# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.24417295455933*${_u_distance} variable latticeconst_converted equal 5.24417295455933*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24417295455933 Lattice spacing in x,y,z = 5.24417 5.24417 5.24417 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4417 52.4417 52.4417) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000475168 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Shifted_Bernardes_1958HighCutoff_Ar__MO_242741380554_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144221.835764993 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*${_u_distance}) variable V0_metal equal 144221.835764993/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144221.835764993*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144221.835764993 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 21.9 ghost atom cutoff = 21.9 binsize = 10.95, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 21.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -223.54259 -223.54259 -354.39869 -354.39869 253.15 253.15 144221.84 144221.84 969.12945 969.12945 1000 -90.531394 -90.531394 -211.09983 -211.09983 233.24781 233.24781 196356.93 196356.93 1449.762 1449.762 Loop time of 259.276 on 1 procs for 1000 steps with 4000 atoms Performance: 0.333 ns/day, 72.021 hours/ns, 3.857 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.31 | 254.31 | 254.31 | 0.0 | 98.08 Neigh | 4.0403 | 4.0403 | 4.0403 | 0.0 | 1.56 Comm | 0.46338 | 0.46338 | 0.46338 | 0.0 | 0.18 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.35591 | 0.35591 | 0.35591 | 0.0 | 0.14 Other | | 0.106 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 17588 ave 17588 max 17588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3.6364e+06 ave 3.6364e+06 max 3.6364e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3636404 Ave neighs/atom = 909.101 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -90.531394 -90.531394 -211.09983 -211.09983 233.24781 233.24781 196356.93 196356.93 1449.762 1449.762 2000 -28.656808 -28.656808 -159.05951 -159.05951 252.27287 252.27287 257329.12 257329.12 711.58967 711.58967 Loop time of 182.843 on 1 procs for 1000 steps with 4000 atoms Performance: 0.473 ns/day, 50.790 hours/ns, 5.469 timesteps/s 37.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.45 | 178.45 | 178.45 | 0.0 | 97.60 Neigh | 3.4868 | 3.4868 | 3.4868 | 0.0 | 1.91 Comm | 0.29428 | 0.29428 | 0.29428 | 0.0 | 0.16 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.50685 | 0.50685 | 0.50685 | 0.0 | 0.28 Other | | 0.1044 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 15521 ave 15521 max 15521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.7682e+06 ave 2.7682e+06 max 2.7682e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2768200 Ave neighs/atom = 692.05 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -28.656808 -28.656808 -159.05951 -159.05951 252.27287 252.27287 257329.12 257329.12 711.58967 711.58967 3000 0.56787598 0.56787598 -129.68492 -129.68492 251.98286 251.98286 313177.82 313177.82 458.88077 458.88077 Loop time of 137.811 on 1 procs for 1000 steps with 4000 atoms Performance: 0.627 ns/day, 38.281 hours/ns, 7.256 timesteps/s 39.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.61 | 134.61 | 134.61 | 0.0 | 97.68 Neigh | 2.5087 | 2.5087 | 2.5087 | 0.0 | 1.82 Comm | 0.2139 | 0.2139 | 0.2139 | 0.0 | 0.16 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41638 | 0.41638 | 0.41638 | 0.0 | 0.30 Other | | 0.06331 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 13939 ave 13939 max 13939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2.24687e+06 ave 2.24687e+06 max 2.24687e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2246866 Ave neighs/atom = 561.716 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 0.56787598 0.56787598 -129.68492 -129.68492 251.98286 251.98286 313177.82 313177.82 458.88077 458.88077 4000 19.0747 19.0747 -110.91995 -110.91995 251.48346 251.48346 370860.09 370860.09 312.93687 312.93687 Loop time of 109.202 on 1 procs for 1000 steps with 4000 atoms Performance: 0.791 ns/day, 30.334 hours/ns, 9.157 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.05 | 107.05 | 107.05 | 0.0 | 98.03 Neigh | 1.5281 | 1.5281 | 1.5281 | 0.0 | 1.40 Comm | 0.20434 | 0.20434 | 0.20434 | 0.0 | 0.19 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.33547 | 0.33547 | 0.33547 | 0.0 | 0.31 Other | | 0.0826 