# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.56523135304451*${_u_distance} variable latticeconst_converted equal 3.56523135304451*1 lattice diamond ${latticeconst_converted} lattice diamond 3.56523135304451 Lattice spacing in x,y,z = 3.56523 3.56523 3.56523 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (35.6523 35.6523 35.6523) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.0207961 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 # specify which KIM Model to use pair_style lcbop pair_coeff * * ./SM_469631949122_000-files/b'C.lcbop' C Reading potential file ./SM_469631949122_000-files/b'C.lcbop' with DATE: 2012-05-22 mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 45317.2086511454 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*1*${_u_distance}) variable V0_metal equal 45317.2086511454/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45317.2086511454*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45317.2086511454 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.6 ghost atom cutoff = 8.6 binsize = 4.3, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair lcbop, perpetual attributes: full, newton on, ghost pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58481.722 -58481.722 -58805.504 -58805.504 313.15 313.15 45317.209 45317.209 7631.9483 7631.9483 1000 -58147.352 -58147.352 -58475.35 -58475.35 317.22747 317.22747 45624.543 45624.543 -3494.6651 -3494.6651 Loop time of 226.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.382 ns/day, 62.861 hours/ns, 4.419 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 225.15 | 225.15 | 225.15 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24429 | 0.24429 | 0.24429 | 0.0 | 0.11 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.86995 | 0.86995 | 0.86995 | 0.0 | 0.38 Other | | 0.03909 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 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: 3.712e+06 ave 3.712e+06 max 3.712e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3712000 Ave neighs/atom = 464 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58147.352 -58147.352 -58475.35 -58475.35 317.22747 317.22747 45624.543 45624.543 -3494.6651 -3494.6651 2000 -58172.94 -58172.94 -58497.394 -58497.394 313.80006 313.80006 45565.23 45565.23 1064.9692 1064.9692 Loop time of 240.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.722 hours/ns, 4.163 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.12 | 239.12 | 239.12 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28462 | 0.28462 | 0.28462 | 0.0 | 0.12 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.7068 | 0.7068 | 0.7068 | 0.0 | 0.29 Other | | 0.08997 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70549e+06 ave 3.70549e+06 max 3.70549e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705486 Ave neighs/atom = 463.186 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58172.94 -58172.94 -58497.394 -58497.394 313.80006 313.80006 45565.23 45565.23 1064.9692 1064.9692 3000 -58168.364 -58168.364 -58493.42 -58493.42 314.38246 314.38246 45577.274 45577.274 -30.524795 -30.524795 Loop time of 239.984 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.662 hours/ns, 4.167 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.01 | 239.01 | 239.01 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18433 | 0.18433 | 0.18433 | 0.0 | 0.08 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.66988 | 0.66988 | 0.66988 | 0.0 | 0.28 Other | | 0.1191 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70698e+06 ave 3.70698e+06 max 3.70698e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706982 Ave neighs/atom = 463.373 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58168.364 -58168.364 -58493.42 -58493.42 314.38246 314.38246 45577.274 45577.274 -30.524795 -30.524795 4000 -58161.682 -58161.682 -58489.442 -58489.442 316.99708 316.99708 45587.798 45587.798 -611.78007 -611.78007 Loop time of 239.921 on 1 procs for 1000 steps with 8000 atoms Performance: 0.360 ns/day, 66.645 hours/ns, 4.168 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 238.61 | 238.61 | 238.61 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24471 | 0.24471 | 0.24471 | 0.0 | 0.10 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.92029 | 0.92029 | 0.92029 | 0.0 | 0.38 Other | | 0.1498 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70671e+06 ave 3.70671e+06 max 3.70671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706712 Ave neighs/atom = 463.