# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.405484482645988*${_u_distance} variable latticeconst_converted equal 2.405484482645988*1 lattice bcc ${latticeconst_converted} lattice bcc 2.40548448264599 Lattice spacing in x,y,z = 2.40548 2.40548 2.40548 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (24.0548 24.0548 24.0548) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000289917 secs variable mass_converted equal 22.98977*${_u_mass} variable mass_converted equal 22.98977*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_Mendelev_2015_Na__MO_094065024556_000 pair_coeff * * Na mass 1 ${mass_converted} mass 1 22.98977 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 13918.9885978527 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*1*${_u_distance}) variable V0_metal equal 13918.9885978527/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 13918.9885978527*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 13918.9885978527 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*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 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 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 = 11.2 ghost atom cutoff = 11.2 binsize = 5.6, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.2 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -16573.493 -16573.493 -16644.072 -16644.072 273.15 273.15 13918.989 13918.989 5416.3931 5416.3931 1000 -16503.822 -16503.822 -16571.916 -16571.916 263.53144 263.53144 13930.317 13930.317 -13724.374 -13724.374 Loop time of 91.6892 on 1 procs for 1000 steps with 2000 atoms Performance: 0.942 ns/day, 25.469 hours/ns, 10.906 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.293 | 91.293 | 91.293 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21042 | 0.21042 | 0.21042 | 0.0 | 0.23 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16967 | 0.16967 | 0.16967 | 0.0 | 0.19 Other | | 0.0166 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 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: 1.736e+06 ave 1.736e+06 max 1.736e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1736000 Ave neighs/atom = 868 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -16503.822 -16503.822 -16571.916 -16571.916 263.53144 263.53144 13930.317 13930.317 -13724.374 -13724.374 2000 -16499.939 -16499.939 -16570.156 -16570.156 271.74851 271.74851 13919.263 13919.263 18158.57 18158.57 Loop time of 95.2875 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.469 hours/ns, 10.495 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.846 | 94.846 | 94.846 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20475 | 0.20475 | 0.20475 | 0.0 | 0.21 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.20018 | 0.20018 | 0.20018 | 0.0 | 0.21 Other | | 0.03663 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73986e+06 ave 1.73986e+06 max 1.73986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739862 Ave neighs/atom = 869.931 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -16499.939 -16499.939 -16570.156 -16570.156 271.74851 271.74851 13919.263 13919.263 18158.57 18158.57 3000 -16505.145 -16505.145 -16574.072 -16574.072 266.75648 266.75648 13931.819 13931.819 -18302.403 -18302.403 Loop time of 96.6039 on 1 procs for 1000 steps with 2000 atoms Performance: 0.894 ns/day, 26.834 hours/ns, 10.352 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.188 | 96.188 | 96.188 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15035 | 0.15035 | 0.15035 | 0.0 | 0.16 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 0.2287 | 0.2287 | 0.2287 | 0.0 | 0.24 Other | | 0.03644 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74053e+06 ave 1.74053e+06 max 1.74053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740528 Ave neighs/atom = 870.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -16505.145 -16505.145 -16574.072 -16574.072 266.75648 266.75648 13931.819 13931.819 -18302.403 -18302.403 4000 -16500.021 -16500.021 -16572.372 -16572.372 280.004 280.004 13923.971 13923.971 4251.2966 4251.2966 Loop time of 95.3689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.906 ns/day, 26.491 hours/ns, 10.486 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.952 | 94.952 | 94.952 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17148 | 0.17148 | 0.17148 | 0.0 | 0.18 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.22865 | 0.22865 | 0.22865 | 0.0 | 0.24 Other | | 0.01639 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73998e+06 ave 1.73998e+06 max 1.73998e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739976 Ave neighs/atom = 869.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -16500.021 -16500.021 -16572.372 -16572.372 280.004 280.004 13923.971 13923.971 4251.2966 4251.2966 5000 -16503.508 -16503.508 -16574.937 -16574.937 276.43756 276.43756 13925.486 13925.486 -423.07194 -423.07194 Loop time of 97.0644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.890 ns/day, 26.962 hours/ns, 10.302 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.787 | 96.787 | 96.787 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.16 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.10928 | 0.10928 | 0.10928 | 0.0 | 0.11 Other | | 0.01688 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74e+06 ave 1.74e+06 max 1.74e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739998 Ave neighs/atom = 869.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 269.694169707309, Press = -758.966611532466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -16503.508 -16503.508 -16574.937 -16574.937 276.43756 276.43756 13925.486 13925.486 -423.07194 -423.07194 6000 -16506.233 -16506.233 -16573.902 -16573.902 261.88847 261.88847 13925.835 13925.835 -1468.3646 -1468.3646 Loop time of 93.7644 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.046 hours/ns, 10.665 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.371 | 93.371 | 93.371 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15348 | 0.15348 | 0.15348 | 0.0 | 0.16 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22364 | 0.22364 | 0.22364 | 0.0 | 0.24 Other | | 0.01654 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74008e+06 ave 1.74008e+06 max 1.74008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740076 Ave neighs/atom = 870.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.361539641518, Press = 39.4604754188937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -16506.233 -16506.233 -16573.902 -16573.902 261.88847 261.88847 13925.835 13925.835 -1468.3646 -1468.3646 7000 -16501.472 -16501.472 -16572.144 -16572.144 273.50864 273.50864 13923.014 13923.014 7175.9487 7175.9487 Loop time of 101.514 on 1 procs for 1000 steps with 2000 atoms Performance: 0.851 ns/day, 28.198 hours/ns, 9.851 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.1 | 101.1 | 101.1 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10085 | 0.10085 | 0.10085 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25321 | 0.25321 | 0.25321 | 0.0 | 0.25 Other | | 0.05669 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73985e+06 ave 1.73985e+06 max 1.73985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739852 Ave neighs/atom = 869.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.105487054306, Press = -50.0278390544014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -16501.472 -16501.472 -16572.144 -16572.144 273.50864 273.50864 13923.014 13923.014 7175.9487 7175.9487 8000 -16505.144 -16505.144 -16575.542 -16575.542 272.45007 272.45007 13933.207 13933.207 -22620.071 -22620.071 Loop time of 123.402 on 1 procs for 1000 steps with 2000 atoms Performance: 0.700 ns/day, 34.278 hours/ns, 8.104 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.98 | 122.98 | 122.98 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19281 | 0.19281 | 0.19281 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19 | 0.19 | 0.19 | 0.0 | 0.15 Other | | 0.03645 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74032e+06 ave 1.74032e+06 max 1.74032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740316 Ave neighs/atom = 870.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.646225075622, Press = 23.2040318262231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -16505.144 -16505.144 -16575.542 -16575.542 272.45007 272.45007 13933.207 13933.207 -22620.071 -22620.071 9000 -16503.686 -16503.686 -16573.525 -16573.525 270.2833 270.2833 13921.441 13921.441 11127.171 11127.171 Loop time of 106.251 on 1 procs for 1000 steps with 2000 atoms Performance: 0.813 ns/day, 29.514 hours/ns, 9.412 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.83 | 105.83 | 105.83 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21231 | 0.21231 | 0.21231 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.17333 | 0.17333 | 0.17333 | 0.0 | 0.16 Other | | 0.03653 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73967e+06 ave 1.73967e+06 max 1.73967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739674 Ave neighs/atom = 869.837 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.210870658739, Press = -6.87265844963876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -16503.686 -16503.686 -16573.525 -16573.525 270.2833 270.2833 13921.441 13921.441 11127.171 11127.171 10000 -16499.422 -16499.422 -16572.104 -16572.104 281.28836 281.28836 13928.22 13928.22 -7503.1577 -7503.1577 Loop time of 105.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.822 ns/day, 29.193 hours/ns, 9.515 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 104.63 | 104.63 | 104.63 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13209 | 0.13209 | 0.13209 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29094 | 0.29094 | 0.29094 | 0.0 | 0.28 Other | | 0.03791 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7402e+06 ave 1.7402e+06 max 1.7402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740198 Ave neighs/atom = 870.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.71107725139, Press = -4.59297091222344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -16499.422 -16499.422 -16572.104 -16572.104 281.28836 281.28836 13928.22 13928.22 -7503.1577 -7503.1577 11000 -16503.199 -16503.199 -16572.615 -16572.615 268.64782 268.64782 13923.449 13923.449 5323.0735 5323.0735 Loop time of 107.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.805 ns/day, 29.805 hours/ns, 9.320 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.04 | 107.04 | 107.04 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092685 | 0.092685 | 0.092685 | 0.0 | 0.