# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.090069212019444*${_u_distance} variable latticeconst_converted equal 4.090069212019444*1 lattice fcc ${latticeconst_converted} lattice fcc 4.09006921201944 Lattice spacing in x,y,z = 4.09007 4.09007 4.09007 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (40.9007 40.9007 40.9007) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000486851 secs variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_WuTrinkle_2009_CuAg__MO_270337113239_005 pair_coeff * * Ag mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 68421.4024155245 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68421.4024155245/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 68421.4024155245/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 68421.4024155245/(1*1*${_u_distance}) variable V0_metal equal 68421.4024155245/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 68421.4024155245*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 68421.4024155245 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 7.998 ghost atom cutoff = 7.998 binsize = 3.999, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.998 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11227.779 -11227.779 -11399.988 -11399.988 333.15 333.15 68421.402 68421.402 2688.3222 2688.3222 1000 -11049.297 -11049.297 -11224.777 -11224.777 339.47833 339.47833 69874.168 69874.168 -181.45316 -181.45316 Loop time of 25.1397 on 1 procs for 1000 steps with 4000 atoms Performance: 3.437 ns/day, 6.983 hours/ns, 39.778 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.368 | 24.368 | 24.368 | 0.0 | 96.93 Neigh | 0.03508 | 0.03508 | 0.03508 | 0.0 | 0.14 Comm | 0.068742 | 0.068742 | 0.068742 | 0.0 | 0.27 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.60844 | 0.60844 | 0.60844 | 0.0 | 2.42 Other | | 0.05974 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 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: 533284 ave 533284 max 533284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533284 Ave neighs/atom = 133.321 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11049.297 -11049.297 -11224.777 -11224.777 339.47833 339.47833 69874.168 69874.168 -181.45316 -181.45316 2000 -11065.478 -11065.478 -11234.583 -11234.583 327.14528 327.14528 69799.187 69799.187 -202.45874 -202.45874 Loop time of 27.4012 on 1 procs for 1000 steps with 4000 atoms Performance: 3.153 ns/day, 7.611 hours/ns, 36.495 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.745 | 26.745 | 26.745 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17896 | 0.17896 | 0.17896 | 0.0 | 0.65 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.43727 | 0.43727 | 0.43727 | 0.0 | 1.60 Other | | 0.04013 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533484 ave 533484 max 533484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533484 Ave neighs/atom = 133.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11065.478 -11065.478 -11234.583 -11234.583 327.14528 327.14528 69799.187 69799.187 -202.45874 -202.45874 3000 -11055.133 -11055.133 -11231.085 -11231.085 340.39093 340.39093 69776.424 69776.424 735.3004 735.3004 Loop time of 29.1076 on 1 procs for 1000 steps with 4000 atoms Performance: 2.968 ns/day, 8.085 hours/ns, 34.355 timesteps/s 36.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.468 | 28.468 | 28.468 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15924 | 0.15924 | 0.15924 | 0.0 | 0.55 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.43981 | 0.43981 | 0.43981 | 0.0 | 1.51 Other | | 0.04012 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534438 ave 534438 max 534438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534438 Ave neighs/atom = 133.609 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11055.133 -11055.133 -11231.085 -11231.085 340.39093 340.39093 69776.424 69776.424 735.3004 735.3004 4000 -11060.355 -11060.355 -11233.818 -11233.818 335.57524 335.57524 69803.209 69803.209 -73.384514 -73.384514 Loop time of 28.5985 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.944 hours/ns, 34.967 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.101 | 28.101 | 28.101 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078766 | 0.078766 | 0.078766 | 0.0 | 0.28 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.39832 | 0.39832 | 0.39832 | 0.0 | 1.39 Other | | 0.01984 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534140 ave 534140 max 534140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534140 Ave neighs/atom = 133.535 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11060.355 -11060.355 -11233.818 -11233.818 335.57524 335.57524 69803.209 69803.209 -73.384514 -73.384514 5000 -11064.13 -11064.13 -11233.715 -11233.715 328.0749 328.0749 69792.131 69792.131 55.531153 55.531153 Loop time of 27.4597 on 1 procs for 1000 steps with 4000 atoms Performance: 3.146 ns/day, 7.628 hours/ns, 36.417 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.742 | 26.742 | 26.742 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088913 | 0.088913 | 0.088913 | 0.0 | 0.32 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.53376 | 0.53376 | 0.53376 | 0.0 | 1.94 Other | | 0.09491 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5872 ave 5872 max 5872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534310 ave 534310 max 534310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534310 Ave neighs/atom = 133.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.912808688179, Press = -497.375230249683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11064.13 -11064.13 -11233.715 -11233.715 328.0749 328.0749 69792.131 69792.131 55.531153 55.531153 6000 -11055.667 -11055.667 -11231.219 -11231.219 339.61732 339.61732 69898.428 69898.428 -1201.6897 -1201.6897 Loop time of 29.5336 on 1 procs for 1000 steps with 4000 atoms Performance: 2.925 ns/day, 8.204 hours/ns, 33.860 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.861 | 28.861 | 28.861 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13936 | 0.13936 | 0.13936 | 0.0 | 0.47 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49308 | 0.49308 | 0.49308 | 0.0 | 1.67 Other | | 0.04012 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534296 ave 534296 max 534296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534296 Ave neighs/atom = 133.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.03744726159, Press = -33.8348652274387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11055.667 -11055.667 -11231.219 -11231.219 339.61732 339.61732 69898.428 69898.428 -1201.6897 -1201.6897 7000 -11063.246 -11063.246 -11236.087 -11236.087 334.37295 334.37295 69737.673 69737.673 550.38179 550.38179 Loop time of 28.7327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.007 ns/day, 7.981 hours/ns, 34.804 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.07 | 28.07 | 28.07 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11925 | 0.11925 | 0.11925 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.49367 | 0.49367 | 0.49367 | 0.0 | 1.72 Other | | 0.05023 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534112 ave 534112 max 534112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534112 Ave neighs/atom = 133.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.899829578003, Press = -3.61466169901991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11063.246 -11063.246 -11236.087 -11236.087 334.37295 334.37295 69737.673 69737.673 550.38179 550.38179 8000 -11056.897 -11056.897 -11232.606 -11232.606 339.91982 339.91982 69933.866 69933.866 -1982.3573 -1982.3573 Loop time of 28.5274 on 1 procs for 1000 steps with 4000 atoms Performance: 3.029 ns/day, 7.924 hours/ns, 35.054 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.906 | 27.906 | 27.906 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098467 | 0.098467 | 0.098467 | 0.0 | 0.35 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.46268 | 0.46268 | 0.46268 | 0.0 | 1.62 Other | | 0.05992 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534284 ave 534284 max 534284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534284 Ave neighs/atom = 133.