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58161.682 -58161.682 -58489.442 -58489.442 316.99708 316.99708 45587.798 45587.798 -611.78007 -611.78007 5000 -58173.606 -58173.606 -58489.258 -58489.258 305.28693 305.28693 45563.196 45563.196 1387.4866 1387.4866 Loop time of 240.553 on 1 procs for 1000 steps with 8000 atoms Performance: 0.359 ns/day, 66.820 hours/ns, 4.157 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 239.31 | 239.31 | 239.31 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38679 | 0.38679 | 0.38679 | 0.0 | 0.16 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.78733 | 0.78733 | 0.78733 | 0.0 | 0.33 Other | | 0.06931 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70612e+06 ave 3.70612e+06 max 3.70612e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706124 Ave neighs/atom = 463.265 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 310.240071306651, Press = -504.15552317127 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58173.606 -58173.606 -58489.258 -58489.258 305.28693 305.28693 45563.196 45563.196 1387.4866 1387.4866 6000 -58161.745 -58161.745 -58486.986 -58486.986 314.56107 314.56107 45614.31 45614.31 -3181.7964 -3181.7964 Loop time of 238.215 on 1 procs for 1000 steps with 8000 atoms Performance: 0.363 ns/day, 66.171 hours/ns, 4.198 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.1 | 237.1 | 237.1 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26569 | 0.26569 | 0.26569 | 0.0 | 0.11 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.73824 | 0.73824 | 0.73824 | 0.0 | 0.31 Other | | 0.1157 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70675e+06 ave 3.70675e+06 max 3.70675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706752 Ave neighs/atom = 463.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.045428438909, Press = -29.1833631905269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58161.745 -58161.745 -58486.986 -58486.986 314.56107 314.56107 45614.31 45614.31 -3181.7964 -3181.7964 7000 -58168.96 -58168.96 -58491.925 -58491.925 312.36063 312.36063 45540.468 45540.468 3689.8352 3689.8352 Loop time of 265.325 on 1 procs for 1000 steps with 8000 atoms Performance: 0.326 ns/day, 73.701 hours/ns, 3.769 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 264.03 | 264.03 | 264.03 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37528 | 0.37528 | 0.37528 | 0.0 | 0.14 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.88082 | 0.88082 | 0.88082 | 0.0 | 0.33 Other | | 0.0398 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70565e+06 ave 3.70565e+06 max 3.70565e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705652 Ave neighs/atom = 463.207 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884792321113, Press = 8.34098747324369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58168.96 -58168.96 -58491.925 -58491.925 312.36063 312.36063 45540.468 45540.468 3689.8352 3689.8352 8000 -58168.377 -58168.377 -58484.391 -58484.391 305.63691 305.63691 45601.218 45601.218 -2016.3513 -2016.3513 Loop time of 270.76 on 1 procs for 1000 steps with 8000 atoms Performance: 0.319 ns/day, 75.211 hours/ns, 3.693 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 269.28 | 269.28 | 269.28 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32656 | 0.32656 | 0.32656 | 0.0 | 0.12 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0307 | 1.0307 | 1.0307 | 0.0 | 0.38 Other | | 0.1201 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70721e+06 ave 3.70721e+06 max 3.70721e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707210 Ave neighs/atom = 463.401 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.127923221667, Press = -31.9629432733418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58168.377 -58168.377 -58484.391 -58484.391 305.63691 305.63691 45601.218 45601.218 -2016.3513 -2016.3513 9000 -58163.614 -58163.614 -58486.411 -58486.411 312.197 312.197 45578.58 45578.58 360.08812 360.08812 Loop time of 268.342 on 1 procs for 1000 steps with 8000 atoms Performance: 0.322 ns/day, 74.539 hours/ns, 3.727 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.84 | 266.84 | 266.84 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40619 | 0.40619 | 0.40619 | 0.0 | 0.15 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.90325 | 0.90325 | 0.90325 | 0.0 | 0.34 Other | | 0.1903 | | | 0.07 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70601e+06 ave 3.70601e+06 max 3.70601e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706008 Ave neighs/atom = 463.251 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.043795439432, Press = 1.95820351936104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58163.614 -58163.614 -58486.411 -58486.411 312.197 312.197 45578.58 45578.58 360.08812 360.08812 10000 -58171.106 -58171.106 -58490.763 -58490.763 309.16055 309.16055 45576.989 45576.989 83.16447 83.16447 Loop time of 272.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.317 ns/day, 75.667 hours/ns, 3.671 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.15 | 271.15 | 271.15 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35574 | 0.35574 | 0.35574 | 0.0 | 0.13 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.79077 | 0.79077 | 0.79077 | 0.0 | 0.29 Other | | 0.09954 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70684e+06 ave 3.70684e+06 max 3.70684e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706840 Ave neighs/atom = 463.