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1327 | 0.1327 | 0.1327 | 0.0 | 0.12 Other | | 0.02667 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74003e+06 ave 1.74003e+06 max 1.74003e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740028 Ave neighs/atom = 870.014 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.140278093693, Press = 1.94337258386665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -16503.199 -16503.199 -16572.615 -16572.615 268.64782 268.64782 13923.449 13923.449 5323.0735 5323.0735 12000 -16499.636 -16499.636 -16574.529 -16574.529 289.84472 289.84472 13929.423 13929.423 -11477.707 -11477.707 Loop time of 107.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.801 ns/day, 29.978 hours/ns, 9.266 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.58 | 107.58 | 107.58 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13161 | 0.13161 | 0.13161 | 0.0 | 0.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19301 | 0.19301 | 0.19301 | 0.0 | 0.18 Other | | 0.01644 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74013e+06 ave 1.74013e+06 max 1.74013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740132 Ave neighs/atom = 870.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.401499540198, Press = -13.8531368254254 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -16499.636 -16499.636 -16574.529 -16574.529 289.84472 289.84472 13929.423 13929.423 -11477.707 -11477.707 13000 -16500.694 -16500.694 -16571.338 -16571.338 273.39925 273.39925 13920.265 13920.265 15118.519 15118.519 Loop time of 105.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.818 ns/day, 29.342 hours/ns, 9.467 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 105.15 | 105.15 | 105.15 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15201 | 0.15201 | 0.15201 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.29309 | 0.29309 | 0.29309 | 0.0 | 0.28 Other | | 0.03665 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74004e+06 ave 1.74004e+06 max 1.74004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740040 Ave neighs/atom = 870.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.323687713377, Press = 18.7670185443305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -16500.694 -16500.694 -16571.338 -16571.338 273.39925 273.39925 13920.265 13920.265 15118.519 15118.519 14000 -16504.506 -16504.506 -16573.314 -16573.314 266.29564 266.29564 13927.365 13927.365 -5525.4294 -5525.4294 Loop time of 120.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.719 ns/day, 33.359 hours/ns, 8.327 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.66 | 119.66 | 119.66 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22895 | 0.22895 | 0.22895 | 0.0 | 0.19 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19191 | 0.19191 | 0.19191 | 0.0 | 0.16 Other | | 0.01659 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74018e+06 ave 1.74018e+06 max 1.74018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740184 Ave neighs/atom = 870.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.091549812193, Press = -14.8552948572697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -16504.506 -16504.506 -16573.314 -16573.314 266.29564 266.29564 13927.365 13927.365 -5525.4294 -5525.4294 15000 -16502.369 -16502.369 -16573.141 -16573.141 273.89472 273.89472 13925.705 13925.705 -541.8735 -541.8735 Loop time of 122.408 on 1 procs for 1000 steps with 2000 atoms Performance: 0.706 ns/day, 34.002 hours/ns, 8.169 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.9 | 121.9 | 121.9 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24255 | 0.24255 | 0.24255 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22438 | 0.22438 | 0.22438 | 0.0 | 0.18 Other | | 0.03673 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7398e+06 ave 1.7398e+06 max 1.7398e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739798 Ave neighs/atom = 869.899 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.962530233487, Press = 7.2427397611104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -16502.369 -16502.369 -16573.141 -16573.141 273.89472 273.89472 13925.705 13925.705 -541.8735 -541.8735 16000 -16506.41 -16506.41 -16575.631 -16575.631 267.89171 267.89171 13923.894 13923.894 3773.3981 3773.3981 Loop time of 114.658 on 1 procs for 1000 steps with 2000 atoms Performance: 0.754 ns/day, 31.850 hours/ns, 8.722 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 114.22 | 114.22 | 114.22 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21191 | 0.21191 | 0.21191 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21414 | 0.21414 | 0.21414 | 0.0 | 0.19 Other | | 0.01671 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74018e+06 ave 1.74018e+06 max 1.74018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740176 Ave neighs/atom = 870.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.688981937152, Press = -6.83072927193913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -16506.41 -16506.41 -16575.631 -16575.631 267.89171 267.89171 13923.894 13923.894 3773.3981 3773.3981 17000 -16502.526 -16502.526 -16571.559 -16571.559 267.16591 267.16591 13928.189 13928.189 -7484.9121 -7484.9121 Loop time of 114.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.755 ns/day, 31.788 hours/ns, 8.739 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.94 | 113.94 | 113.94 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1722 | 0.1722 | 0.1722 | 0.0 | 0.15 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.29152 | 0.29152 | 0.29152 | 0.0 | 0.25 Other | | 0.03647 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73975e+06 ave 1.73975e+06 max 1.73975e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739752 Ave neighs/atom = 869.876 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.694949138954, Press = 3.70411717501793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -16502.526 -16502.526 -16571.559 -16571.559 267.16591 267.16591 13928.189 13928.189 -7484.9121 -7484.9121 18000 -16498.511 -16498.511 -16571.051 -16571.051 280.73742 280.73742 13921.482 13921.482 11712.607 11712.607 Loop time of 115.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.745 ns/day, 32.206 hours/ns, 8.625 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.45 | 115.45 | 115.45 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15165 | 0.15165 | 0.15165 | 0.0 | 0.13 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.32573 | 0.32573 | 0.32573 | 0.0 | 0.28 Other | | 0.01657 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74017e+06 ave 1.74017e+06 max 1.74017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740168 Ave neighs/atom = 870.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.811095840006, Press = -3.46248712172072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -16498.511 -16498.511 -16571.051 -16571.051 280.73742 280.73742 13921.482 13921.482 11712.607 11712.607 19000 -16502.737 -16502.737 -16572.34 -16572.34 269.36969 269.36969 13932.673 13932.673 -20267.119 -20267.119 Loop time of 113.455 on 1 procs for 1000 steps with 2000 atoms Performance: 0.762 ns/day, 31.515 hours/ns, 8.814 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.97 | 112.97 | 112.97 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.192 | 0.192 | 0.192 | 0.0 | 0.17 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.25192 | 0.25192 | 0.25192 | 0.0 | 0.22 Other | | 0.0365 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74016e+06 ave 1.74016e+06 max 1.74016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740156 Ave neighs/atom = 870.078 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.936619352242, Press = 0.286866787193136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -16502.737 -16502.737 -16572.34 -16572.34 269.36969 269.36969 13932.673 13932.673 -20267.119 -20267.119 20000 -16502.045 -16502.045 -16573.294 -16573.294 275.74181 275.74181 13917.248 13917.248 23149.896 23149.896 Loop time of 113.858 on 1 procs for 1000 steps with 2000 atoms Performance: 0.759 ns/day, 31.627 hours/ns, 8.783 timesteps/s 38.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 113.22 | 113.22 | 113.22 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25681 | 0.25681 | 0.25681 | 0.0 | 0.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.34023 | 0.34023 | 0.34023 | 0.0 | 0.30 Other | | 0.03673 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74e+06 ave 1.74e+06 max 1.74e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740000 Ave neighs/atom = 870 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.125269920811, Press = 1.77376806487501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -16502.045 -16502.045 -16573.294 -16573.294 275.74181 275.74181 13917.248 13917.248 23149.896 23149.896 21000 -16500.831 -16500.831 -16571.926 -16571.926 275.14232 275.14232 13929.372 13929.372 -11093.837 -11093.837 Loop time of 107.638 on 1 procs for 1000 steps with 2000 atoms Performance: 0.803 ns/day, 29.900 hours/ns, 9.290 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.22 | 107.22 | 107.22 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11159 | 0.11159 | 0.11159 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23205 | 0.23205 | 0.23205 | 0.0 | 0.22 Other | | 0.07673 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74018e+06 ave 1.74018e+06 max 1.74018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740176 Ave neighs/atom = 870.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.14828419018, Press = -2.22574113339157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -16500.831 -16500.831 -16571.926 -16571.926 275.14232 275.14232 13929.372 13929.372 -11093.837 -11093.837 22000 -16504.721 -16504.721 -16572.459 -16572.459 262.15072 262.15072 13922.716 13922.716 7622.8506 7622.8506 Loop time of 106.5 on 1 procs for 1000 steps with 2000 atoms Performance: 0.811 ns/day, 29.583 hours/ns, 9.390 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.18 | 106.18 | 106.18 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11129 | 0.11129 | 0.11129 | 0.0 | 0.10 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17149 | 0.17149 | 0.17149 | 0.0 | 0.16 Other | | 0.03661 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73989e+06 ave 1.73989e+06 max 1.73989e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739888 Ave neighs/atom = 869.944 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.000355169664, Press = 2.27342405229891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -16504.721 -16504.721 -16572.459 -16572.459 262.15072 262.15072 13922.716 13922.716 7622.8506 7622.8506 23000 -16503.547 -16503.547 -16572.949 -16572.949 268.5946 268.5946 13927.375 13927.375 -5428.7885 -5428.7885 Loop time of 103.