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.635045449277, Press = -10.4479867209247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11056.897 -11056.897 -11232.606 -11232.606 339.91982 339.91982 69933.866 69933.866 -1982.3573 -1982.3573 9000 -11059.961 -11059.961 -11230.134 -11230.134 329.21121 329.21121 69738.396 69738.396 1365.8539 1365.8539 Loop time of 27.0449 on 1 procs for 1000 steps with 4000 atoms Performance: 3.195 ns/day, 7.512 hours/ns, 36.976 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.339 | 26.339 | 26.339 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1188 | 0.1188 | 0.1188 | 0.0 | 0.44 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.48703 | 0.48703 | 0.48703 | 0.0 | 1.80 Other | | 0.1001 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5863 ave 5863 max 5863 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534020 ave 534020 max 534020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534020 Ave neighs/atom = 133.505 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.672458274434, Press = -6.35713239468685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11059.961 -11059.961 -11230.134 -11230.134 329.21121 329.21121 69738.396 69738.396 1365.8539 1365.8539 10000 -11059.063 -11059.063 -11231.007 -11231.007 332.63712 332.63712 69804.032 69804.032 216.6974 216.6974 Loop time of 27.212 on 1 procs for 1000 steps with 4000 atoms Performance: 3.175 ns/day, 7.559 hours/ns, 36.749 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.471 | 26.471 | 26.471 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17891 | 0.17891 | 0.17891 | 0.0 | 0.66 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.49245 | 0.49245 | 0.49245 | 0.0 | 1.81 Other | | 0.06996 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534360 ave 534360 max 534360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534360 Ave neighs/atom = 133.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.814182562443, Press = -5.62667524589786 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11059.063 -11059.063 -11231.007 -11231.007 332.63712 332.63712 69804.032 69804.032 216.6974 216.6974 11000 -11065.077 -11065.077 -11231.855 -11231.855 322.64366 322.64366 69813.929 69813.929 -92.43005 -92.43005 Loop time of 27.2737 on 1 procs for 1000 steps with 4000 atoms Performance: 3.168 ns/day, 7.576 hours/ns, 36.665 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.523 | 26.523 | 26.523 | 0.0 | 97.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13904 | 0.13904 | 0.13904 | 0.0 | 0.51 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.55142 | 0.55142 | 0.55142 | 0.0 | 2.02 Other | | 0.06007 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534100 ave 534100 max 534100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534100 Ave neighs/atom = 133.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.872829644509, Press = -0.235685565047014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11065.077 -11065.077 -11231.855 -11231.855 322.64366 322.64366 69813.929 69813.929 -92.43005 -92.43005 12000 -11056.671 -11056.671 -11231.522 -11231.522 338.26163 338.26163 69820.895 69820.895 -59.255462 -59.255462 Loop time of 27.6044 on 1 procs for 1000 steps with 4000 atoms Performance: 3.130 ns/day, 7.668 hours/ns, 36.226 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.138 | 27.138 | 27.138 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092369 | 0.092369 | 0.092369 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29355 | 0.29355 | 0.29355 | 0.0 | 1.06 Other | | 0.08034 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534304 ave 534304 max 534304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534304 Ave neighs/atom = 133.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.735996592231, Press = -12.0351865611954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11056.671 -11056.671 -11231.522 -11231.522 338.26163 338.26163 69820.895 69820.895 -59.255462 -59.255462 13000 -11065.671 -11065.671 -11233.783 -11233.783 325.22392 325.22392 69864.62 69864.62 -1120.2175 -1120.2175 Loop time of 29.098 on 1 procs for 1000 steps with 4000 atoms Performance: 2.969 ns/day, 8.083 hours/ns, 34.367 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.282 | 28.282 | 28.282 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18938 | 0.18938 | 0.18938 | 0.0 | 0.65 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.52614 | 0.52614 | 0.52614 | 0.0 | 1.81 Other | | 0.1003 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534250 ave 534250 max 534250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534250 Ave neighs/atom = 133.562 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.646492059587, Press = 1.3438123478981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11065.671 -11065.671 -11233.783 -11233.783 325.22392 325.22392 69864.62 69864.62 -1120.2175 -1120.2175 14000 -11060.794 -11060.794 -11233.752 -11233.752 334.60006 334.60006 69743.741 69743.741 923.24112 923.24112 Loop time of 32.0324 on 1 procs for 1000 steps with 4000 atoms Performance: 2.697 ns/day, 8.898 hours/ns, 31.218 timesteps/s 32.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.624 | 31.624 | 31.624 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040162 | 0.040162 | 0.040162 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.28849 | 0.28849 | 0.28849 | 0.0 | 0.90 Other | | 0.08002 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534182 ave 534182 max 534182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534182 Ave neighs/atom = 133.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.396868183464, Press = -5.26010078454389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11060.794 -11060.794 -11233.752 -11233.752 334.60006 334.60006 69743.741 69743.741 923.24112 923.24112 15000 -11064.142 -11064.142 -11232.783 -11232.783 326.24836 326.24836 69851.929 69851.929 -786.5621 -786.5621 Loop time of 31.3743 on 1 procs for 1000 steps with 4000 atoms Performance: 2.754 ns/day, 8.715 hours/ns, 31.873 timesteps/s 33.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.809 | 30.809 | 30.809 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086978 | 0.086978 | 0.086978 | 0.0 | 0.28 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45808 | 0.45808 | 0.45808 | 0.0 | 1.46 Other | | 0.02009 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534482 ave 534482 max 534482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534482 Ave neighs/atom = 133.62 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.470956476965, Press = -3.2386907905415 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11064.142 -11064.142 -11232.783 -11232.783 326.24836 326.24836 69851.929 69851.929 -786.5621 -786.5621 16000 -11060.165 -11060.165 -11230.797 -11230.797 330.09922 330.09922 69745.704 69745.704 1123.4567 1123.4567 Loop time of 29.3952 on 1 procs for 1000 steps with 4000 atoms Performance: 2.939 ns/day, 8.165 hours/ns, 34.019 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.794 | 28.794 | 28.794 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098898 | 0.098898 | 0.098898 | 0.0 | 0.34 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42221 | 0.42221 | 0.42221 | 0.0 | 1.44 Other | | 0.08016 | | | 0.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533968 ave 533968 max 533968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533968 Ave neighs/atom = 133.492 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.426207847342, Press = -2.44873449709353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11060.165 -11060.165 -11230.797 -11230.797 330.09922 330.09922 69745.704 69745.704 1123.4567 1123.4567 17000 -11060.722 -11060.722 -11231.064 -11231.064 329.5393 329.5393 69836.438 69836.438 -336.42006 -336.42006 Loop time of 30.6582 on 1 procs for 1000 steps with 4000 atoms Performance: 2.818 ns/day, 8.516 hours/ns, 32.618 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.997 | 29.997 | 29.997 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11894 | 0.11894 | 0.11894 | 0.0 | 0.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.4425 | 0.4425 | 0.4425 | 0.0 | 1.44 Other | | 0.09981 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534366 ave 534366 max 534366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534366 Ave neighs/atom = 133.591 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.405489480561, Press = -2.7508866031246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11060.722 -11060.722 -11231.064 -11231.064 329.5393 329.5393 69836.438 69836.438 -336.42006 -336.42006 18000 -11060.181 -11060.181 -11232.363 -11232.363 333.09804 333.09804 69829.381 69829.381 -363.06426 -363.06426 Loop time of 30.9747 on 1 procs for 1000 steps with 4000 atoms Performance: 2.789 ns/day, 8.604 hours/ns, 32.284 timesteps/s 34.