 305.06732 67117.93 67117.93 -1348.4337 -1348.4337 Loop time of 31.4739 on 1 procs for 1000 steps with 4000 atoms Performance: 2.745 ns/day, 8.743 hours/ns, 31.772 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.997 | 30.997 | 30.997 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1138 | 0.1138 | 0.1138 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32112 | 0.32112 | 0.32112 | 0.0 | 1.02 Other | | 0.04164 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590294 ave 590294 max 590294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590294 Ave neighs/atom = 147.573 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.284279359978, Press = -0.457810829163489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13143.079 -13143.079 -13300.772 -13300.772 305.06732 305.06732 67117.93 67117.93 -1348.4337 -1348.4337 40000 -13139.581 -13139.581 -13301.831 -13301.831 313.88356 313.88356 67007.697 67007.697 -105.09593 -105.09593 Loop time of 30.2856 on 1 procs for 1000 steps with 4000 atoms Performance: 2.853 ns/day, 8.413 hours/ns, 33.019 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.59 | 29.59 | 29.59 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19449 | 0.19449 | 0.19449 | 0.0 | 0.64 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.46931 | 0.46931 | 0.46931 | 0.0 | 1.55 Other | | 0.03175 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588516 ave 588516 max 588516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588516 Ave neighs/atom = 147.129 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.29117281566, Press = 1.4993866608915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13139.581 -13139.581 -13301.831 -13301.831 313.88356 313.88356 67007.697 67007.697 -105.09593 -105.09593 41000 -13138.856 -13138.856 -13301.82 -13301.82 315.26536 315.26536 66983.063 66983.063 224.76053 224.76053 Loop time of 33.7718 on 1 procs for 1000 steps with 4000 atoms Performance: 2.558 ns/day, 9.381 hours/ns, 29.610 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.097 | 33.097 | 33.097 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15393 | 0.15393 | 0.15393 | 0.0 | 0.46 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.45945 | 0.45945 | 0.45945 | 0.0 | 1.36 Other | | 0.06178 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589704 ave 589704 max 589704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589704 Ave neighs/atom = 147.426 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.273929340408, Press = 0.364089138497675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13138.856 -13138.856 -13301.82 -13301.82 315.26536 315.26536 66983.063 66983.063 224.76053 224.76053 42000 -13147.637 -13147.637 -13305.058 -13305.058 304.54167 304.54167 67004.849 67004.849 -464.81286 -464.81286 Loop time of 35.6952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.420 ns/day, 9.915 hours/ns, 28.015 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.127 | 35.127 | 35.127 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13371 | 0.13371 | 0.13371 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.37226 | 0.37226 | 0.37226 | 0.0 | 1.04 Other | | 0.06195 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8192 ave 8192 max 8192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590598 ave 590598 max 590598 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590598 Ave neighs/atom = 147.649 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.218303201965, Press = 0.312042571636656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13147.637 -13147.637 -13305.058 -13305.058 304.54167 304.54167 67004.849 67004.849 -464.81286 -464.81286 43000 -13139.772 -13139.772 -13302.602 -13302.602 315.00501 315.00501 66936.311 66936.311 732.78395 732.78395 Loop time of 35.5583 on 1 procs for 1000 steps with 4000 atoms Performance: 2.430 ns/day, 9.877 hours/ns, 28.123 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.861 | 34.861 | 34.861 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17705 | 0.17705 | 0.17705 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.47842 | 0.47842 | 0.47842 | 0.0 | 1.35 Other | | 0.042 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589678 ave 589678 max 589678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589678 Ave neighs/atom = 147.419 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.185425651859, Press = 1.06588798361634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13139.772 -13139.772 -13302.602 -13302.602 315.00501 315.00501 66936.311 66936.311 732.78395 732.78395 44000 -13146.466 -13146.466 -13306.969 -13306.969 310.50382 310.50382 66959.247 66959.247 -8.8812696 -8.8812696 Loop time of 34.4085 on 1 procs for 1000 steps with 4000 atoms Performance: 2.511 ns/day, 9.558 hours/ns, 29.063 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.742 | 33.742 | 33.742 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11445 | 0.11445 | 0.11445 | 0.0 | 0.33 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.51022 | 0.51022 | 0.51022 | 0.0 | 1.48 Other | | 0.042 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590540 ave 590540 max 590540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590540 Ave neighs/atom = 147.635 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.143423757757, Press = -0.455943853851496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13146.466 -13146.466 -13306.969 -13306.969 310.50382 310.50382 66959.247 66959.247 -8.8812696 -8.8812696 45000 -13140.797 -13140.797 -13302.619 -13302.619 313.05687 313.05687 67049.597 67049.597 -616.35589 -616.35589 Loop time of 33.8234 on 1 procs for 1000 steps with 4000 atoms Performance: 2.554 ns/day, 9.395 hours/ns, 29.565 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.313 | 33.313 | 33.313 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074303 | 0.074303 | 0.074303 | 0.0 | 0.22 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37383 | 0.37383 | 0.37383 | 0.0 | 1.11 Other | | 0.062 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 589690 ave 589690 max 589690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 589690 Ave neighs/atom = 147.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.115322190853, Press = 0.994356391125125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13140.797 -13140.797 -13302.619 -13302.619 313.05687 313.05687 67049.597 67049.597 -616.35589 -616.35589 46000 -13144.429 -13144.429 -13304.927 -13304.927 310.49356 310.49356 66910.97 66910.97 648.30852 648.30852 Loop time of 35.2982 on 1 procs for 1000 steps with 4000 atoms Performance: 2.448 ns/day, 9.805 hours/ns, 28.330 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.731 | 34.731 | 34.731 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093508 | 0.093508 | 0.093508 | 0.0 | 0.26 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.41196 | 0.41196 | 0.41196 | 0.0 | 1.17 Other | | 0.06163 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 588840 ave 588840 max 588840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 588840 Ave neighs/atom = 147.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.095218357413, Press = 0.669286702498091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13144.429 -13144.429 -13304.927 -13304.927 310.49356 310.49356 66910.97 66910.97 648.30852 648.30852 47000 -13141.427 -13141.427 -13301.496 -13301.496 309.66395 309.66395 66958.568 66958.568 469.15497 469.15497 Loop time of 34.7262 on 1 procs for 1000 steps with 4000 atoms Performance: 2.488 ns/day, 9.646 hours/ns, 28.797 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.168 | 34.168 | 34.168 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094038 | 0.094038 | 0.094038 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.44291 | 0.44291 | 0.44291 | 0.0 | 1.28 Other | | 0.0217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590852 ave 590852 max 590852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590852 Ave neighs/atom = 147.713 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.070882074591, Press = -0.272703696244875 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.862 | 5.862 | 5.862 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13141.427 -13141.427 -13301.496 -13301.496 309.66395 309.66395 66958.568 66958.568 469.15497 469.15497 48000 -13147.967 -13147.967 -13303.87 -13303.87 301.60481 301.60481 66974.371 66974.371 -103.88336 -103.88336 Loop time of 34.7371 on 1 procs for 1000 steps with 4000 atoms Performance: 2.487 ns/day, 9.649 hours/ns, 28.788 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.237 | 34.237 | 34.237 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1136 | 0.1136 | 0.1136 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34486 | 0.34486 | 0.34486 | 0.0 | 0.99 Other | | 0.04159 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590444 ave 590444 max 590444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590444 Ave neighs/atom = 147.611 Neighbor list builds = 0 Dangerous builds = 0 if "${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 66981.3176378862 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0