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.837 ns/day, 28.684 hours/ns, 9.684 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.88 | 102.88 | 102.88 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13257 | 0.13257 | 0.13257 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21035 | 0.21035 | 0.21035 | 0.0 | 0.20 Other | | 0.03669 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74014e+06 ave 1.74014e+06 max 1.74014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740144 Ave neighs/atom = 870.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.974804459767, Press = -3.00792910628193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -16503.547 -16503.547 -16572.949 -16572.949 268.5946 268.5946 13927.375 13927.375 -5428.7885 -5428.7885 24000 -16500.371 -16500.371 -16571.82 -16571.82 276.5156 276.5156 13922.941 13922.941 7520.8048 7520.8048 Loop time of 99.3863 on 1 procs for 1000 steps with 2000 atoms Performance: 0.869 ns/day, 27.607 hours/ns, 10.062 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.085 | 99.085 | 99.085 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091956 | 0.091956 | 0.091956 | 0.0 | 0.09 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.19296 | 0.19296 | 0.19296 | 0.0 | 0.19 Other | | 0.01674 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74032e+06 ave 1.74032e+06 max 1.74032e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740316 Ave neighs/atom = 870.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.931422037523, Press = 5.49718097354059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -16500.371 -16500.371 -16571.82 -16571.82 276.5156 276.5156 13922.941 13922.941 7520.8048 7520.8048 25000 -16500.273 -16500.273 -16570.743 -16570.743 272.72788 272.72788 13926.429 13926.429 -2327.5726 -2327.5726 Loop time of 98.1822 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.273 hours/ns, 10.185 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.826 | 97.826 | 97.826 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13104 | 0.13104 | 0.13104 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18811 | 0.18811 | 0.18811 | 0.0 | 0.19 Other | | 0.03657 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74006e+06 ave 1.74006e+06 max 1.74006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740060 Ave neighs/atom = 870.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.962812174417, Press = -9.29787130556283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -16500.273 -16500.273 -16570.743 -16570.743 272.72788 272.72788 13926.429 13926.429 -2327.5726 -2327.5726 26000 -16502.645 -16502.645 -16572.742 -16572.742 271.28232 271.28232 13926.768 13926.768 -3437.5014 -3437.5014 Loop time of 92.1936 on 1 procs for 1000 steps with 2000 atoms Performance: 0.937 ns/day, 25.609 hours/ns, 10.847 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.873 | 91.873 | 91.873 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13046 | 0.13046 | 0.13046 | 0.0 | 0.14 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15332 | 0.15332 | 0.15332 | 0.0 | 0.17 Other | | 0.03672 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74026e+06 ave 1.74026e+06 max 1.74026e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740264 Ave neighs/atom = 870.132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.098833628638, Press = 4.72641109965458 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -16502.645 -16502.645 -16572.742 -16572.742 271.28232 271.28232 13926.768 13926.768 -3437.5014 -3437.5014 27000 -16500.471 -16500.471 -16571.151 -16571.151 273.53896 273.53896 13923.706 13923.706 5524.9295 5524.9295 Loop time of 89.1147 on 1 procs for 1000 steps with 2000 atoms Performance: 0.970 ns/day, 24.754 hours/ns, 11.221 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.774 | 88.774 | 88.774 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15223 | 0.15223 | 0.15223 | 0.0 | 0.17 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15206 | 0.15206 | 0.15206 | 0.0 | 0.17 Other | | 0.03624 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7399e+06 ave 1.7399e+06 max 1.7399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739904 Ave neighs/atom = 869.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.119210787107, Press = -1.95555360910119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -16500.471 -16500.471 -16571.151 -16571.151 273.53896 273.53896 13923.706 13923.706 5524.9295 5524.9295 28000 -16503.409 -16503.409 -16574.825 -16574.825 276.38541 276.38541 13927.807 13927.807 -6919.0967 -6919.0967 Loop time of 102.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.841 ns/day, 28.537 hours/ns, 9.734 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.3 | 102.3 | 102.3 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20139 | 0.20139 | 0.20139 | 0.0 | 0.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17394 | 0.17394 | 0.17394 | 0.0 | 0.17 Other | | 0.05654 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74006e+06 ave 1.74006e+06 max 1.74006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740056 Ave neighs/atom = 870.028 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.238901261811, Press = 0.506465747944726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -16503.409 -16503.409 -16574.825 -16574.825 276.38541 276.38541 13927.807 13927.807 -6919.0967 -6919.0967 29000 -16500.795 -16500.795 -16572.489 -16572.489 277.46612 277.46612 13920.358 13920.358 14700.787 14700.787 Loop time of 99.3535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.870 ns/day, 27.598 hours/ns, 10.065 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.025 | 99.025 | 99.025 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12087 | 0.12087 | 0.12087 | 0.0 | 0.12 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.17085 | 0.17085 | 0.17085 | 0.0 | 0.17 Other | | 0.03646 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73972e+06 ave 1.73972e+06 max 1.73972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739716 Ave neighs/atom = 869.858 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.263203103922, Press = 0.688776296278374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -16500.795 -16500.795 -16572.489 -16572.489 277.46612 277.46612 13920.358 13920.358 14700.787 14700.787 30000 -16503.252 -16503.252 -16571.483 -16571.483 264.06095 264.06095 13935.177 13935.177 -27453.326 -27453.326 Loop time of 96.8403 on 1 procs for 1000 steps with 2000 atoms Performance: 0.892 ns/day, 26.900 hours/ns, 10.326 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.44 | 96.44 | 96.44 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19075 | 0.19075 | 0.19075 | 0.0 | 0.20 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.16026 | 0.16026 | 0.16026 | 0.0 | 0.17 Other | | 0.04951 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74029e+06 ave 1.74029e+06 max 1.74029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740290 Ave neighs/atom = 870.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.239629091263, Press = -3.69391739132502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -16503.252 -16503.252 -16571.483 -16571.483 264.06095 264.06095 13935.177 13935.177 -27453.326 -27453.326 31000 -16501.402 -16501.402 -16572.894 -16572.894 276.68031 276.68031 13920.412 13920.412 14413.95 14413.95 Loop time of 95.5835 on 1 procs for 1000 steps with 2000 atoms Performance: 0.904 ns/day, 26.551 hours/ns, 10.462 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.198 | 95.198 | 95.198 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1778 | 0.1778 | 0.1778 | 0.0 | 0.19 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17059 | 0.17059 | 0.17059 | 0.0 | 0.18 Other | | 0.03663 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73939e+06 ave 1.73939e+06 max 1.73939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739390 Ave neighs/atom = 869.695 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.239485603919, Press = 3.25930770607454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -16501.402 -16501.402 -16572.894 -16572.894 276.68031 276.68031 13920.412 13920.412 14413.95 14413.95 32000 -16503.704 -16503.704 -16573.878 -16573.878 271.58243 271.58243 13928.141 13928.141 -7825.4642 -7825.4642 Loop time of 95.3092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.475 hours/ns, 10.492 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.897 | 94.897 | 94.897 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19539 | 0.19539 | 0.19539 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16072 | 0.16072 | 0.16072 | 0.0 | 0.17 Other | | 0.05655 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7404e+06 ave 1.7404e+06 max 1.7404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740396 Ave neighs/atom = 870.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.229584422656, Press = -2.25600814696947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -16503.704 -16503.704 -16573.878 -16573.878 271.58243 271.58243 13928.141 13928.141 -7825.4642 -7825.4642 33000 -16502.257 -16502.257 -16573.544 -16573.544 275.88856 275.88856 13924.287 13924.287 3563.6778 3563.6778 Loop time of 96.0781 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.688 hours/ns, 10.408 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.72 | 95.72 | 95.72 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17094 | 0.17094 | 0.17094 | 0.0 | 0.18 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17106 | 0.17106 | 0.17106 | 0.0 | 0.18 Other | | 0.01645 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73958e+06 ave 1.73958e+06 max 1.73958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739584 Ave neighs/atom = 869.792 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.310114416985, Press = 2.85977842275143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -16502.257 -16502.257 -16573.544 -16573.544 275.88856 275.88856 13924.287 13924.287 3563.6778 3563.6778 34000 -16499.011 -16499.011 -16571.724 -16571.724 281.40559 281.40559 13925.63 13925.63 -370.16035 -370.16035 Loop time of 93.6338 on 1 procs for 1000 steps with 2000 atoms Performance: 0.923 ns/day, 26.009 hours/ns, 10.680 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.235 | 93.235 | 93.235 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1911 | 0.1911 | 0.1911 | 0.0 | 0.20 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.14939 | 0.14939 | 0.14939 | 0.0 | 0.16 Other | | 0.05832 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74031e+06 ave 1.74031e+06 max 1.74031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740312 Ave neighs/atom = 870.156 