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.291 | 30.291 | 30.291 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13939 | 0.13939 | 0.13939 | 0.0 | 0.45 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.46389 | 0.46389 | 0.46389 | 0.0 | 1.50 Other | | 0.08026 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534196 ave 534196 max 534196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534196 Ave neighs/atom = 133.549 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.415947100892, Press = -2.1845782913128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11060.181 -11060.181 -11232.363 -11232.363 333.09804 333.09804 69829.381 69829.381 -363.06426 -363.06426 19000 -11055.706 -11055.706 -11231.888 -11231.888 340.83626 340.83626 69703.98 69703.98 1810.9664 1810.9664 Loop time of 30.9075 on 1 procs for 1000 steps with 4000 atoms Performance: 2.795 ns/day, 8.585 hours/ns, 32.355 timesteps/s 34.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.205 | 30.205 | 30.205 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15905 | 0.15905 | 0.15905 | 0.0 | 0.51 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46386 | 0.46386 | 0.46386 | 0.0 | 1.50 Other | | 0.08004 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534148 ave 534148 max 534148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534148 Ave neighs/atom = 133.537 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.564032118375, Press = -0.114264359478694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11055.706 -11055.706 -11231.888 -11231.888 340.83626 340.83626 69703.98 69703.98 1810.9664 1810.9664 20000 -11056.127 -11056.127 -11232.623 -11232.623 341.44442 341.44442 69907.95 69907.95 -1595.4966 -1595.4966 Loop time of 27.6288 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.675 hours/ns, 36.194 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.989 | 26.989 | 26.989 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15961 | 0.15961 | 0.15961 | 0.0 | 0.58 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44006 | 0.44006 | 0.44006 | 0.0 | 1.59 Other | | 0.04026 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534310 ave 534310 max 534310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534310 Ave neighs/atom = 133.577 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.573956283151, Press = -3.41323310718271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11056.127 -11056.127 -11232.623 -11232.623 341.44442 341.44442 69907.95 69907.95 -1595.4966 -1595.4966 21000 -11066.009 -11066.009 -11235.507 -11235.507 327.90463 327.90463 69780.009 69780.009 12.637818 12.637818 Loop time of 29.1965 on 1 procs for 1000 steps with 4000 atoms Performance: 2.959 ns/day, 8.110 hours/ns, 34.251 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.595 | 28.595 | 28.595 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078503 | 0.078503 | 0.078503 | 0.0 | 0.27 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.50334 | 0.50334 | 0.50334 | 0.0 | 1.72 Other | | 0.01975 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5852 ave 5852 max 5852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534182 ave 534182 max 534182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534182 Ave neighs/atom = 133.546 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.586073113151, Press = -1.85905191855711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11066.009 -11066.009 -11235.507 -11235.507 327.90463 327.90463 69780.009 69780.009 12.637818 12.637818 22000 -11055.408 -11055.408 -11229.865 -11229.865 337.49801 337.49801 69833.835 69833.835 -89.094242 -89.094242 Loop time of 28.7513 on 1 procs for 1000 steps with 4000 atoms Performance: 3.005 ns/day, 7.986 hours/ns, 34.781 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.153 | 28.153 | 28.153 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11957 | 0.11957 | 0.11957 | 0.0 | 0.42 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.35876 | 0.35876 | 0.35876 | 0.0 | 1.25 Other | | 0.1201 | | | 0.42 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5867 ave 5867 max 5867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534580 ave 534580 max 534580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534580 Ave neighs/atom = 133.645 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.565182843358, Press = -1.57237654934114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11055.408 -11055.408 -11229.865 -11229.865 337.49801 337.49801 69833.835 69833.835 -89.094242 -89.094242 23000 -11063.023 -11063.023 -11233.959 -11233.959 330.68671 330.68671 69790.283 69790.283 49.371997 49.371997 Loop time of 28.3434 on 1 procs for 1000 steps with 4000 atoms Performance: 3.048 ns/day, 7.873 hours/ns, 35.282 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.516 | 27.516 | 27.516 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17908 | 0.17908 | 0.17908 | 0.0 | 0.63 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.57806 | 0.57806 | 0.57806 | 0.0 | 2.04 Other | | 0.07031 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534008 ave 534008 max 534008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534008 Ave neighs/atom = 133.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.638049276442, Press = 0.100385589170895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11063.023 -11063.023 -11233.959 -11233.959 330.68671 330.68671 69790.283 69790.283 49.371997 49.371997 24000 -11057.372 -11057.372 -11227.418 -11227.418 328.96488 328.96488 69798.887 69798.887 700.98292 700.98292 Loop time of 29.4938 on 1 procs for 1000 steps with 4000 atoms Performance: 2.929 ns/day, 8.193 hours/ns, 33.905 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.789 | 28.789 | 28.789 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079575 | 0.079575 | 0.079575 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.52413 | 0.52413 | 0.52413 | 0.0 | 1.78 Other | | 0.1007 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534320 ave 534320 max 534320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534320 Ave neighs/atom = 133.58 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.762475875937, Press = -3.21933805288338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11057.372 -11057.372 -11227.418 -11227.418 328.96488 328.96488 69798.887 69798.887 700.98292 700.98292 25000 -11059.465 -11059.465 -11232.611 -11232.611 334.9627 334.9627 69788.269 69788.269 205.89498 205.89498 Loop time of 30.3399 on 1 procs for 1000 steps with 4000 atoms Performance: 2.848 ns/day, 8.428 hours/ns, 32.960 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.698 | 29.698 | 29.698 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13908 | 0.13908 | 0.13908 | 0.0 | 0.46 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.46292 | 0.46292 | 0.46292 | 0.0 | 1.53 Other | | 0.04005 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533970 ave 533970 max 533970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533970 Ave neighs/atom = 133.493 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.798143604066, Press = 0.0267496702569782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11059.465 -11059.465 -11232.611 -11232.611 334.9627 334.9627 69788.269 69788.269 205.89498 205.89498 26000 -11058.956 -11058.956 -11231.408 -11231.408 333.61973 333.61973 69832.139 69832.139 -199.06667 -199.06667 Loop time of 29.2331 on 1 procs for 1000 steps with 4000 atoms Performance: 2.956 ns/day, 8.120 hours/ns, 34.208 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.537 | 28.537 | 28.537 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13991 | 0.13991 | 0.13991 | 0.0 | 0.48 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.47338 | 0.47338 | 0.47338 | 0.0 | 1.62 Other | | 0.08301 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534234 ave 534234 max 534234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534234 Ave neighs/atom = 133.559 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.802455716722, Press = -2.77226227095687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11058.956 -11058.956 -11231.408 -11231.408 333.61973 333.61973 69832.139 69832.139 -199.06667 -199.06667 27000 -11060.137 -11060.137 -11232.608 -11232.608 333.65783 333.65783 69746.222 69746.222 1072.1397 1072.1397 Loop time of 29.985 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.329 hours/ns, 33.350 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.303 | 29.303 | 29.303 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1193 | 0.1193 | 0.1193 | 0.0 | 0.40 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.50256 | 0.50256 | 0.50256 | 0.0 | 1.68 Other | | 0.05989 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534082 ave 534082 max 534082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534082 Ave neighs/atom = 133.52 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.739608396937, Press = 0.335510888395624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11060.137 -11060.137 -11232.608 -11232.608 333.65783 333.65783 69746.222 69746.222 1072.1397 1072.1397 28000 -11066.111 -11066.111 -11238.342 -11238.342 333.19088 333.19088 69904.927 69904.927 -2321.9586 -2321.9586 Loop time of 30.0689 on 1 procs for 1000 steps with 4000 atoms Performance: 2.873 ns/day, 8.352 hours/ns, 33.257 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.373 | 29.373 | 29.373 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078983 | 0.078983 | 0.078983 | 0.0 | 0.26 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.57713 | 0.57713 | 0.57713 | 0.0 | 1.92 Other | | 0.04006 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534560 ave 534560 max 534560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534560 Ave neighs/atom = 133.