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12881 ave 12881 max 12881 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.90806e+06 ave 1.90806e+06 max 1.90806e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1908064 Ave neighs/atom = 477.016 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 19.0747 19.0747 -110.91995 -110.91995 251.48346 251.48346 370860.09 370860.09 312.93687 312.93687 5000 35.647832 35.647832 -95.241605 -95.241605 253.21449 253.21449 434633.93 434633.93 252.55301 252.55301 Loop time of 86.7735 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.104 hours/ns, 11.524 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.787 | 84.787 | 84.787 | 0.0 | 97.71 Neigh | 1.2989 | 1.2989 | 1.2989 | 0.0 | 1.50 Comm | 0.19858 | 0.19858 | 0.19858 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.44684 | 0.44684 | 0.44684 | 0.0 | 0.51 Other | | 0.0422 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11967 ave 11967 max 11967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.63331e+06 ave 1.63331e+06 max 1.63331e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1633306 Ave neighs/atom = 408.327 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.461073022539, Press = 252.213029041343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.97 | 24.97 | 24.97 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 35.647832 35.647832 -95.241605 -95.241605 253.21449 253.21449 434633.93 434633.93 252.55301 252.55301 6000 49.915995 49.915995 -81.793692 -81.793692 254.80132 254.80132 506851.9 506851.9 211.23414 211.23414 Loop time of 76.7462 on 1 procs for 1000 steps with 4000 atoms Performance: 1.126 ns/day, 21.318 hours/ns, 13.030 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.82 | 74.82 | 74.82 | 0.0 | 97.49 Neigh | 1.4262 | 1.4262 | 1.4262 | 0.0 | 1.86 Comm | 0.13359 | 0.13359 | 0.13359 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.31544 | 0.31544 | 0.31544 | 0.0 | 0.41 Other | | 0.05144 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 11270 ave 11270 max 11270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.39544e+06 ave 1.39544e+06 max 1.39544e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1395440 Ave neighs/atom = 348.86 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.191259755539, Press = 230.370792431889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 49.915995 49.915995 -81.793692 -81.793692 254.80132 254.80132 506851.9 506851.9 211.23414 211.23414 7000 61.725105 61.725105 -71.205134 -71.205134 257.16256 257.16256 591385.83 591385.83 187.641 187.641 Loop time of 63.9743 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.771 hours/ns, 15.631 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.152 | 62.152 | 62.152 | 0.0 | 97.15 Neigh | 1.0799 | 1.0799 | 1.0799 | 0.0 | 1.69 Comm | 0.12993 | 0.12993 | 0.12993 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.5214 | 0.5214 | 0.5214 | 0.0 | 0.82 Other | | 0.09141 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10458 ave 10458 max 10458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20221e+06 ave 1.20221e+06 max 1.20221e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1202210 Ave neighs/atom = 300.553 Neighbor list builds = 15 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.143950451763, Press = 215.204852924074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 61.725105 61.725105 -71.205134 -71.205134 257.16256 257.16256 591385.83 591385.83 187.641 187.641 8000 70.190925 70.190925 -60.820314 -60.820314 253.45013 253.45013 689519.74 689519.74 153.25986 153.25986 Loop time of 54.9534 on 1 procs for 1000 steps with 4000 atoms Performance: 1.572 ns/day, 15.265 hours/ns, 18.197 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.292 | 53.292 | 53.292 | 0.0 | 96.98 Neigh | 1.1561 | 1.1561 | 1.1561 | 0.0 | 2.10 Comm | 0.085311 | 0.085311 | 0.085311 | 0.0 | 0.16 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37976 | 0.37976 | 0.37976 | 0.0 | 0.69 Other | | 0.04065 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9743 ave 9743 max 9743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02334e+06 ave 1.02334e+06 max 1.02334e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1023340 Ave neighs/atom = 255.835 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.210724867975, Press = 200.846371191672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 70.190925 70.190925 -60.820314 -60.820314 253.45013 253.45013 689519.74 689519.74 153.25986 153.25986 9000 78.439537 78.439537 -52.077807 -52.077807 252.49465 252.49465 803969.44 803969.44 140.7517 140.7517 Loop time of 48.1526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.794 ns/day, 13.376 hours/ns, 20.767 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.629 | 46.629 | 46.629 | 0.0 | 96.84 Neigh | 1.0228 | 1.0228 | 1.0228 | 0.0 | 2.12 Comm | 0.061804 | 0.061804 | 0.061804 | 0.0 | 0.