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.334688793848, Press = -3.15137039770048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -16499.011 -16499.011 -16571.724 -16571.724 281.40559 281.40559 13925.63 13925.63 -370.16035 -370.16035 35000 -16504.717 -16504.717 -16575.145 -16575.145 272.56445 272.56445 13928.254 13928.254 -8133.3037 -8133.3037 Loop time of 89.8308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.962 ns/day, 24.953 hours/ns, 11.132 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.534 | 89.534 | 89.534 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11078 | 0.11078 | 0.11078 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1694 | 0.1694 | 0.1694 | 0.0 | 0.19 Other | | 0.01633 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73972e+06 ave 1.73972e+06 max 1.73972e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739722 Ave neighs/atom = 869.861 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.386199448144, Press = 6.54128462428657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -16504.717 -16504.717 -16575.145 -16575.145 272.56445 272.56445 13928.254 13928.254 -8133.3037 -8133.3037 36000 -16500.347 -16500.347 -16571.926 -16571.926 277.01687 277.01687 13922.433 13922.433 8876.7326 8876.7326 Loop time of 92.0466 on 1 procs for 1000 steps with 2000 atoms Performance: 0.939 ns/day, 25.568 hours/ns, 10.864 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.668 | 91.668 | 91.668 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091523 | 0.091523 | 0.091523 | 0.0 | 0.10 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27044 | 0.27044 | 0.27044 | 0.0 | 0.29 Other | | 0.01638 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73974e+06 ave 1.73974e+06 max 1.73974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739740 Ave neighs/atom = 869.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387196886157, Press = -2.24363614348725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -16500.347 -16500.347 -16571.926 -16571.926 277.01687 277.01687 13922.433 13922.433 8876.7326 8876.7326 37000 -16503.067 -16503.067 -16573.837 -16573.837 273.88753 273.88753 13928.456 13928.456 -8832.7213 -8832.7213 Loop time of 93.3176 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.922 hours/ns, 10.716 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.862 | 92.862 | 92.862 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17036 | 0.17036 | 0.17036 | 0.0 | 0.18 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.24931 | 0.24931 | 0.24931 | 0.0 | 0.27 Other | | 0.03628 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7404e+06 ave 1.7404e+06 max 1.7404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740400 Ave neighs/atom = 870.2 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.369472239448, Press = 1.48877257140395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -16503.067 -16503.067 -16573.837 -16573.837 273.88753 273.88753 13928.456 13928.456 -8832.7213 -8832.7213 38000 -16501.012 -16501.012 -16572.511 -16572.511 276.70922 276.70922 13921.745 13921.745 10609.921 10609.921 Loop time of 90.1429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.958 ns/day, 25.040 hours/ns, 11.094 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.745 | 89.745 | 89.745 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.12 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24976 | 0.24976 | 0.24976 | 0.0 | 0.28 Other | | 0.03638 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7399e+06 ave 1.7399e+06 max 1.7399e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739902 Ave neighs/atom = 869.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.358402835856, Press = 0.519694752758767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -16501.012 -16501.012 -16572.511 -16572.511 276.70922 276.70922 13921.745 13921.745 10609.921 10609.921 39000 -16503.11 -16503.11 -16572.069 -16572.069 266.87598 266.87598 13930.117 13930.117 -13057.806 -13057.806 Loop time of 93.3971 on 1 procs for 1000 steps with 2000 atoms Performance: 0.925 ns/day, 25.944 hours/ns, 10.707 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.952 | 92.952 | 92.952 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17081 | 0.17081 | 0.17081 | 0.0 | 0.18 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23726 | 0.23726 | 0.23726 | 0.0 | 0.25 Other | | 0.0365 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74048e+06 ave 1.74048e+06 max 1.74048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740480 Ave neighs/atom = 870.24 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.346551427274, Press = -0.389695872687064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -16503.11 -16503.11 -16572.069 -16572.069 266.87598 266.87598 13930.117 13930.117 -13057.806 -13057.806 40000 -16504.053 -16504.053 -16574.723 -16574.723 273.50033 273.50033 13915.6 13915.6 27909.163 27909.163 Loop time of 101.189 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.108 hours/ns, 9.882 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.74 | 100.74 | 100.74 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22123 | 0.22123 | 0.22123 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1887 | 0.1887 | 0.1887 | 0.0 | 0.19 Other | | 0.03616 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73983e+06 ave 1.73983e+06 max 1.73983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739830 Ave neighs/atom = 869.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.351189667937, Press = 4.1826814698299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -16504.053 -16504.053 -16574.723 -16574.723 273.50033 273.50033 13915.6 13915.6 27909.163 27909.163 41000 -16500.651 -16500.651 -16573.371 -16573.371 281.43517 281.43517 13931.765 13931.765 -17816.277 -17816.277 Loop time of 101.324 on 1 procs for 1000 steps with 2000 atoms Performance: 0.853 ns/day, 28.146 hours/ns, 9.869 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.79 | 100.79 | 100.79 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24349 | 0.24349 | 0.24349 | 0.0 | 0.24 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.2499 | 0.2499 | 0.2499 | 0.0 | 0.25 Other | | 0.03642 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74035e+06 ave 1.74035e+06 max 1.74035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740348 Ave neighs/atom = 870.174 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.356057772112, Press = -2.933193505084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -16500.651 -16500.651 -16573.371 -16573.371 281.43517 281.43517 13931.765 13931.765 -17816.277 -17816.277 42000 -16502.935 -16502.935 -16573.055 -16573.055 271.37077 271.37077 13923.292 13923.292 6049.4896 6049.4896 Loop time of 99.9631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.864 ns/day, 27.768 hours/ns, 10.004 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.644 | 99.644 | 99.644 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17335 | 0.17335 | 0.17335 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11025 | 0.11025 | 0.11025 | 0.0 | 0.11 Other | | 0.03526 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73951e+06 ave 1.73951e+06 max 1.73951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739514 Ave neighs/atom = 869.757 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373528884615, Press = 2.77606984030176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -16502.935 -16502.935 -16573.055 -16573.055 271.37077 271.37077 13923.292 13923.292 6049.4896 6049.4896 43000 -16499.976 -16499.976 -16572.539 -16572.539 280.8242 280.8242 13926.691 13926.691 -3230.6166 -3230.6166 Loop time of 101.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.854 ns/day, 28.112 hours/ns, 9.881 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 100.64 | 100.64 | 100.64 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24117 | 0.24117 | 0.24117 | 0.0 | 0.24 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25899 | 0.25899 | 0.25899 | 0.0 | 0.26 Other | | 0.0565 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7403e+06 ave 1.7403e+06 max 1.7403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740298 Ave neighs/atom = 870.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.440996601117, Press = -1.40343384675301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -16499.976 -16499.976 -16572.539 -16572.539 280.8242 280.8242 13926.691 13926.691 -3230.6166 -3230.6166 44000 -16502.611 -16502.611 -16572.837 -16572.837 271.78039 271.78039 13926.292 13926.292 -2703.7209 -2703.7209 Loop time of 94.2326 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.176 hours/ns, 10.612 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.835 | 93.835 | 93.835 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21079 | 0.21079 | 0.21079 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15056 | 0.15056 | 0.15056 | 0.0 | 0.16 Other | | 0.03625 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73996e+06 ave 1.73996e+06 max 1.73996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739956 Ave neighs/atom = 869.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.438380065137, Press = 2.41672673361363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -16502.611 -16502.611 -16572.837 -16572.837 271.78039 271.78039 13926.292 13926.292 -2703.7209 -2703.7209 45000 -16503.345 -16503.345 -16573.234 -16573.234 270.48027 270.48027 13920.907 13920.907 12770.526 12770.526 Loop time of 85.4034 on 1 procs for 1000 steps with 2000 atoms Performance: 1.012 ns/day, 23.723 hours/ns, 11.709 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.007 | 85.007 | 85.007 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15017 | 0.15017 | 0.15017 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18946 | 0.18946 | 0.18946 | 0.0 | 0.22 Other | | 0.05621 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73995e+06 ave 1.73995e+06 max 1.73995e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739954 Ave neighs/atom = 869.977 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.485956510952, Press = -1.61398168902757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -16503.345 -16503.345 -16573.234 -16573.234 270.48027 270.48027 13920.907 13920.907 12770.526 12770.526 46000 -16500.194 -16500.194 -16571.08 -16571.08 274.33583 274.33583 13933.416 13933.416 -22238.861 -22238.861 Loop time of 90.6788 on 1 procs for 1000 steps with 2000 atoms Performance: 0.953 ns/day, 25.189 hours/ns, 11.028 timesteps/s 48.