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.717660767829, Press = -2.66223310592974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11066.111 -11066.111 -11238.342 -11238.342 333.19088 333.19088 69904.927 69904.927 -2321.9586 -2321.9586 29000 -11059.898 -11059.898 -11232.327 -11232.327 333.57421 333.57421 69803.011 69803.011 69.989549 69.989549 Loop time of 29.9291 on 1 procs for 1000 steps with 4000 atoms Performance: 2.887 ns/day, 8.314 hours/ns, 33.412 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.414 | 29.414 | 29.414 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098838 | 0.098838 | 0.098838 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.37632 | 0.37632 | 0.37632 | 0.0 | 1.26 Other | | 0.03979 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534244 ave 534244 max 534244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534244 Ave neighs/atom = 133.561 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.665109053739, Press = -0.846116442321455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11059.898 -11059.898 -11232.327 -11232.327 333.57421 333.57421 69803.011 69803.011 69.989549 69.989549 30000 -11055.726 -11055.726 -11230.378 -11230.378 337.87795 337.87795 69784.779 69784.779 719.3924 719.3924 Loop time of 28.1992 on 1 procs for 1000 steps with 4000 atoms Performance: 3.064 ns/day, 7.833 hours/ns, 35.462 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.677 | 27.677 | 27.677 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079186 | 0.079186 | 0.079186 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42261 | 0.42261 | 0.42261 | 0.0 | 1.50 Other | | 0.02005 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534160 ave 534160 max 534160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534160 Ave neighs/atom = 133.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.70447985144, Press = -0.57122967771696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11055.726 -11055.726 -11230.378 -11230.378 337.87795 337.87795 69784.779 69784.779 719.3924 719.3924 31000 -11060.688 -11060.688 -11234.393 -11234.393 336.0452 336.0452 69847.31 69847.31 -871.69092 -871.69092 Loop time of 27.8602 on 1 procs for 1000 steps with 4000 atoms Performance: 3.101 ns/day, 7.739 hours/ns, 35.894 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.274 | 27.274 | 27.274 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11936 | 0.11936 | 0.11936 | 0.0 | 0.43 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.4463 | 0.4463 | 0.4463 | 0.0 | 1.60 Other | | 0.02011 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5873 ave 5873 max 5873 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534160 ave 534160 max 534160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534160 Ave neighs/atom = 133.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.753429318029, Press = -1.26027957407395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11060.688 -11060.688 -11234.393 -11234.393 336.0452 336.0452 69847.31 69847.31 -871.69092 -871.69092 32000 -11059.964 -11059.964 -11236.198 -11236.198 340.93656 340.93656 69775.956 69775.956 31.920118 31.920118 Loop time of 27.3317 on 1 procs for 1000 steps with 4000 atoms Performance: 3.161 ns/day, 7.592 hours/ns, 36.588 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.76 | 26.76 | 26.76 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099154 | 0.099154 | 0.099154 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.43274 | 0.43274 | 0.43274 | 0.0 | 1.58 Other | | 0.04022 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534162 ave 534162 max 534162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534162 Ave neighs/atom = 133.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.83861816326, Press = -1.66348033372404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11059.964 -11059.964 -11236.198 -11236.198 340.93656 340.93656 69775.956 69775.956 31.920118 31.920118 33000 -11058.798 -11058.798 -11231.486 -11231.486 334.07502 334.07502 69836.339 69836.339 -277.63106 -277.63106 Loop time of 26.7643 on 1 procs for 1000 steps with 4000 atoms Performance: 3.228 ns/day, 7.435 hours/ns, 37.363 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.312 | 26.312 | 26.312 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058976 | 0.058976 | 0.058976 | 0.0 | 0.22 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.33352 | 0.33352 | 0.33352 | 0.0 | 1.25 Other | | 0.06026 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534332 ave 534332 max 534332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534332 Ave neighs/atom = 133.583 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.819184916414, Press = 0.375885195618456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11058.798 -11058.798 -11231.486 -11231.486 334.07502 334.07502 69836.339 69836.339 -277.63106 -277.63106 34000 -11057.374 -11057.374 -11230.75 -11230.75 335.40616 335.40616 69731.844 69731.844 1388.2045 1388.2045 Loop time of 27.2646 on 1 procs for 1000 steps with 4000 atoms Performance: 3.169 ns/day, 7.573 hours/ns, 36.678 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.562 | 26.562 | 26.562 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17955 | 0.17955 | 0.17955 | 0.0 | 0.66 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.463 | 0.463 | 0.463 | 0.0 | 1.70 Other | | 0.06047 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5870 ave 5870 max 5870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534392 ave 534392 max 534392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534392 Ave neighs/atom = 133.598 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.817606107019, Press = -2.31933509893723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11057.374 -11057.374 -11230.75 -11230.75 335.40616 335.40616 69731.844 69731.844 1388.2045 1388.2045 35000 -11056.435 -11056.435 -11232.548 -11232.548 340.70385 340.70385 69800.26 69800.26 118.3702 118.3702 Loop time of 27.1327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.184 ns/day, 7.537 hours/ns, 36.856 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.691 | 26.691 | 26.691 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060369 | 0.060369 | 0.060369 | 0.0 | 0.22 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.32173 | 0.32173 | 0.32173 | 0.0 | 1.19 Other | | 0.06005 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534370 ave 534370 max 534370 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534370 Ave neighs/atom = 133.593 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.816497180123, Press = 1.05203342477526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11056.435 -11056.435 -11232.548 -11232.548 340.70385 340.70385 69800.26 69800.26 118.3702 118.3702 36000 -11065.561 -11065.561 -11232.962 -11232.962 323.84685 323.84685 69776.024 69776.024 305.05638 305.05638 Loop time of 27.7742 on 1 procs for 1000 steps with 4000 atoms Performance: 3.111 ns/day, 7.715 hours/ns, 36.005 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.111 | 27.111 | 27.111 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099422 | 0.099422 | 0.099422 | 0.0 | 0.36 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.51292 | 0.51292 | 0.51292 | 0.0 | 1.85 Other | | 0.05041 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534072 ave 534072 max 534072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534072 Ave neighs/atom = 133.