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019925864118, Press = -10.856868623467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58171.106 -58171.106 -58490.763 -58490.763 309.16055 309.16055 45576.989 45576.989 83.16447 83.16447 11000 -58171.018 -58171.018 -58493.531 -58493.531 311.92313 311.92313 45585.375 45585.375 -715.58264 -715.58264 Loop time of 267.721 on 1 procs for 1000 steps with 8000 atoms Performance: 0.323 ns/day, 74.367 hours/ns, 3.735 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.46 | 266.46 | 266.46 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2558 | 0.2558 | 0.2558 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.86107 | 0.86107 | 0.86107 | 0.0 | 0.32 Other | | 0.1404 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70668e+06 ave 3.70668e+06 max 3.70668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706676 Ave neighs/atom = 463.334 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.948700133056, Press = -2.07261905523268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58171.018 -58171.018 -58493.531 -58493.531 311.92313 311.92313 45585.375 45585.375 -715.58264 -715.58264 12000 -58164.716 -58164.716 -58491.421 -58491.421 315.97698 315.97698 45562.248 45562.248 1711.1519 1711.1519 Loop time of 270.154 on 1 procs for 1000 steps with 8000 atoms Performance: 0.320 ns/day, 75.043 hours/ns, 3.702 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.72 | 268.72 | 268.72 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2862 | 0.2862 | 0.2862 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.93967 | 0.93967 | 0.93967 | 0.0 | 0.35 Other | | 0.2061 | | | 0.08 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70663e+06 ave 3.70663e+06 max 3.70663e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706634 Ave neighs/atom = 463.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.775217556997, Press = -8.73020132397423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58164.716 -58164.716 -58491.421 -58491.421 315.97698 315.97698 45562.248 45562.248 1711.1519 1711.1519 13000 -58168.991 -58168.991 -58496.352 -58496.352 316.61174 316.61174 45615.667 45615.667 -3638.7639 -3638.7639 Loop time of 268.475 on 1 procs for 1000 steps with 8000 atoms Performance: 0.322 ns/day, 74.576 hours/ns, 3.725 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 266.94 | 266.94 | 266.94 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36619 | 0.36619 | 0.36619 | 0.0 | 0.14 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.0662 | 1.0662 | 1.0662 | 0.0 | 0.40 Other | | 0.09983 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70711e+06 ave 3.70711e+06 max 3.70711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707108 Ave neighs/atom = 463.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.70755415211, Press = -4.31780191944827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58168.991 -58168.991 -58496.352 -58496.352 316.61174 316.61174 45615.667 45615.667 -3638.7639 -3638.7639 14000 -58169.324 -58169.324 -58489.652 -58489.652 309.80954 309.80954 45545.036 45545.036 3157.0939 3157.0939 Loop time of 273.572 on 1 procs for 1000 steps with 8000 atoms Performance: 0.316 ns/day, 75.992 hours/ns, 3.655 timesteps/s 35.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.35 | 272.35 | 272.35 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2859 | 0.2859 | 0.2859 | 0.0 | 0.10 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.85907 | 0.85907 | 0.85907 | 0.0 | 0.31 Other | | 0.07948 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70624e+06 ave 3.70624e+06 max 3.70624e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706236 Ave neighs/atom = 463.279 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.850463362127, Press = 0.815936411202429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58169.324 -58169.324 -58489.652 -58489.652 309.80954 309.80954 45545.036 45545.036 3157.0939 3157.0939 15000 -58162.841 -58162.841 -58487.023 -58487.023 313.53682 313.53682 45601.641 45601.641 -1886.598 -1886.598 Loop time of 271.44 on 1 procs for 1000 steps with 8000 atoms Performance: 0.318 ns/day, 75.400 hours/ns, 3.684 timesteps/s 35.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 270.2 | 270.2 | 270.2 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24537 | 0.24537 | 0.24537 | 0.0 | 0.09 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.90986 | 0.90986 | 0.90986 | 0.0 | 0.34 Other | | 0.07955 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70706e+06 ave 3.70706e+06 max 3.70706e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707062 Ave neighs/atom = 463.