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.239 | 90.239 | 90.239 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17144 | 0.17144 | 0.17144 | 0.0 | 0.19 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23782 | 0.23782 | 0.23782 | 0.0 | 0.26 Other | | 0.03083 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74029e+06 ave 1.74029e+06 max 1.74029e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740290 Ave neighs/atom = 870.145 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.508322020483, Press = 2.17400163117934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -16500.194 -16500.194 -16571.08 -16571.08 274.33583 274.33583 13933.416 13933.416 -22238.861 -22238.861 47000 -16504.157 -16504.157 -16574.023 -16574.023 270.38792 270.38792 13921.939 13921.939 9985.7474 9985.7474 Loop time of 93.2898 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.914 hours/ns, 10.719 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.883 | 92.883 | 92.883 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18907 | 0.18907 | 0.18907 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20099 | 0.20099 | 0.20099 | 0.0 | 0.22 Other | | 0.01632 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7396e+06 ave 1.7396e+06 max 1.7396e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739600 Ave neighs/atom = 869.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.503157891067, Press = 0.992623984525974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -16504.157 -16504.157 -16574.023 -16574.023 270.38792 270.38792 13921.939 13921.939 9985.7474 9985.7474 48000 -16500.578 -16500.578 -16570.252 -16570.252 269.64702 269.64702 13928.512 13928.512 -8242.934 -8242.934 Loop time of 93.8547 on 1 procs for 1000 steps with 2000 atoms Performance: 0.921 ns/day, 26.071 hours/ns, 10.655 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.386 | 93.386 | 93.386 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11086 | 0.11086 | 0.11086 | 0.0 | 0.12 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28103 | 0.28103 | 0.28103 | 0.0 | 0.30 Other | | 0.07646 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74027e+06 ave 1.74027e+06 max 1.74027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740268 Ave neighs/atom = 870.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.453540366822, Press = 0.12555420977557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -16500.578 -16500.578 -16570.252 -16570.252 269.64702 269.64702 13928.512 13928.512 -8242.934 -8242.934 49000 -16499.075 -16499.075 -16570.247 -16570.247 275.4414 275.4414 13921.751 13921.751 11245.33 11245.33 Loop time of 97.7313 on 1 procs for 1000 steps with 2000 atoms Performance: 0.884 ns/day, 27.148 hours/ns, 10.232 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.391 | 97.391 | 97.391 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13297 | 0.13297 | 0.13297 | 0.0 | 0.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17089 | 0.17089 | 0.17089 | 0.0 | 0.17 Other | | 0.03651 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73992e+06 ave 1.73992e+06 max 1.73992e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739920 Ave neighs/atom = 869.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.45359961183, Press = 2.05835103183368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -16499.075 -16499.075 -16570.247 -16570.247 275.4414 275.4414 13921.751 13921.751 11245.33 11245.33 50000 -16502.92 -16502.92 -16572.813 -16572.813 270.49307 270.49307 13930.88 13930.88 -15299.398 -15299.398 Loop time of 94.4471 on 1 procs for 1000 steps with 2000 atoms Performance: 0.915 ns/day, 26.235 hours/ns, 10.588 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.159 | 94.159 | 94.159 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.14 Other | | 0.03632 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7404e+06 ave 1.7404e+06 max 1.7404e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740396 Ave neighs/atom = 870.198 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.50057031391, Press = -2.04094096578004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -16502.92 -16502.92 -16572.813 -16572.813 270.49307 270.49307 13930.88 13930.88 -15299.398 -15299.398 51000 -16498.389 -16498.389 -16572.2 -16572.2 285.65711 285.65711 13920.529 13920.529 14230.114 14230.114 Loop time of 90.0138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.960 ns/day, 25.004 hours/ns, 11.109 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.68 | 89.68 | 89.68 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16546 | 0.16546 | 0.16546 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.15 Other | | 0.03675 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73987e+06 ave 1.73987e+06 max 1.73987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739866 Ave neighs/atom = 869.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.535815391866, Press = 4.7476166966985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -16498.389 -16498.389 -16572.2 -16572.2 285.65711 285.65711 13920.529 13920.529 14230.114 14230.114 52000 -16501.912 -16501.912 -16570.811 -16570.811 266.64644 266.64644 13926.498 13926.498 -2607.5886 -2607.5886 Loop time of 86.4915 on 1 procs for 1000 steps with 2000 atoms Performance: 0.999 ns/day, 24.025 hours/ns, 11.562 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.163 | 86.163 | 86.163 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14065 | 0.14065 | 0.14065 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.18 Other | | 0.03617 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74035e+06 ave 1.74035e+06 max 1.74035e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740352 Ave neighs/atom = 870.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.53776809468, Press = -0.661163395020881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -16501.912 -16501.912 -16570.811 -16570.811 266.64644 266.64644 13926.498 13926.498 -2607.5886 -2607.5886 53000 -16504.28 -16504.28 -16577.141 -16577.141 281.97871 281.97871 13925.293 13925.293 -26.2387 -26.2387 Loop time of 85.1214 on 1 procs for 1000 steps with 2000 atoms Performance: 1.015 ns/day, 23.645 hours/ns, 11.748 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.803 | 84.803 | 84.803 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090664 | 0.090664 | 0.090664 | 0.0 | 0.11 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.19172 | 0.19172 | 0.19172 | 0.0 | 0.23 Other | | 0.03631 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74005e+06 ave 1.74005e+06 max 1.74005e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740046 Ave neighs/atom = 870.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.528550470378, Press = 1.77120535189548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -16504.28 -16504.28 -16577.141 -16577.141 281.97871 281.97871 13925.293 13925.293 -26.2387 -26.2387 54000 -16501.064 -16501.064 -16570.718 -16570.718 269.56901 269.56901 13924.924 13924.924 2044.6681 2044.6681 Loop time of 81.103 on 1 procs for 1000 steps with 2000 atoms Performance: 1.065 ns/day, 22.529 hours/ns, 12.330 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.731 | 80.731 | 80.731 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14457 | 0.14457 | 0.14457 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.171 | 0.171 | 0.171 | 0.0 | 0.21 Other | | 0.05639 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73982e+06 ave 1.73982e+06 max 1.73982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739816 Ave neighs/atom = 869.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.467747561656, Press = -0.214989110226836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -16501.064 -16501.064 -16570.718 -16570.718 269.56901 269.56901 13924.924 13924.924 2044.6681 2044.6681 55000 -16504.672 -16504.672 -16573.7 -16573.7 267.1443 267.1443 13927.872 13927.872 -7133.3059 -7133.3059 Loop time of 84.7968 on 1 procs for 1000 steps with 2000 atoms Performance: 1.019 ns/day, 23.555 hours/ns, 11.793 timesteps/s 50.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.419 | 84.419 | 84.419 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1701 | 0.1701 | 0.1701 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17094 | 0.17094 | 0.17094 | 0.0 | 0.20 Other | | 0.03628 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74019e+06 ave 1.74019e+06 max 1.74019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740186 Ave neighs/atom = 870.093 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.443468218326, Press = 2.08155758014999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -16504.672 -16504.672 -16573.7 -16573.7 267.1443 267.1443 13927.872 13927.872 -7133.3059 -7133.3059 56000 -16502.219 -16502.219 -16572.394 -16572.394 271.58527 271.58527 13919.29 13919.29 17711.014 17711.014 Loop time of 82.652 on 1 procs for 1000 steps with 2000 atoms Performance: 1.045 ns/day, 22.959 hours/ns, 12.099 timesteps/s 52.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.375 | 82.375 | 82.375 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10964 | 0.10964 | 0.10964 | 0.0 | 0.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.16 Other | | 0.03651 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73974e+06 ave 1.73974e+06 max 1.73974e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739736 Ave neighs/atom = 869.868 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.418322156725, Press = -0.422151027225821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -16502.219 -16502.219 -16572.394 -16572.394 271.58527 271.58527 13919.29 13919.29 17711.014 17711.014 57000 -16504.392 -16504.392 -16574.345 -16574.345 270.72893 270.72893 13931.113 13931.113 -16294.247 -16294.247 Loop time of 82.2422 on 1 procs for 1000 steps with 2000 atoms Performance: 1.051 ns/day, 22.845 hours/ns, 12.159 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.935 | 81.935 | 81.935 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10988 | 0.10988 | 0.10988 | 0.0 | 0.13 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18144 | 0.18144 | 0.18144 | 0.0 | 0.22 Other | | 0.01631 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74042e+06 ave 1.74042e+06 max 1.74042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740422 Ave neighs/atom = 870.211 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.380816120702, Press = 0.842645896061834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -16504.392 -16504.392 -16574.345 -16574.345 270.72893 270.72893 13931.113 13931.113 -16294.247 -16294.247 58000 -16501.859 -16501.859 -16572.288 -16572.288 272.568 272.568 13920.971 13920.971 13138.226 13138.226 Loop time of 79.7765 on 1 procs for 1000 steps with 2000 atoms Performance: 1.083 ns/day, 22.160 hours/ns, 12.535 timesteps/s 53.