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.79461859861, Press = -0.528965670285775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11065.561 -11065.561 -11232.962 -11232.962 323.84685 323.84685 69776.024 69776.024 305.05638 305.05638 37000 -11057.342 -11057.342 -11230.684 -11230.684 335.34238 335.34238 69803.084 69803.084 315.68381 315.68381 Loop time of 26.1233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.307 ns/day, 7.256 hours/ns, 38.280 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.509 | 25.509 | 25.509 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099057 | 0.099057 | 0.099057 | 0.0 | 0.38 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.45532 | 0.45532 | 0.45532 | 0.0 | 1.74 Other | | 0.06026 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534274 ave 534274 max 534274 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534274 Ave neighs/atom = 133.569 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.792390483564, Press = -1.25546940898772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11057.342 -11057.342 -11230.684 -11230.684 335.34238 335.34238 69803.084 69803.084 315.68381 315.68381 38000 -11063.158 -11063.158 -11233.294 -11233.294 329.14028 329.14028 69927.495 69927.495 -2069.0381 -2069.0381 Loop time of 26.6201 on 1 procs for 1000 steps with 4000 atoms Performance: 3.246 ns/day, 7.394 hours/ns, 37.566 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.139 | 26.139 | 26.139 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058687 | 0.058687 | 0.058687 | 0.0 | 0.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.38193 | 0.38193 | 0.38193 | 0.0 | 1.43 Other | | 0.04022 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534180 ave 534180 max 534180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534180 Ave neighs/atom = 133.545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.815667639149, Press = 0.659444452985908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11063.158 -11063.158 -11233.294 -11233.294 329.14028 329.14028 69927.495 69927.495 -2069.0381 -2069.0381 39000 -11059.658 -11059.658 -11231.09 -11231.09 331.64564 331.64564 69716.126 69716.126 1593.9268 1593.9268 Loop time of 26.3105 on 1 procs for 1000 steps with 4000 atoms Performance: 3.284 ns/day, 7.308 hours/ns, 38.008 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.709 | 25.709 | 25.709 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098608 | 0.098608 | 0.098608 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.48297 | 0.48297 | 0.48297 | 0.0 | 1.84 Other | | 0.0201 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533950 ave 533950 max 533950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533950 Ave neighs/atom = 133.488 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.85589053817, Press = -1.25572661697319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11059.658 -11059.658 -11231.09 -11231.09 331.64564 331.64564 69716.126 69716.126 1593.9268 1593.9268 40000 -11058.285 -11058.285 -11233.505 -11233.505 338.97356 338.97356 69856.751 69856.751 -873.44363 -873.44363 Loop time of 26.93 on 1 procs for 1000 steps with 4000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.133 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.488 | 26.488 | 26.488 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058845 | 0.058845 | 0.058845 | 0.0 | 0.22 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.28314 | 0.28314 | 0.28314 | 0.0 | 1.05 Other | | 0.1002 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5880 ave 5880 max 5880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534418 ave 534418 max 534418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534418 Ave neighs/atom = 133.605 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.876217246155, Press = -0.518664829219744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11058.285 -11058.285 -11233.505 -11233.505 338.97356 338.97356 69856.751 69856.751 -873.44363 -873.44363 41000 -11060.94 -11060.94 -11232.991 -11232.991 332.8453 332.8453 69807.331 69807.331 -106.2784 -106.2784 Loop time of 26.5104 on 1 procs for 1000 steps with 4000 atoms Performance: 3.259 ns/day, 7.364 hours/ns, 37.721 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.908 | 25.908 | 25.908 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13917 | 0.13917 | 0.13917 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34254 | 0.34254 | 0.34254 | 0.0 | 1.29 Other | | 0.1205 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534010 ave 534010 max 534010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534010 Ave neighs/atom = 133.502 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.846758092344, Press = 0.167042708937352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11060.94 -11060.94 -11232.991 -11232.991 332.8453 332.8453 69807.331 69807.331 -106.2784 -106.2784 42000 -11059.332 -11059.332 -11230.418 -11230.418 330.97731 330.97731 69737.972 69737.972 1338.5183 1338.5183 Loop time of 27.6157 on 1 procs for 1000 steps with 4000 atoms Performance: 3.129 ns/day, 7.671 hours/ns, 36.211 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.122 | 27.122 | 27.122 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099152 | 0.099152 | 0.099152 | 0.0 | 0.36 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.33405 | 0.33405 | 0.33405 | 0.0 | 1.21 Other | | 0.06021 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534200 ave 534200 max 534200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534200 Ave neighs/atom = 133.55 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.848291143792, Press = -0.688959527272594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11059.332 -11059.332 -11230.418 -11230.418 330.97731 330.97731 69737.972 69737.972 1338.5183 1338.5183 43000 -11068.753 -11068.753 -11236.339 -11236.339 324.20677 324.20677 69848.254 69848.254 -1230.4501 -1230.4501 Loop time of 25.7248 on 1 procs for 1000 steps with 4000 atoms Performance: 3.359 ns/day, 7.146 hours/ns, 38.873 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.122 | 25.122 | 25.122 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1394 | 0.1394 | 0.1394 | 0.0 | 0.54 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42287 | 0.42287 | 0.42287 | 0.0 | 1.64 Other | | 0.04031 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5878 ave 5878 max 5878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534152 ave 534152 max 534152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534152 Ave neighs/atom = 133.538 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.81928246377, Press = 0.0959624240566311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11068.753 -11068.753 -11236.339 -11236.339 324.20677 324.20677 69848.254 69848.254 -1230.4501 -1230.4501 44000 -11058.862 -11058.862 -11231.671 -11231.671 334.31011 334.31011 69790.525 69790.525 352.84802 352.84802 Loop time of 25.7178 on 1 procs for 1000 steps with 4000 atoms Performance: 3.360 ns/day, 7.144 hours/ns, 38.884 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.176 | 25.176 | 25.176 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13895 | 0.13895 | 0.13895 | 0.0 | 0.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.38309 | 0.38309 | 0.38309 | 0.0 | 1.49 Other | | 0.02001 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534266 ave 534266 max 534266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534266 Ave neighs/atom = 133.566 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.790347446268, Press = -1.1791410826965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11058.862 -11058.862 -11231.671 -11231.671 334.31011 334.31011 69790.525 69790.525 352.84802 352.84802 45000 -11062.28 -11062.28 -11232.042 -11232.042 328.41578 328.41578 69820.662 69820.662 -238.77434 -238.77434 Loop time of 24.7958 on 1 procs for 1000 steps with 4000 atoms Performance: 3.484 ns/day, 6.888 hours/ns, 40.329 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.145 | 24.145 | 24.145 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13855 | 0.13855 | 0.13855 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41226 | 0.41226 | 0.41226 | 0.0 | 1.66 Other | | 0.1003 | | | 0.40 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5854 ave 5854 max 5854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534346 ave 534346 max 534346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534346 Ave neighs/atom = 133.587 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.788554570459, Press = -0.0102491447911227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11062.28 -11062.28 -11232.042 -11232.042 328.41578 328.41578 69820.662 69820.662 -238.77434 -238.77434 46000 -11062.267 -11062.267 -11234.095 -11234.095 332.41348 332.41348 69706.525 69706.525 1304.0651 1304.0651 Loop time of 28.2169 on 1 procs for 1000 steps with 4000 atoms Performance: 3.062 ns/day, 7.838 hours/ns, 35.440 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.57 | 27.57 | 27.57 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13944 | 0.13944 | 0.13944 | 0.0 | 0.49 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.38644 | 0.38644 | 0.38644 | 0.0 | 1.37 Other | | 0.1207 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534220 ave 534220 max 534220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534220 Ave neighs/atom = 133.