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.026364301843, Press = -9.45834614890317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58162.841 -58162.841 -58487.023 -58487.023 313.53682 313.53682 45601.641 45601.641 -1886.598 -1886.598 16000 -58163.651 -58163.651 -58488.96 -58488.96 314.62608 314.62608 45574.046 45574.046 750.71885 750.71885 Loop time of 264.365 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.435 hours/ns, 3.783 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.1 | 263.1 | 263.1 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41425 | 0.41425 | 0.41425 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.76924 | 0.76924 | 0.76924 | 0.0 | 0.29 Other | | 0.07996 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70588e+06 ave 3.70588e+06 max 3.70588e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705880 Ave neighs/atom = 463.235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.092938995566, Press = 2.86118312969584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58163.651 -58163.651 -58488.96 -58488.96 314.62608 314.62608 45574.046 45574.046 750.71885 750.71885 17000 -58168.593 -58168.593 -58490.458 -58490.458 311.29627 311.29627 45574.213 45574.213 465.17078 465.17078 Loop time of 274.214 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.171 hours/ns, 3.647 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.18 | 273.18 | 273.18 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24492 | 0.24492 | 0.24492 | 0.0 | 0.09 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.66816 | 0.66816 | 0.66816 | 0.0 | 0.24 Other | | 0.1195 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7069e+06 ave 3.7069e+06 max 3.7069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706898 Ave neighs/atom = 463.362 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.081487225043, Press = -6.870073529008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58168.593 -58168.593 -58490.458 -58490.458 311.29627 311.29627 45574.213 45574.213 465.17078 465.17078 18000 -58170.992 -58170.992 -58493.906 -58493.906 312.31019 312.31019 45588.719 45588.719 -1001.765 -1001.765 Loop time of 257.302 on 1 procs for 1000 steps with 8000 atoms Performance: 0.336 ns/day, 71.473 hours/ns, 3.886 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.02 | 256.02 | 256.02 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30608 | 0.30608 | 0.30608 | 0.0 | 0.12 Output | 0.00030279 | 0.00030279 | 0.00030279 | 0.0 | 0.00 Modify | 0.89704 | 0.89704 | 0.89704 | 0.0 | 0.35 Other | | 0.07972 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70676e+06 ave 3.70676e+06 max 3.70676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706756 Ave neighs/atom = 463.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.0363101767, Press = -0.463374312591582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58170.992 -58170.992 -58493.906 -58493.906 312.31019 312.31019 45588.719 45588.719 -1001.765 -1001.765 19000 -58165.009 -58165.009 -58490.646 -58490.646 314.94366 314.94366 45570.856 45570.856 962.58058 962.58058 Loop time of 259.586 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.107 hours/ns, 3.852 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.47 | 258.47 | 258.47 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24536 | 0.24536 | 0.24536 | 0.0 | 0.09 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.80614 | 0.80614 | 0.80614 | 0.0 | 0.31 Other | | 0.05922 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70655e+06 ave 3.70655e+06 max 3.70655e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706548 Ave neighs/atom = 463.318 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943494571617, Press = -2.67181939353975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58165.009 -58165.009 -58490.646 -58490.646 314.94366 314.94366 45570.856 45570.856 962.58058 962.58058 20000 -58166.976 -58166.976 -58493.351 -58493.351 315.65845 315.65845 45588.004 45588.004 -967.57731 -967.57731 Loop time of 250.339 on 1 procs for 1000 steps with 8000 atoms Performance: 0.345 ns/day, 69.539 hours/ns, 3.995 timesteps/s 38.