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.329 | 79.329 | 79.329 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12981 | 0.12981 | 0.12981 | 0.0 | 0.16 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26194 | 0.26194 | 0.26194 | 0.0 | 0.33 Other | | 0.05625 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73919e+06 ave 1.73919e+06 max 1.73919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739190 Ave neighs/atom = 869.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.356221748157, Press = 1.29641467028252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -16501.859 -16501.859 -16572.288 -16572.288 272.568 272.568 13920.971 13920.971 13138.226 13138.226 59000 -16504.982 -16504.982 -16575.504 -16575.504 272.93004 272.93004 13930.061 13930.061 -13686.803 -13686.803 Loop time of 79.1982 on 1 procs for 1000 steps with 2000 atoms Performance: 1.091 ns/day, 22.000 hours/ns, 12.627 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.838 | 78.838 | 78.838 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13067 | 0.13067 | 0.13067 | 0.0 | 0.16 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21048 | 0.21048 | 0.21048 | 0.0 | 0.27 Other | | 0.0186 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74024e+06 ave 1.74024e+06 max 1.74024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740240 Ave neighs/atom = 870.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.323305177612, Press = -0.368862171922923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -16504.982 -16504.982 -16575.504 -16575.504 272.93004 272.93004 13930.061 13930.061 -13686.803 -13686.803 60000 -16501.26 -16501.26 -16572.579 -16572.579 276.00945 276.00945 13921.734 13921.734 10388.86 10388.86 Loop time of 97.6689 on 1 procs for 1000 steps with 2000 atoms Performance: 0.885 ns/day, 27.130 hours/ns, 10.239 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.283 | 97.283 | 97.283 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1911 | 0.1911 | 0.1911 | 0.0 | 0.20 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14869 | 0.14869 | 0.14869 | 0.0 | 0.15 Other | | 0.04641 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73982e+06 ave 1.73982e+06 max 1.73982e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739818 Ave neighs/atom = 869.909 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.302222450622, Press = 2.44887035144591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -16501.26 -16501.26 -16572.579 -16572.579 276.00945 276.00945 13921.734 13921.734 10388.86 10388.86 61000 -16503.135 -16503.135 -16574.716 -16574.716 277.02476 277.02476 13927.934 13927.934 -7213.1414 -7213.1414 Loop time of 94.2317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.917 ns/day, 26.175 hours/ns, 10.612 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.925 | 93.925 | 93.925 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090774 | 0.090774 | 0.090774 | 0.0 | 0.10 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19939 | 0.19939 | 0.19939 | 0.0 | 0.21 Other | | 0.01635 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74017e+06 ave 1.74017e+06 max 1.74017e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740174 Ave neighs/atom = 870.087 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.302162780188, Press = -1.42459072213035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -16503.135 -16503.135 -16574.716 -16574.716 277.02476 277.02476 13927.934 13927.934 -7213.1414 -7213.1414 62000 -16501.788 -16501.788 -16573.307 -16573.307 276.78705 276.78705 13924.307 13924.307 3196.6612 3196.6612 Loop time of 98.1964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.880 ns/day, 27.277 hours/ns, 10.184 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 97.86 | 97.86 | 97.86 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13071 | 0.13071 | 0.13071 | 0.0 | 0.13 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16895 | 0.16895 | 0.16895 | 0.0 | 0.17 Other | | 0.03638 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74001e+06 ave 1.74001e+06 max 1.74001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740014 Ave neighs/atom = 870.007 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.345635175919, Press = 3.46353982829822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -16501.788 -16501.788 -16573.307 -16573.307 276.78705 276.78705 13924.307 13924.307 3196.6612 3196.6612 63000 -16505.995 -16505.995 -16575.835 -16575.835 270.28563 270.28563 13924.153 13924.153 3064.5698 3064.5698 Loop time of 94.8436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.911 ns/day, 26.345 hours/ns, 10.544 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.347 | 94.347 | 94.347 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11079 | 0.11079 | 0.11079 | 0.0 | 0.12 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.30945 | 0.30945 | 0.30945 | 0.0 | 0.33 Other | | 0.0764 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73993e+06 ave 1.73993e+06 max 1.73993e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739930 Ave neighs/atom = 869.965 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.315687313032, Press = -0.826835018106869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -16505.995 -16505.995 -16575.835 -16575.835 270.28563 270.28563 13924.153 13924.153 3064.5698 3064.5698 64000 -16503.239 -16503.239 -16572.801 -16572.801 269.21331 269.21331 13926.658 13926.658 -3391.6571 -3391.6571 Loop time of 95.2297 on 1 procs for 1000 steps with 2000 atoms Performance: 0.907 ns/day, 26.453 hours/ns, 10.501 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.794 | 94.794 | 94.794 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090498 | 0.090498 | 0.090498 | 0.0 | 0.10 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26908 | 0.26908 | 0.26908 | 0.0 | 0.28 Other | | 0.07625 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74016e+06 ave 1.74016e+06 max 1.74016e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740164 Ave neighs/atom = 870.082 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.322363388849, Press = 1.43477459838859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -16503.239 -16503.239 -16572.801 -16572.801 269.21331 269.21331 13926.658 13926.658 -3391.6571 -3391.6571 65000 -16499.151 -16499.151 -16572.14 -16572.14 282.47558 282.47558 13924.542 13924.542 3254.4247 3254.4247 Loop time of 88.8816 on 1 procs for 1000 steps with 2000 atoms Performance: 0.972 ns/day, 24.689 hours/ns, 11.251 timesteps/s 49.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.525 | 88.525 | 88.525 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15088 | 0.15088 | 0.15088 | 0.0 | 0.17 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.16941 | 0.16941 | 0.16941 | 0.0 | 0.19 Other | | 0.03647 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73986e+06 ave 1.73986e+06 max 1.73986e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739860 Ave neighs/atom = 869.93 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.354961488114, Press = 0.124243642553782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -16499.151 -16499.151 -16572.14 -16572.14 282.47558 282.47558 13924.542 13924.542 3254.4247 3254.4247 66000 -16503.966 -16503.966 -16572.432 -16572.432 264.971 264.971 13927.94 13927.94 -7017.6149 -7017.6149 Loop time of 79.3287 on 1 procs for 1000 steps with 2000 atoms Performance: 1.089 ns/day, 22.036 hours/ns, 12.606 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.993 | 78.993 | 78.993 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17048 | 0.17048 | 0.17048 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12922 | 0.12922 | 0.12922 | 0.0 | 0.16 Other | | 0.03625 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74014e+06 ave 1.74014e+06 max 1.74014e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740144 Ave neighs/atom = 870.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.362588753754, Press = 0.823315093980347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -16503.966 -16503.966 -16572.432 -16572.432 264.971 264.971 13927.94 13927.94 -7017.6149 -7017.6149 67000 -16500.65 -16500.65 -16571.551 -16571.551 274.39512 274.39512 13917.66 13917.66 22443.446 22443.446 Loop time of 76.187 on 1 procs for 1000 steps with 2000 atoms Performance: 1.134 ns/day, 21.163 hours/ns, 13.126 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.936 | 75.936 | 75.936 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12442 | 0.12442 | 0.12442 | 0.0 | 0.16 Output | 2.1219e-05 | 2.1219e-05 | 2.1219e-05 | 0.0 | 0.00 Modify | 0.10977 | 0.10977 | 0.10977 | 0.0 | 0.14 Other | | 0.01634 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73997e+06 ave 1.73997e+06 max 1.73997e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739974 Ave neighs/atom = 869.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.366289297765, Press = 0.859582799617243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -16500.65 -16500.65 -16571.551 -16571.551 274.39512 274.39512 13917.66 13917.66 22443.446 22443.446 68000 -16503.201 -16503.201 -16572.077 -16572.077 266.55755 266.55755 13933.419 13933.419 -22349.197 -22349.197 Loop time of 79.953 on 1 procs for 1000 steps with 2000 atoms Performance: 1.081 ns/day, 22.209 hours/ns, 12.507 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.597 | 79.597 | 79.597 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13027 | 0.13027 | 0.13027 | 0.0 | 0.16 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.16955 | 0.16955 | 0.16955 | 0.0 | 0.21 Other | | 0.05636 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74051e+06 ave 1.74051e+06 max 1.74051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740514 Ave neighs/atom = 870.257 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.385597937662, Press = -0.238446897376792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -16503.201 -16503.201 -16572.077 -16572.077 266.55755 266.55755 13933.419 13933.419 -22349.197 -22349.197 69000 -16501.577 -16501.577 -16570.907 -16570.907 268.31424 268.31424 13921.493 13921.493 11865.213 11865.213 Loop time of 70.7713 on 1 procs for 1000 steps with 2000 atoms Performance: 1.221 ns/day, 19.659 hours/ns, 14.130 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.554 | 70.554 | 70.554 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090153 | 0.090153 | 0.090153 | 0.0 | 0.13 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.16 Other | | 0.01622 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73963e+06 ave 1.73963e+06 max 1.73963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739630 Ave neighs/atom = 869.815 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.40765087615, Press = 1.66673211706603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -16501.577 -16501.577 -16570.907 -16570.907 268.31424 268.31424 13921.493 13921.493 11865.213 11865.213 70000 -16502.959 -16502.959 -16574.074 -16574.074 275.22373 275.22373 13929.206 13929.206 -10534.389 -10534.389 Loop time of 69.4393 on 1 procs for 1000 steps with 2000 atoms Performance: 1.244 ns/day, 19.289 hours/ns, 14.401 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.199 | 69.199 | 69.199 | 0.0 | 99.