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.832022047605, Press = -0.65946704338668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11062.267 -11062.267 -11234.095 -11234.095 332.41348 332.41348 69706.525 69706.525 1304.0651 1304.0651 47000 -11059.53 -11059.53 -11229.722 -11229.722 329.24834 329.24834 69850.773 69850.773 -437.46035 -437.46035 Loop time of 29.1522 on 1 procs for 1000 steps with 4000 atoms Performance: 2.964 ns/day, 8.098 hours/ns, 34.303 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.57 | 28.57 | 28.57 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13907 | 0.13907 | 0.13907 | 0.0 | 0.48 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.42311 | 0.42311 | 0.42311 | 0.0 | 1.45 Other | | 0.02038 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5871 ave 5871 max 5871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534400 ave 534400 max 534400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534400 Ave neighs/atom = 133.6 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.806199426609, Press = -0.540720268572011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11059.53 -11059.53 -11229.722 -11229.722 329.24834 329.24834 69850.773 69850.773 -437.46035 -437.46035 48000 -11063.774 -11063.774 -11235.452 -11235.452 332.12268 332.12268 69766.264 69766.264 245.99195 245.99195 Loop time of 30.669 on 1 procs for 1000 steps with 4000 atoms Performance: 2.817 ns/day, 8.519 hours/ns, 32.606 timesteps/s 34.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.025 | 30.025 | 30.025 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15949 | 0.15949 | 0.15949 | 0.0 | 0.52 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.40395 | 0.40395 | 0.40395 | 0.0 | 1.32 Other | | 0.08037 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533982 ave 533982 max 533982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533982 Ave neighs/atom = 133.495 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.793061630378, Press = -0.913708796973975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11063.774 -11063.774 -11235.452 -11235.452 332.12268 332.12268 69766.264 69766.264 245.99195 245.99195 49000 -11059.292 -11059.292 -11232.732 -11232.732 335.53034 335.53034 69828.896 69828.896 -418.47403 -418.47403 Loop time of 27.9003 on 1 procs for 1000 steps with 4000 atoms Performance: 3.097 ns/day, 7.750 hours/ns, 35.842 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.26 | 27.26 | 27.26 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11886 | 0.11886 | 0.11886 | 0.0 | 0.43 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42171 | 0.42171 | 0.42171 | 0.0 | 1.51 Other | | 0.1 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534458 ave 534458 max 534458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534458 Ave neighs/atom = 133.614 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.806162928388, Press = -0.383007756707237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11059.292 -11059.292 -11232.732 -11232.732 335.53034 335.53034 69828.896 69828.896 -418.47403 -418.47403 50000 -11060.104 -11060.104 -11231.598 -11231.598 331.76645 331.76645 69803.357 69803.357 125.88885 125.88885 Loop time of 28.07 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.797 hours/ns, 35.625 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.535 | 27.535 | 27.535 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089673 | 0.089673 | 0.089673 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.40555 | 0.40555 | 0.40555 | 0.0 | 1.44 Other | | 0.0402 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534074 ave 534074 max 534074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534074 Ave neighs/atom = 133.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.810130742225, Press = -0.190503696554735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11060.104 -11060.104 -11231.598 -11231.598 331.76645 331.76645 69803.357 69803.357 125.88885 125.88885 51000 -11057.41 -11057.41 -11231.345 -11231.345 336.48997 336.48997 69863.754 69863.754 -657.9866 -657.9866 Loop time of 27.5261 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.646 hours/ns, 36.329 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.916 | 26.916 | 26.916 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11976 | 0.11976 | 0.11976 | 0.0 | 0.44 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.41954 | 0.41954 | 0.41954 | 0.0 | 1.52 Other | | 0.07041 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5859 ave 5859 max 5859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534258 ave 534258 max 534258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534258 Ave neighs/atom = 133.565 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.818644844322, Press = -1.0591602510447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11057.41 -11057.41 -11231.345 -11231.345 336.48997 336.48997 69863.754 69863.754 -657.9866 -657.9866 52000 -11058.521 -11058.521 -11229.409 -11229.409 330.59359 330.59359 69803.819 69803.819 364.87505 364.87505 Loop time of 26.7697 on 1 procs for 1000 steps with 4000 atoms Performance: 3.228 ns/day, 7.436 hours/ns, 37.356 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.259 | 26.259 | 26.259 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13876 | 0.13876 | 0.13876 | 0.0 | 0.52 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.27136 | 0.27136 | 0.27136 | 0.0 | 1.01 Other | | 0.1002 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533988 ave 533988 max 533988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533988 Ave neighs/atom = 133.497 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.808523989396, Press = -0.0368075260085134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11058.521 -11058.521 -11229.409 -11229.409 330.59359 330.59359 69803.819 69803.819 364.87505 364.87505 53000 -11065.579 -11065.579 -11233.076 -11233.076 324.03387 324.03387 69805.04 69805.04 -200.557 -200.557 Loop time of 27.4804 on 1 procs for 1000 steps with 4000 atoms Performance: 3.144 ns/day, 7.633 hours/ns, 36.390 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.853 | 26.853 | 26.853 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13702 | 0.13702 | 0.13702 | 0.0 | 0.50 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.47026 | 0.47026 | 0.47026 | 0.0 | 1.71 Other | | 0.02033 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534030 ave 534030 max 534030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534030 Ave neighs/atom = 133.507 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.797297377764, Press = -1.17270564339753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11065.579 -11065.579 -11233.076 -11233.076 324.03387 324.03387 69805.04 69805.04 -200.557 -200.557 54000 -11059.005 -11059.005 -11233.165 -11233.165 336.92399 336.92399 69799.55 69799.55 67.621276 67.621276 Loop time of 27.5963 on 1 procs for 1000 steps with 4000 atoms Performance: 3.131 ns/day, 7.666 hours/ns, 36.237 timesteps/s 37.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.945 | 26.945 | 26.945 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038712 | 0.038712 | 0.038712 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.5523 | 0.5523 | 0.5523 | 0.0 | 2.00 Other | | 0.06042 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5874 ave 5874 max 5874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534162 ave 534162 max 534162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534162 Ave neighs/atom = 133.541 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.779717557886, Press = -0.603877959980625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11059.005 -11059.005 -11233.165 -11233.165 336.92399 336.92399 69799.55 69799.55 67.621276 67.621276 55000 -11062.103 -11062.103 -11230.805 -11230.805 326.36627 326.36627 69804.339 69804.339 190.1611 190.1611 Loop time of 27.379 on 1 procs for 1000 steps with 4000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.524 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.758 | 26.758 | 26.758 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11909 | 0.11909 | 0.11909 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.44198 | 0.44198 | 0.44198 | 0.0 | 1.61 Other | | 0.06016 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534238 ave 534238 max 534238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534238 Ave neighs/atom = 133.56 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.771968966649, Press = -0.826216714204751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11062.103 -11062.103 -11230.805 -11230.805 326.36627 326.36627 69804.339 69804.339 190.1611 190.1611 56000 -11065.156 -11065.156 -11233.596 -11233.596 325.85855 325.85855 69711.878 69711.878 1395.0929 1395.0929 Loop time of 26.