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 249.16 | 249.16 | 249.16 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28658 | 0.28658 | 0.28658 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.75721 | 0.75721 | 0.75721 | 0.0 | 0.30 Other | | 0.1341 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70713e+06 ave 3.70713e+06 max 3.70713e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707128 Ave neighs/atom = 463.391 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.918188462138, Press = -2.84590893714905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58166.976 -58166.976 -58493.351 -58493.351 315.65845 315.65845 45588.004 45588.004 -967.57731 -967.57731 21000 -58168.275 -58168.275 -58491.637 -58491.637 312.74441 312.74441 45567.864 45567.864 1129.7084 1129.7084 Loop time of 259.492 on 1 procs for 1000 steps with 8000 atoms Performance: 0.333 ns/day, 72.081 hours/ns, 3.854 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.45 | 258.45 | 258.45 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27896 | 0.27896 | 0.27896 | 0.0 | 0.11 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.63855 | 0.63855 | 0.63855 | 0.0 | 0.25 Other | | 0.1207 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70672e+06 ave 3.70672e+06 max 3.70672e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706716 Ave neighs/atom = 463.339 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.999070005095, Press = -0.467058454061369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58168.275 -58168.275 -58491.637 -58491.637 312.74441 312.74441 45567.864 45567.864 1129.7084 1129.7084 22000 -58158.646 -58158.646 -58487.975 -58487.975 318.51481 318.51481 45593.408 45593.408 -975.84187 -975.84187 Loop time of 289.875 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.521 hours/ns, 3.450 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.44 | 288.44 | 288.44 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18815 | 0.18815 | 0.18815 | 0.0 | 0.06 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 1.1219 | 1.1219 | 1.1219 | 0.0 | 0.39 Other | | 0.1207 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70702e+06 ave 3.70702e+06 max 3.70702e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707022 Ave neighs/atom = 463.378 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.083174821201, Press = -7.00756032194871 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58158.646 -58158.646 -58487.975 -58487.975 318.51481 318.51481 45593.408 45593.408 -975.84187 -975.84187 23000 -58166.577 -58166.577 -58491.282 -58491.282 314.04323 314.04323 45590.873 45590.873 -1183.4268 -1183.4268 Loop time of 290.407 on 1 procs for 1000 steps with 8000 atoms Performance: 0.298 ns/day, 80.669 hours/ns, 3.443 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.87 | 288.87 | 288.87 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.48777 | 0.48777 | 0.48777 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.90764 | 0.90764 | 0.90764 | 0.0 | 0.31 Other | | 0.1409 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70652e+06 ave 3.70652e+06 max 3.70652e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706524 Ave neighs/atom = 463.315 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.10119947018, Press = 3.15785983757843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58166.577 -58166.577 -58491.282 -58491.282 314.04323 314.04323 45590.873 45590.873 -1183.4268 -1183.4268 24000 -58169.83 -58169.83 -58492.616 -58492.616 312.1866 312.1866 45554.966 45554.966 2266.0787 2266.0787 Loop time of 290.565 on 1 procs for 1000 steps with 8000 atoms Performance: 0.297 ns/day, 80.713 hours/ns, 3.442 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 288.93 | 288.93 | 288.93 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30802 | 0.30802 | 0.30802 | 0.0 | 0.11 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.1511 | 1.1511 | 1.1511 | 0.0 | 0.40 Other | | 0.1808 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7062e+06 ave 3.7062e+06 max 3.7062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706200 Ave neighs/atom = 463.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.138600274214, Press = -4.28290547119607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58169.83 -58169.83 -58492.616 -58492.616 312.1866 312.1866 45554.966 45554.966 2266.0787 2266.0787 25000 -58165.94 -58165.94 -58491.305 -58491.305 314.68128 314.68128 45594.466 45594.466 -1450.4352 -1450.4352 Loop time of 289.175 on 1 procs for 1000 steps with 8000 atoms Performance: 0.299 ns/day, 80.326 hours/ns, 3.458 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.77 | 287.77 | 287.77 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2883 | 0.2883 | 0.2883 | 0.0 | 0.10 Output | 0.020103 | 0.020103 | 0.020103 | 0.0 | 0.01 Modify | 0.94094 | 0.94094 | 0.94094 | 0.0 | 0.33 Other | | 0.1607 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70707e+06 ave 3.70707e+06 max 3.70707e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707066 Ave neighs/atom = 463.383 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.154059219708, Press = -1.1861034844238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58165.94 -58165.94 -58491.305 -58491.305 314.68128 314.68128 45594.466 45594.466 -1450.4352 -1450.4352 26000 -58165.408 -58165.408 -58491.843 -58491.843 315.71577 315.71577 45571.779 45571.779 850.75213 850.75213 Loop time of 282.016 on 1 procs for 1000 steps with 8000 atoms Performance: 0.306 ns/day, 78.338 hours/ns, 3.546 timesteps/s 34.