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071415 | 0.071415 | 0.071415 | 0.0 | 0.10 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15194 | 0.15194 | 0.15194 | 0.0 | 0.22 Other | | 0.01643 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74028e+06 ave 1.74028e+06 max 1.74028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740278 Ave neighs/atom = 870.139 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.403643089967, Press = -0.257546993271227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -16502.959 -16502.959 -16574.074 -16574.074 275.22373 275.22373 13929.206 13929.206 -10534.389 -10534.389 71000 -16501.858 -16501.858 -16572.196 -16572.196 272.21568 272.21568 13922.092 13922.092 9635.4319 9635.4319 Loop time of 76.3347 on 1 procs for 1000 steps with 2000 atoms Performance: 1.132 ns/day, 21.204 hours/ns, 13.100 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.941 | 75.941 | 75.941 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18678 | 0.18678 | 0.18678 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19026 | 0.19026 | 0.19026 | 0.0 | 0.25 Other | | 0.01648 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73953e+06 ave 1.73953e+06 max 1.73953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739534 Ave neighs/atom = 869.767 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.4063323986, Press = 1.77235434372319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -16501.858 -16501.858 -16572.196 -16572.196 272.21568 272.21568 13922.092 13922.092 9635.4319 9635.4319 72000 -16498.687 -16498.687 -16569.178 -16569.178 272.80656 272.80656 13928.872 13928.872 -8762.9086 -8762.9086 Loop time of 83.1672 on 1 procs for 1000 steps with 2000 atoms Performance: 1.039 ns/day, 23.102 hours/ns, 12.024 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.86 | 82.86 | 82.86 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092445 | 0.092445 | 0.092445 | 0.0 | 0.11 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.17 Other | | 0.07638 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74024e+06 ave 1.74024e+06 max 1.74024e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740242 Ave neighs/atom = 870.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408992482964, Press = -1.2269893424502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -16498.687 -16498.687 -16569.178 -16569.178 272.80656 272.80656 13928.872 13928.872 -8762.9086 -8762.9086 73000 -16503.562 -16503.562 -16573.713 -16573.713 271.49302 271.49302 13922.654 13922.654 7902.4604 7902.4604 Loop time of 84.536 on 1 procs for 1000 steps with 2000 atoms Performance: 1.022 ns/day, 23.482 hours/ns, 11.829 timesteps/s 52.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.271 | 84.271 | 84.271 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10148 | 0.10148 | 0.10148 | 0.0 | 0.12 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.14699 | 0.14699 | 0.14699 | 0.0 | 0.17 Other | | 0.01616 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74e+06 ave 1.74e+06 max 1.74e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740000 Ave neighs/atom = 870 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.441585273484, Press = 4.12777494158297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -16503.562 -16503.562 -16573.713 -16573.713 271.49302 271.49302 13922.654 13922.654 7902.4604 7902.4604 74000 -16501.071 -16501.071 -16574.78 -16574.78 285.26047 285.26047 13925.453 13925.453 91.131214 91.131214 Loop time of 77.4429 on 1 procs for 1000 steps with 2000 atoms Performance: 1.116 ns/day, 21.512 hours/ns, 12.913 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.088 | 77.088 | 77.088 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13139 | 0.13139 | 0.13139 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20739 | 0.20739 | 0.20739 | 0.0 | 0.27 Other | | 0.01625 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74021e+06 ave 1.74021e+06 max 1.74021e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740212 Ave neighs/atom = 870.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.46137595683, Press = -0.590837718830358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -16501.071 -16501.071 -16574.78 -16574.78 285.26047 285.26047 13925.453 13925.453 91.131214 91.131214 75000 -16503.559 -16503.559 -16572.976 -16572.976 268.65155 268.65155 13926.647 13926.647 -3519.1537 -3519.1537 Loop time of 79.7278 on 1 procs for 1000 steps with 2000 atoms Performance: 1.084 ns/day, 22.147 hours/ns, 12.543 timesteps/s 54.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.489 | 79.489 | 79.489 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11095 | 0.11095 | 0.11095 | 0.0 | 0.14 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.11122 | 0.11122 | 0.11122 | 0.0 | 0.14 Other | | 0.01634 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73978e+06 ave 1.73978e+06 max 1.73978e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739776 Ave neighs/atom = 869.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.462190102202, Press = 1.65132219437831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -16503.559 -16503.559 -16572.976 -16572.976 268.65155 268.65155 13926.647 13926.647 -3519.1537 -3519.1537 76000 -16504.128 -16504.128 -16574.537 -16574.537 272.49027 272.49027 13923.208 13923.208 5858.7308 5858.7308 Loop time of 84.9569 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.599 hours/ns, 11.771 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.681 | 84.681 | 84.681 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15144 | 0.15144 | 0.15144 | 0.0 | 0.18 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10844 | 0.10844 | 0.10844 | 0.0 | 0.13 Other | | 0.0161 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74011e+06 ave 1.74011e+06 max 1.74011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740114 Ave neighs/atom = 870.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.445018829766, Press = 0.0667922063522334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -16504.128 -16504.128 -16574.537 -16574.537 272.49027 272.49027 13923.208 13923.208 5858.7308 5858.7308 77000 -16501.997 -16501.997 -16571.11 -16571.11 267.4738 267.4738 13929.069 13929.069 -9970.4794 -9970.4794 Loop time of 75.7637 on 1 procs for 1000 steps with 2000 atoms Performance: 1.140 ns/day, 21.045 hours/ns, 13.199 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.406 | 75.406 | 75.406 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15142 | 0.15142 | 0.15142 | 0.0 | 0.20 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.14987 | 0.14987 | 0.14987 | 0.0 | 0.20 Other | | 0.05612 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74019e+06 ave 1.74019e+06 max 1.74019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740192 Ave neighs/atom = 870.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.40524079323, Press = 1.2044532675695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -16501.997 -16501.997 -16571.11 -16571.11 267.4738 267.4738 13929.069 13929.069 -9970.4794 -9970.4794 78000 -16505.125 -16505.125 -16574.877 -16574.877 269.94876 269.94876 13915.873 13915.873 26850.012 26850.012 Loop time of 68.3907 on 1 procs for 1000 steps with 2000 atoms Performance: 1.263 ns/day, 18.997 hours/ns, 14.622 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.104 | 68.104 | 68.104 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16058 | 0.16058 | 0.16058 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10987 | 0.10987 | 0.10987 | 0.0 | 0.16 Other | | 0.01613 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74001e+06 ave 1.74001e+06 max 1.74001e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740010 Ave neighs/atom = 870.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.385139016401, Press = 0.82727881605644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -16505.125 -16505.125 -16574.877 -16574.877 269.94876 269.94876 13915.873 13915.873 26850.012 26850.012 79000 -16501.377 -16501.377 -16572.671 -16572.671 275.91524 275.91524 13933.058 13933.058 -21470.408 -21470.408 Loop time of 69.9824 on 1 procs for 1000 steps with 2000 atoms Performance: 1.235 ns/day, 19.440 hours/ns, 14.289 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.741 | 69.741 | 69.741 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13435 | 0.13435 | 0.13435 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090067 | 0.090067 | 0.090067 | 0.0 | 0.13 Other | | 0.01657 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74019e+06 ave 1.74019e+06 max 1.74019e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740192 Ave neighs/atom = 870.096 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396995579349, Press = 0.301190305456176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -16501.377 -16501.377 -16572.671 -16572.671 275.91524 275.91524 13933.058 13933.058 -21470.408 -21470.408 80000 -16503.379 -16503.379 -16573.48 -16573.48 271.29578 271.29578 13921.282 13921.282 11692.642 11692.642 Loop time of 70.899 on 1 procs for 1000 steps with 2000 atoms Performance: 1.219 ns/day, 19.694 hours/ns, 14.105 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.603 | 70.603 | 70.603 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1315 | 0.1315 | 0.1315 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1477 | 0.1477 | 0.1477 | 0.0 | 0.21 Other | | 0.01637 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73987e+06 ave 1.73987e+06 max 1.73987e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739872 Ave neighs/atom = 869.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.399050934596, Press = 1.52747436466315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -16503.379 -16503.379 -16573.48 -16573.48 271.29578 271.29578 13921.282 13921.282 11692.642 11692.642 81000 -16502.536 -16502.536 -16573.676 -16573.676 275.32148 275.32148 13928.746 13928.746 -9574.6166 -9574.6166 Loop time of 74.2895 on 1 procs for 1000 steps with 2000 atoms Performance: 1.163 ns/day, 20.636 hours/ns, 13.461 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.952 | 73.952 | 73.952 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11094 | 0.11094 | 0.11094 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17057 | 0.17057 | 0.17057 | 0.0 | 0.23 Other | | 0.0563 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.7402e+06 ave 1.7402e+06 max 1.7402e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740198 Ave neighs/atom = 870.