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.363 hours/ns, 37.727 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.963 | 25.963 | 25.963 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058869 | 0.058869 | 0.058869 | 0.0 | 0.22 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.38298 | 0.38298 | 0.38298 | 0.0 | 1.44 Other | | 0.1006 | | | 0.38 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5857 ave 5857 max 5857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534286 ave 534286 max 534286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534286 Ave neighs/atom = 133.571 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.767494186832, Press = 0.293304344739531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11065.156 -11065.156 -11233.596 -11233.596 325.85855 325.85855 69711.878 69711.878 1395.0929 1395.0929 57000 -11062.956 -11062.956 -11231.127 -11231.127 325.33824 325.33824 69849.537 69849.537 -582.2562 -582.2562 Loop time of 27.6327 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.676 hours/ns, 36.189 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.951 | 26.951 | 26.951 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092603 | 0.092603 | 0.092603 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.54865 | 0.54865 | 0.54865 | 0.0 | 1.99 Other | | 0.04039 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534560 ave 534560 max 534560 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534560 Ave neighs/atom = 133.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.749946468521, Press = -0.829113722302921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11062.956 -11062.956 -11231.127 -11231.127 325.33824 325.33824 69849.537 69849.537 -582.2562 -582.2562 58000 -11063.1 -11063.1 -11232.46 -11232.46 327.63746 327.63746 69866.127 69866.127 -944.98095 -944.98095 Loop time of 27.5527 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.654 hours/ns, 36.294 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.931 | 26.931 | 26.931 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11892 | 0.11892 | 0.11892 | 0.0 | 0.43 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.46286 | 0.46286 | 0.46286 | 0.0 | 1.68 Other | | 0.04017 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534046 ave 534046 max 534046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534046 Ave neighs/atom = 133.512 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.776067569476, Press = 0.138708086885039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -11063.1 -11063.1 -11232.46 -11232.46 327.63746 327.63746 69866.127 69866.127 -944.98095 -944.98095 59000 -11058.112 -11058.112 -11228.074 -11228.074 328.80307 328.80307 69754.748 69754.748 1252.9431 1252.9431 Loop time of 26.363 on 1 procs for 1000 steps with 4000 atoms Performance: 3.277 ns/day, 7.323 hours/ns, 37.932 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.861 | 25.861 | 25.861 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078843 | 0.078843 | 0.078843 | 0.0 | 0.30 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38337 | 0.38337 | 0.38337 | 0.0 | 1.45 Other | | 0.04002 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5876 ave 5876 max 5876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534354 ave 534354 max 534354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534354 Ave neighs/atom = 133.589 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.766798541328, Press = -0.706581724497806 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -11058.112 -11058.112 -11228.074 -11228.074 328.80307 328.80307 69754.748 69754.748 1252.9431 1252.9431 60000 -11061.574 -11061.574 -11232.616 -11232.616 330.8916 330.8916 69851.336 69851.336 -768.66479 -768.66479 Loop time of 26.0847 on 1 procs for 1000 steps with 4000 atoms Performance: 3.312 ns/day, 7.246 hours/ns, 38.337 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.642 | 25.642 | 25.642 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11956 | 0.11956 | 0.11956 | 0.0 | 0.46 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28322 | 0.28322 | 0.28322 | 0.0 | 1.09 Other | | 0.03982 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5855 ave 5855 max 5855 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534124 ave 534124 max 534124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534124 Ave neighs/atom = 133.531 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.791654006531, Press = 0.0814820059165941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -11061.574 -11061.574 -11232.616 -11232.616 330.8916 330.8916 69851.336 69851.336 -768.66479 -768.66479 61000 -11057.094 -11057.094 -11228.339 -11228.339 331.28519 331.28519 69819.884 69819.884 281.09101 281.09101 Loop time of 27.7592 on 1 procs for 1000 steps with 4000 atoms Performance: 3.112 ns/day, 7.711 hours/ns, 36.024 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.279 | 27.279 | 27.279 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07561 | 0.07561 | 0.07561 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36402 | 0.36402 | 0.36402 | 0.0 | 1.31 Other | | 0.04013 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5861 ave 5861 max 5861 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533974 ave 533974 max 533974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533974 Ave neighs/atom = 133.494 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.802874999415, Press = -0.660827802236597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -11057.094 -11057.094 -11228.339 -11228.339 331.28519 331.28519 69819.884 69819.884 281.09101 281.09101 62000 -11062.256 -11062.256 -11232.748 -11232.748 329.83021 329.83021 69832.665 69832.665 -565.3132 -565.3132 Loop time of 28.0839 on 1 procs for 1000 steps with 4000 atoms Performance: 3.076 ns/day, 7.801 hours/ns, 35.608 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.415 | 27.415 | 27.415 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.46863 | 0.46863 | 0.46863 | 0.0 | 1.67 Other | | 0.08022 | | | 0.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533926 ave 533926 max 533926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533926 Ave neighs/atom = 133.482 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.8161338415, Press = -0.12767090026762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -11062.256 -11062.256 -11232.748 -11232.748 329.83021 329.83021 69832.665 69832.665 -565.3132 -565.3132 63000 -11059.719 -11059.719 -11231.194 -11231.194 331.72997 331.72997 69745.891 69745.891 1154.3451 1154.3451 Loop time of 27.278 on 1 procs for 1000 steps with 4000 atoms Performance: 3.167 ns/day, 7.577 hours/ns, 36.660 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.916 | 26.916 | 26.916 | 0.0 | 98.