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.37859 | 0.37859 | 0.37859 | 0.0 | 0.79 Other | | 0.06034 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9094 ave 9094 max 9094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 878456 ave 878456 max 878456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 878456 Ave neighs/atom = 219.614 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158789838298, Press = 187.916879421843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 78.439537 78.439537 -52.077807 -52.077807 252.49465 252.49465 803969.44 803969.44 140.7517 140.7517 10000 85.2731 85.2731 -46.089231 -46.089231 254.12934 254.12934 941019.26 941019.26 115.88099 115.88099 Loop time of 43.1708 on 1 procs for 1000 steps with 4000 atoms Performance: 2.001 ns/day, 11.992 hours/ns, 23.164 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.778 | 41.778 | 41.778 | 0.0 | 96.77 Neigh | 0.89685 | 0.89685 | 0.89685 | 0.0 | 2.08 Comm | 0.138 | 0.138 | 0.138 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27868 | 0.27868 | 0.27868 | 0.0 | 0.65 Other | | 0.07973 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8512 ave 8512 max 8512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 757316 ave 757316 max 757316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 757316 Ave neighs/atom = 189.329 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.194002976439, Press = 176.967419887096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 85.2731 85.2731 -46.089231 -46.089231 254.12934 254.12934 941019.26 941019.26 115.88099 115.88099 11000 93.97566 93.97566 -38.718771 -38.718771 256.70637 256.70637 1102177.7 1102177.7 114.74436 114.74436 Loop time of 35.8818 on 1 procs for 1000 steps with 4000 atoms Performance: 2.408 ns/day, 9.967 hours/ns, 27.869 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.61 | 34.61 | 34.61 | 0.0 | 96.45 Neigh | 0.70285 | 0.70285 | 0.70285 | 0.0 | 1.96 Comm | 0.11513 | 0.11513 | 0.11513 | 0.0 | 0.32 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.41452 | 0.41452 | 0.41452 | 0.0 | 1.16 Other | | 0.03963 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7898 ave 7898 max 7898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 646478 ave 646478 max 646478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 646478 Ave neighs/atom = 161.619 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.256318488213, Press = 166.894870827256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 93.97566 93.97566 -38.718771 -38.718771 256.70637 256.70637 1102177.7 1102177.7 114.74436 114.74436 12000 97.77027 97.77027 -34.090852 -34.090852 255.09428 255.09428 1293911.1 1293911.1 96.062129 96.062129 Loop time of 30.5478 on 1 procs for 1000 steps with 4000 atoms Performance: 2.828 ns/day, 8.486 hours/ns, 32.736 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.211 | 29.211 | 29.211 | 0.0 | 95.63 Neigh | 0.74068 | 0.74068 | 0.74068 | 0.0 | 2.42 Comm | 0.16187 | 0.16187 | 0.16187 | 0.0 | 0.53 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39471 | 0.39471 | 0.39471 | 0.0 | 1.29 Other | | 0.03912 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7382 ave 7382 max 7382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 550722 ave 550722 max 550722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 550722 Ave neighs/atom = 137.68 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.201806605365, Press = 157.649820047562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 97.77027 97.77027 -34.090852 -34.090852 255.09428 255.09428 1293911.1 1293911.1 96.062129 96.062129 13000 97.952623 97.952623 -28.843006 -28.843006 245.29474 245.29474 1520350.3 1520350.3 75.881413 75.881413 Loop time of 26.226 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.285 hours/ns, 38.130 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.058 | 25.058 | 25.058 | 0.0 | 95.55 Neigh | 0.67298 | 0.67298 | 0.67298 | 0.0 | 2.57 Comm | 0.11873 | 0.11873 | 0.11873 | 0.0 | 0.45 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31733 | 0.31733 | 