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.77 | 280.77 | 280.77 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24777 | 0.24777 | 0.24777 | 0.0 | 0.09 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.87266 | 0.87266 | 0.87266 | 0.0 | 0.31 Other | | 0.1209 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70629e+06 ave 3.70629e+06 max 3.70629e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706286 Ave neighs/atom = 463.286 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.20426614161, Press = -1.53323574312196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58165.408 -58165.408 -58491.843 -58491.843 315.71577 315.71577 45571.779 45571.779 850.75213 850.75213 27000 -58167.785 -58167.785 -58491.117 -58491.117 312.71502 312.71502 45582.75 45582.75 -270.75592 -270.75592 Loop time of 280.649 on 1 procs for 1000 steps with 8000 atoms Performance: 0.308 ns/day, 77.958 hours/ns, 3.563 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.38 | 279.38 | 279.38 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28766 | 0.28766 | 0.28766 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.92124 | 0.92124 | 0.92124 | 0.0 | 0.33 Other | | 0.06041 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70676e+06 ave 3.70676e+06 max 3.70676e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706758 Ave neighs/atom = 463.345 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.180858662492, Press = -2.2510865516775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58167.785 -58167.785 -58491.117 -58491.117 312.71502 312.71502 45582.75 45582.75 -270.75592 -270.75592 28000 -58168.166 -58168.166 -58492.405 -58492.405 313.59194 313.59194 45581.743 45581.743 -216.35004 -216.35004 Loop time of 278.559 on 1 procs for 1000 steps with 8000 atoms Performance: 0.310 ns/day, 77.377 hours/ns, 3.590 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.23 | 277.23 | 277.23 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29782 | 0.29782 | 0.29782 | 0.0 | 0.11 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.95065 | 0.95065 | 0.95065 | 0.0 | 0.34 Other | | 0.08021 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7068e+06 ave 3.7068e+06 max 3.7068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706802 Ave neighs/atom = 463.35 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.180395550493, Press = -1.45110810700515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58168.166 -58168.166 -58492.405 -58492.405 313.59194 313.59194 45581.743 45581.743 -216.35004 -216.35004 29000 -58159.788 -58159.788 -58487.705 -58487.705 317.14874 317.14874 45579.212 45579.212 361.15647 361.15647 Loop time of 278.177 on 1 procs for 1000 steps with 8000 atoms Performance: 0.311 ns/day, 77.271 hours/ns, 3.595 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 276.62 | 276.62 | 276.62 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50856 | 0.50856 | 0.50856 | 0.0 | 0.18 Output | 7.5102e-05 | 7.5102e-05 | 7.5102e-05 | 0.0 | 0.00 Modify | 0.89855 | 0.89855 | 0.89855 | 0.0 | 0.32 Other | | 0.1505 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70675e+06 ave 3.70675e+06 max 3.70675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706750 Ave neighs/atom = 463.344 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.213095120388, Press = -1.452191403273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58159.788 -58159.788 -58487.705 -58487.705 317.14874 317.14874 45579.212 45579.212 361.15647 361.15647 30000 -58168.115 -58168.115 -58495.21 -58495.21 316.35461 316.35461 45582.691 45582.691 -572.53163 -572.53163 Loop time of 274.108 on 1 procs for 1000 steps with 8000 atoms Performance: 0.315 ns/day, 76.141 hours/ns, 3.648 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 272.51 | 272.51 | 272.51 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3625 | 0.3625 | 0.3625 | 0.0 | 0.13 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 1.1491 | 1.1491 | 1.1491 | 0.0 | 0.42 Other | | 0.0816 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70668e+06 ave 3.70668e+06 max 3.70668e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706680 Ave neighs/atom = 463.335 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.228202307527, Press = -2.31102218485515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58168.115 -58168.115 -58495.21 -58495.21 316.35461 316.35461 45582.691 45582.691 -572.53163 -572.53163 31000 -58160.55 -58160.55 -58486.653 -58486.653 315.39554 315.39554 45586.3 45586.3 -514.03917 -514.03917 Loop time of 264.317 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.421 hours/ns, 3.783 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.12 | 263.12 | 263.12 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34743 | 0.34743 | 0.34743 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.74859 | 0.74859 | 0.74859 | 0.0 | 0.28 Other | | 0.1004 | | | 0.04 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70688e+06 ave 3.70688e+06 max 3.70688e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706876 Ave neighs/atom = 463.36 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.282341092613, Press = -0.224079724846159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58160.55 -58160.55 -58486.653 -58486.653 315.39554 315.39554 45586.3 45586.3 -514.03917 -514.03917 32000 -58165.321 -58165.321 -58488.694 -58488.694 312.75385 312.75385 45563.702 45563.702 1570.8917 1570.8917 Loop time of 260.562 on 1 procs for 1000 steps with 8000 atoms Performance: 0.332 ns/day, 72.378 hours/ns, 3.838 timesteps/s 36.