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.397416332654, Press = 0.0176936542552115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -16502.536 -16502.536 -16573.676 -16573.676 275.32148 275.32148 13928.746 13928.746 -9574.6166 -9574.6166 82000 -16501.701 -16501.701 -16572.776 -16572.776 275.06717 275.06717 13923.022 13923.022 6622.5814 6622.5814 Loop time of 84.9147 on 1 procs for 1000 steps with 2000 atoms Performance: 1.017 ns/day, 23.587 hours/ns, 11.777 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.717 | 84.717 | 84.717 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071206 | 0.071206 | 0.071206 | 0.0 | 0.08 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.10992 | 0.10992 | 0.10992 | 0.0 | 0.13 Other | | 0.0163 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73977e+06 ave 1.73977e+06 max 1.73977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739768 Ave neighs/atom = 869.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367798943439, Press = 2.0449937177418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -16501.701 -16501.701 -16572.776 -16572.776 275.06717 275.06717 13923.022 13923.022 6622.5814 6622.5814 83000 -16503.139 -16503.139 -16574.524 -16574.524 276.26754 276.26754 13927.459 13927.459 -5934.955 -5934.955 Loop time of 77.9014 on 1 procs for 1000 steps with 2000 atoms Performance: 1.109 ns/day, 21.639 hours/ns, 12.837 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.584 | 77.584 | 77.584 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13124 | 0.13124 | 0.13124 | 0.0 | 0.17 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.16973 | 0.16973 | 0.16973 | 0.0 | 0.22 Other | | 0.01621 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74008e+06 ave 1.74008e+06 max 1.74008e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740076 Ave neighs/atom = 870.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373866568761, Press = -1.144203256658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -16503.139 -16503.139 -16574.524 -16574.524 276.26754 276.26754 13927.459 13927.459 -5934.955 -5934.955 84000 -16502.645 -16502.645 -16573.884 -16573.884 275.70412 275.70412 13926.154 13926.154 -2158.862 -2158.862 Loop time of 75.3682 on 1 procs for 1000 steps with 2000 atoms Performance: 1.146 ns/day, 20.936 hours/ns, 13.268 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.99 | 74.99 | 74.99 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.171 | 0.171 | 0.171 | 0.0 | 0.23 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.17032 | 0.17032 | 0.17032 | 0.0 | 0.23 Other | | 0.03639 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73965e+06 ave 1.73965e+06 max 1.73965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739650 Ave neighs/atom = 869.825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.365185949946, Press = 3.31347253642501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -16502.645 -16502.645 -16573.884 -16573.884 275.70412 275.70412 13926.154 13926.154 -2158.862 -2158.862 85000 -16502.197 -16502.197 -16572.935 -16572.935 273.76355 273.76355 13924.052 13924.052 3897.1775 3897.1775 Loop time of 69.3741 on 1 procs for 1000 steps with 2000 atoms Performance: 1.245 ns/day, 19.271 hours/ns, 14.415 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.136 | 69.136 | 69.136 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071213 | 0.071213 | 0.071213 | 0.0 | 0.10 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.13048 | 0.13048 | 0.13048 | 0.0 | 0.19 Other | | 0.03624 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74009e+06 ave 1.74009e+06 max 1.74009e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740086 Ave neighs/atom = 870.043 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376332896755, Press = 0.0515445804032348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -16502.197 -16502.197 -16572.935 -16572.935 273.76355 273.76355 13924.052 13924.052 3897.1775 3897.1775 86000 -16502.74 -16502.74 -16573.021 -16573.021 271.996 271.996 13927.496 13927.496 -5930.9773 -5930.9773 Loop time of 68.3114 on 1 procs for 1000 steps with 2000 atoms Performance: 1.265 ns/day, 18.975 hours/ns, 14.639 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.973 | 67.973 | 67.973 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11462 | 0.11462 | 0.11462 | 0.0 | 0.17 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20807 | 0.20807 | 0.20807 | 0.0 | 0.30 Other | | 0.01613 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74004e+06 ave 1.74004e+06 max 1.74004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740036 Ave neighs/atom = 870.018 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.368182586176, Press = 1.32387725537583 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -16502.74 -16502.74 -16573.021 -16573.021 271.996 271.996 13927.496 13927.496 -5930.9773 -5930.9773 87000 -16500.214 -16500.214 -16571.246 -16571.246 274.89928 274.89928 13923.252 13923.252 6366.6856 6366.6856 Loop time of 62.7859 on 1 procs for 1000 steps with 2000 atoms Performance: 1.376 ns/day, 17.441 hours/ns, 15.927 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.578 | 62.578 | 62.578 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080506 | 0.080506 | 0.080506 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.18 Other | | 0.01622 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73977e+06 ave 1.73977e+06 max 1.73977e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739772 Ave neighs/atom = 869.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367953061191, Press = 0.658953320497206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -16500.214 -16500.214 -16571.246 -16571.246 274.89928 274.89928 13923.252 13923.252 6366.6856 6366.6856 88000 -16502.85 -16502.85 -16573.881 -16573.881 274.89607 274.89607 13931.629 13931.629 -17721.74 -17721.74 Loop time of 63.6647 on 1 procs for 1000 steps with 2000 atoms Performance: 1.357 ns/day, 17.685 hours/ns, 15.707 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.487 | 63.487 | 63.487 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070137 | 0.070137 | 0.070137 | 0.0 | 0.11 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.091117 | 0.091117 | 0.091117 | 0.0 | 0.14 Other | | 0.01617 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74018e+06 ave 1.74018e+06 max 1.74018e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740184 Ave neighs/atom = 870.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.344547632633, Press = 0.77350345067903 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -16502.85 -16502.85 -16573.881 -16573.881 274.89607 274.89607 13931.629 13931.629 -17721.74 -17721.74 89000 -16504.701 -16504.701 -16573.623 -16573.623 266.7356 266.7356 13914.604 13914.604 30632.139 30632.139 Loop time of 65.8376 on 1 procs for 1000 steps with 2000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.599 | 65.599 | 65.599 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11081 | 0.11081 | 0.11081 | 0.0 | 0.17 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11126 | 0.11126 | 0.11126 | 0.0 | 0.17 Other | | 0.01628 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.73971e+06 ave 1.73971e+06 max 1.73971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1739714 Ave neighs/atom = 869.857 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.326915387302, Press = 1.92648483495516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -16504.701 -16504.701 -16573.623 -16573.623 266.7356 266.7356 13914.604 13914.604 30632.139 30632.139 90000 -16500.977 -16500.977 -16572.76 -16572.76 277.80741 277.80741 13929.887 13929.887 -12536.268 -12536.268 Loop time of 62.61 on 1 procs for 1000 steps with 2000 atoms Performance: 1.380 ns/day, 17.392 hours/ns, 15.972 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.332 | 62.332 | 62.332 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090282 | 0.090282 | 0.090282 | 0.0 | 0.14 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13142 | 0.13142 | 0.13142 | 0.0 | 0.21 Other | | 0.05632 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74031e+06 ave 1.74031e+06 max 1.74031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740314 Ave neighs/atom = 870.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.304598463471, Press = 0.285270593034332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -16500.977 -16500.977 -16572.76 -16572.76 277.80741 277.80741 13929.887 13929.887 -12536.268 -12536.268 91000 -16498.628 -16498.628 -16572.908 -16572.908 287.47101 287.47101 13922.874 13922.874 7540.1338 7540.1338 Loop time of 63.5457 on 1 procs for 1000 steps with 2000 atoms Performance: 1.360 ns/day, 17.652 hours/ns, 15.737 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.248 | 63.248 | 63.248 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15028 | 0.15028 | 0.15028 | 0.0 | 0.24 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11132 | 0.11132 | 0.11132 | 0.0 | 0.18 Other | | 0.03628 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74004e+06 ave 1.74004e+06 max 1.74004e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740044 Ave neighs/atom = 870.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.304720625419, Press = 1.68014516572898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.33 | 10.33 | 10.33 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -16498.628 -16498.628 -16572.908 -16572.908 287.47101 287.47101 13922.874 13922.874 7540.1338 7540.1338 92000 -16503.462 -16503.462 -16573.992 -16573.992 272.96025 272.96025 13927.62 13927.62 -6341.3565 -6341.3565 Loop time of 70.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 1.222 ns/day, 19.647 hours/ns, 14.138 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.472 | 70.472 | 70.472 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090652 | 0.090652 | 0.090652 | 0.0 | 0.13 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.15192 | 0.15192 | 0.15192 | 0.0 | 0.21 Other | | 0.01621 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12859 ave 12859 max 12859 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.74011e+06 ave 1.74011e+06 max 1.74011e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1740108 Ave neighs/atom = 870.054 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 13925.4658742199 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0