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079294 | 0.079294 | 0.079294 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26252 | 0.26252 | 0.26252 | 0.0 | 0.96 Other | | 0.02024 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5869 ave 5869 max 5869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534102 ave 534102 max 534102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534102 Ave neighs/atom = 133.525 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.813745698055, Press = -0.730341335831708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -11059.719 -11059.719 -11231.194 -11231.194 331.72997 331.72997 69745.891 69745.891 1154.3451 1154.3451 64000 -11059.797 -11059.797 -11232.941 -11232.941 334.95938 334.95938 69969.419 69969.419 -2674.799 -2674.799 Loop time of 28.2764 on 1 procs for 1000 steps with 4000 atoms Performance: 3.056 ns/day, 7.855 hours/ns, 35.365 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.723 | 27.723 | 27.723 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039479 | 0.039479 | 0.039479 | 0.0 | 0.14 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.43368 | 0.43368 | 0.43368 | 0.0 | 1.53 Other | | 0.08041 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5865 ave 5865 max 5865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534188 ave 534188 max 534188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534188 Ave neighs/atom = 133.547 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.831930077607, Press = -0.753023465987742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -11059.797 -11059.797 -11232.941 -11232.941 334.95938 334.95938 69969.419 69969.419 -2674.799 -2674.799 65000 -11058.606 -11058.606 -11230.909 -11230.909 333.33264 333.33264 69725.051 69725.051 1497.9034 1497.9034 Loop time of 27.8072 on 1 procs for 1000 steps with 4000 atoms Performance: 3.107 ns/day, 7.724 hours/ns, 35.962 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.975 | 26.975 | 26.975 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23941 | 0.23941 | 0.23941 | 0.0 | 0.86 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.53282 | 0.53282 | 0.53282 | 0.0 | 1.92 Other | | 0.06025 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5846 ave 5846 max 5846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 533864 ave 533864 max 533864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 533864 Ave neighs/atom = 133.466 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.833715767782, Press = 0.0969505476531606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -11058.606 -11058.606 -11230.909 -11230.909 333.33264 333.33264 69725.051 69725.051 1497.9034 1497.9034 66000 -11060.925 -11060.925 -11233.336 -11233.336 333.5409 333.5409 69854.579 69854.579 -867.34301 -867.34301 Loop time of 26.6046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.248 ns/day, 7.390 hours/ns, 37.587 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.096 | 26.096 | 26.096 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039277 | 0.039277 | 0.039277 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37908 | 0.37908 | 0.37908 | 0.0 | 1.42 Other | | 0.0903 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5868 ave 5868 max 5868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534544 ave 534544 max 534544 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534544 Ave neighs/atom = 133.636 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.856119385714, Press = -0.873052075031909 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -11060.925 -11060.925 -11233.336 -11233.336 333.5409 333.5409 69854.579 69854.579 -867.34301 -867.34301 67000 -11054.407 -11054.407 -11227.566 -11227.566 334.98734 334.98734 69818.528 69818.528 425.04414 425.04414 Loop time of 27.6511 on 1 procs for 1000 steps with 4000 atoms Performance: 3.125 ns/day, 7.681 hours/ns, 36.165 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.978 | 26.978 | 26.978 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15904 | 0.15904 | 0.15904 | 0.0 | 0.58 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.49331 | 0.49331 | 0.49331 | 0.0 | 1.78 Other | | 0.02031 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5864 ave 5864 max 5864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534256 ave 534256 max 534256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534256 Ave neighs/atom = 133.564 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.873797608506, Press = 0.225173187078817 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -11054.407 -11054.407 -11227.566 -11227.566 334.98734 334.98734 69818.528 69818.528 425.04414 425.04414 68000 -11062.225 -11062.225 -11233.645 -11233.645 331.62325 331.62325 69863.458 69863.458 -1163.0843 -1163.0843 Loop time of 26.4719 on 1 procs for 1000 steps with 4000 atoms Performance: 3.264 ns/day, 7.353 hours/ns, 37.776 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.889 | 25.889 | 25.889 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098961 | 0.098961 | 0.098961 | 0.0 | 0.37 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.44414 | 0.44414 | 0.44414 | 0.0 | 1.68 Other | | 0.03994 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5853 ave 5853 max 5853 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534054 ave 534054 max 534054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534054 Ave neighs/atom = 133.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.90550743716, Press = -0.613863917249366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -11062.225 -11062.225 -11233.645 -11233.645 331.62325 331.62325 69863.458 69863.458 -1163.0843 -1163.0843 69000 -11059.632 -11059.632 -11231.131 -11231.131 331.77693 331.77693 69843.202 69843.202 -409.52137 -409.52137 Loop time of 26.8895 on 1 procs for 1000 steps with 4000 atoms Performance: 3.213 ns/day, 7.469 hours/ns, 37.189 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.366 | 26.366 | 26.366 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15023 | 0.15023 | 0.15023 | 0.0 | 0.56 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.3125 | 0.3125 | 0.3125 | 0.0 | 1.16 Other | | 0.06026 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5860 ave 5860 max 5860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534110 ave 534110 max 534110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534110 Ave neighs/atom = 133.528 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.929335791291, Press = -0.906989370386662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -11059.632 -11059.632 -11231.131 -11231.131 331.77693 331.77693 69843.202 69843.202 -409.52137 -409.52137 70000 -11056.199 -11056.199 -11228.692 -11228.692 333.69872 333.69872 69763.361 69763.361 1122.7765 1122.7765 Loop time of 26.5287 on 1 procs for 1000 steps with 4000 atoms Performance: 3.257 ns/day, 7.369 hours/ns, 37.695 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.037 | 26.037 | 26.037 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.56 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32254 | 0.32254 | 0.32254 | 0.0 | 1.22 Other | | 0.02015 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5858 ave 5858 max 5858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534054 ave 534054 max 534054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534054 Ave neighs/atom = 133.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.922005352187, Press = 0.185964685971848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -11056.199 -11056.199 -11228.692 -11228.692 333.69872 333.69872 69763.361 69763.361 1122.7765 1122.7765 71000 -11062.928 -11062.928 -11235.861 -11235.861 334.55233 334.55233 69801.711 69801.711 -342.91087 -342.91087 Loop time of 26.0681 on 1 procs for 1000 steps with 4000 atoms Performance: 3.314 ns/day, 7.241 hours/ns, 38.361 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.468 | 25.468 | 25.468 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05897 | 0.05897 | 0.05897 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.50043 | 0.50043 | 0.50043 | 0.0 | 1.92 Other | | 0.04024 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5851 ave 5851 max 5851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534158 ave 534158 max 534158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534158 Ave neighs/atom = 133.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.951232259168, Press = -0.549134911749563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.369 | 5.369 | 5.369 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -11062.928 -11062.928 -11235.861 -11235.861 334.55233 334.55233 69801.711 69801.711 -342.91087 -342.91087 72000 -11059.287 -11059.287 -11229.318 -11229.318 328.93663 328.93663 69922.494 69922.494 -1431.7553 -1431.7553 Loop time of 26.0578 on 1 procs for 1000 steps with 4000 atoms Performance: 3.316 ns/day, 7.238 hours/ns, 38.376 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.465 | 25.465 | 25.465 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11912 | 0.11912 | 0.11912 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.45344 | 0.45344 | 0.45344 | 0.0 | 1.74 Other | | 0.0203 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5862 ave 5862 max 5862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 534204 ave 534204 max 534204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 534204 Ave neighs/atom = 133.551 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 69808.0719900373 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0