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.88 | 258.88 | 258.88 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51804 | 0.51804 | 0.51804 | 0.0 | 0.20 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 1.0279 | 1.0279 | 1.0279 | 0.0 | 0.39 Other | | 0.1406 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70637e+06 ave 3.70637e+06 max 3.70637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706370 Ave neighs/atom = 463.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.273315869123, Press = -2.91502781044319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58165.321 -58165.321 -58488.694 -58488.694 312.75385 312.75385 45563.702 45563.702 1570.8917 1570.8917 33000 -58168.357 -58168.357 -58489.456 -58489.456 310.55532 310.55532 45610.229 45610.229 -2835.5725 -2835.5725 Loop time of 262.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.330 ns/day, 72.811 hours/ns, 3.815 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 260.83 | 260.83 | 260.83 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2259 | 0.2259 | 0.2259 | 0.0 | 0.09 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.97559 | 0.97559 | 0.97559 | 0.0 | 0.37 Other | | 0.09 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7066e+06 ave 3.7066e+06 max 3.7066e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706600 Ave neighs/atom = 463.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.314103057622, Press = -0.71246782570802 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58168.357 -58168.357 -58489.456 -58489.456 310.55532 310.55532 45610.229 45610.229 -2835.5725 -2835.5725 34000 -58162.032 -58162.032 -58487.775 -58487.775 315.04643 315.04643 45539.466 45539.466 3976.7496 3976.7496 Loop time of 259.054 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.959 hours/ns, 3.860 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.84 | 257.84 | 257.84 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24708 | 0.24708 | 0.24708 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.89064 | 0.89064 | 0.89064 | 0.0 | 0.34 Other | | 0.07989 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70602e+06 ave 3.70602e+06 max 3.70602e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706016 Ave neighs/atom = 463.252 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.338524365419, Press = -0.692239527972345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58162.032 -58162.032 -58487.775 -58487.775 315.04643 315.04643 45539.466 45539.466 3976.7496 3976.7496 35000 -58166.635 -58166.635 -58490.255 -58490.255 312.99314 312.99314 45609.586 45609.586 -2676.8947 -2676.8947 Loop time of 257.783 on 1 procs for 1000 steps with 8000 atoms Performance: 0.335 ns/day, 71.606 hours/ns, 3.879 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.65 | 256.65 | 256.65 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31713 | 0.31713 | 0.31713 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.76071 | 0.76071 | 0.76071 | 0.0 | 0.30 Other | | 0.06015 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7073e+06 ave 3.7073e+06 max 3.7073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707298 Ave neighs/atom = 463.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.328467966102, Press = -2.80182920527832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58166.635 -58166.635 -58490.255 -58490.255 312.99314 312.99314 45609.586 45609.586 -2676.8947 -2676.8947 36000 -58173.499 -58173.499 -58494.608 -58494.608 310.56531 310.56531 45569.085 45569.085 780.55717 780.55717 Loop time of 253.562 on 1 procs for 1000 steps with 8000 atoms Performance: 0.341 ns/day, 70.434 hours/ns, 3.944 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.31 | 252.31 | 252.31 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34083 | 0.34083 | 0.34083 | 0.0 | 0.13 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.83078 | 0.83078 | 0.83078 | 0.0 | 0.33 Other | | 0.08054 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70637e+06 ave 3.70637e+06 max 3.70637e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706366 Ave neighs/atom = 463.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.306665804009, Press = -0.217785947708518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58173.499 -58173.499 -58494.608 -58494.608 310.56531 310.56531 45569.085 45569.085 780.55717 780.55717 37000 -58166.571 -58166.571 -58489.695 -58489.695 312.51409 312.51409 45580.806 45580.806 -97.918079 -97.918079 Loop time of 258.423 on 1 procs for 1000 steps with 8000 atoms Performance: 0.334 ns/day, 71.784 hours/ns, 3.870 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.24 | 257.24 | 257.24 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32737 | 0.32737 | 0.32737 | 0.0 | 0.13 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.70057 | 0.70057 | 0.70057 | 0.0 | 0.27 Other | | 0.1501 | | | 0.06 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70711e+06 ave 3.70711e+06 max 3.70711e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707112 Ave neighs/atom = 463.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.250665616996, Press = -2.19124753019286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58166.571 -58166.571 -58489.695 -58489.695 312.51409 312.51409 45580.806 45580.806 -97.918079 -97.918079 38000 -58171.66 -58171.66 -58494.226 -58494.226 311.97463 311.97463 45584.954 45584.954 -856.14285 -856.14285 Loop time of 263.032 on 1 procs for 1000 steps with 8000 atoms Performance: 0.328 ns/day, 73.064 hours/ns, 3.802 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.47 | 261.47 | 261.47 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3266 | 0.3266 | 0.3266 | 0.0 | 0.12 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 1.1101 | 1.1101 | 1.1101 | 0.0 | 0.42 Other | | 0.1204 | | | 0.05 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70675e+06 ave 3.70675e+06 max 3.70675e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706746 Ave neighs/atom = 463.343 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.240909043643, Press = -0.406684317084822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58171.66 -58171.66 -58494.226 -58494.226 311.97463 311.97463 45584.954 45584.954 -856.14285 -856.14285 39000 -58166.285 -58166.285 -58489.586 -58489.586 312.68543 312.68543 45544.315 45544.315 3448.0935 3448.0935 Loop time of 255.556 on 1 procs for 1000 steps with 8000 atoms Performance: 0.338 ns/day, 70.988 hours/ns, 3.913 timesteps/s 37.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.35 | 254.35 | 254.35 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26656 | 0.26656 | 0.26656 | 0.0 | 0.10 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.88291 | 0.88291 | 0.88291 | 0.0 | 0.35 Other | | 0.05989 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7068e+06 ave 3.7068e+06 max 3.7068e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3706796 Ave neighs/atom = 463.349 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.247510433549, Press = -2.34862198158337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58166.285 -58166.285 -58489.586 -58489.586 312.68543 312.68543 45544.315 45544.315 3448.0935 3448.0935 40000 -58170.383 -58170.383 -58492.129 -58492.129 311.18039 311.18039 45626.862 45626.862 -4566.2219 -4566.2219 Loop time of 247.426 on 1 procs for 1000 steps with 8000 atoms Performance: 0.349 ns/day, 68.730 hours/ns, 4.042 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 246.4 | 246.4 | 246.4 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26616 | 0.26616 | 0.26616 | 0.0 | 0.11 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.71941 | 0.71941 | 0.71941 | 0.0 | 0.29 Other | | 0.03983 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.7073e+06 ave 3.7073e+06 max 3.7073e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3707296 Ave neighs/atom = 463.412 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.226445618476, Press = -1.17158608392131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58170.383 -58170.383 -58492.129 -58492.129 311.18039 311.18039 45626.862 45626.862 -4566.2219 -4566.2219 41000 -58168.12 -58168.12 -58494.144 -58494.144 315.31832 315.31832 45549.673 45549.673 2705.7752 2705.7752 Loop time of 238.805 on 1 procs for 1000 steps with 8000 atoms Performance: 0.362 ns/day, 66.335 hours/ns, 4.188 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 237.62 | 237.62 | 237.62 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28684 | 0.28684 | 0.28684 | 0.0 | 0.12 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.86231 | 0.86231 | 0.86231 | 0.0 | 0.36 Other | | 0.03977 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17695 ave 17695 max 17695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.70595e+06 ave 3.70595e+06 max 3.70595e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3705954 Ave neighs/atom = 463.244 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45579.6339625639 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0