0.31733 | 0.0 | 1.21 Other | | 0.05861 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6931 ave 6931 max 6931 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 470460 ave 470460 max 470460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 470460 Ave neighs/atom = 117.615 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.120612941418, Press = 149.043063534702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.98 | 24.98 | 24.98 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 97.952623 97.952623 -28.843006 -28.843006 245.29474 245.29474 1520350.3 1520350.3 75.881413 75.881413 14000 106.51758 106.51758 -24.647804 -24.647804 253.74833 253.74833 1785770.5 1785770.5 69.492559 69.492559 Loop time of 21.2204 on 1 procs for 1000 steps with 4000 atoms Performance: 4.072 ns/day, 5.895 hours/ns, 47.125 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.098 | 20.098 | 20.098 | 0.0 | 94.71 Neigh | 0.66246 | 0.66246 | 0.66246 | 0.0 | 3.12 Comm | 0.11591 | 0.11591 | 0.11591 | 0.0 | 0.55 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.32611 | 0.32611 | 0.32611 | 0.0 | 1.54 Other | | 0.01827 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6430 ave 6430 max 6430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 401106 ave 401106 max 401106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 401106 Ave neighs/atom = 100.276 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.142349967533, Press = 140.937741378695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 106.51758 106.51758 -24.647804 -24.647804 253.74833 253.74833 1785770.5 1785770.5 69.492559 69.492559 15000 110.41665 110.41665 -20.643094 -20.643094 253.54396 253.54396 2098164.1 2098164.1 61.007988 61.007988 Loop time of 16.4538 on 1 procs for 1000 steps with 4000 atoms Performance: 5.251 ns/day, 4.571 hours/ns, 60.776 timesteps/s 50.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.644 | 15.644 | 15.644 | 0.0 | 95.08 Neigh | 0.45183 | 0.45183 | 0.45183 | 0.0 | 2.75 Comm | 0.084478 | 0.084478 | 0.084478 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.25585 | 0.25585 | 0.25585 | 0.0 | 1.55 Other | | 0.01778 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5980 ave 5980 max 5980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 339524 ave 339524 max 339524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 339524 Ave neighs/atom = 84.881 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.144308442996, Press = 133.391121287445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 110.41665 110.41665 -20.643094 -20.643094 253.54396 253.54396 2098164.1 2098164.1 61.007988 61.007988 16000 113.38804 113.38804 -17.646882 -17.646882 253.49594 253.49594 2468553.3 2468553.3 52.984102 52.984102 Loop time of 14.7503 on 1 procs for 1000 steps with 4000 atoms Performance: 5.858 ns/day, 4.097 hours/ns, 67.795 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.835 | 13.835 | 13.835 | 0.0 | 93.79 Neigh | 0.5419 | 0.5419 | 0.5419 | 0.0 | 3.67 Comm | 0.060286 | 0.060286 | 0.060286 | 0.0 | 0.41 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25529 | 0.25529 | 0.25529 | 0.0 | 1.73 Other | | 0.05785 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5582 ave 5582 max 5582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 289030 ave 289030 max 289030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 289030 Ave neighs/atom = 72.2575 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.113566097398, Press = 126.430316409628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 113.38804 113.38804 -17.646882 -17.646882 253.49594 253.49594 2468553.3 2468553.3 52.984102 52.984102 17000 114.81282 114.81282 -15.24087 -15.24087 251.59767 251.59767 2904577.7 2904577.7 43.479068 43.479068 Loop time of 12.2941 on 1 procs for 1000 steps with 4000 atoms Performance: 7.028 ns/day, 3.415 hours/ns, 81.340 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.449 | 11.449 | 11.449 | 0.0 | 93.12 Neigh | 0.46275 | 0.46275 | 0.46275 | 0.0 | 3.76 Comm | 0.098159 | 0.098159 | 0.098159 | 0.0 | 0.80 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.21728 | 0.21728 | 0.21728 | 0.0 | 1.77 Other | | 0.06727 | | | 0.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5225 ave 5225 max 5225 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 246718 ave 246718 max 246718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 246718 Ave neighs/atom = 61.6795 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.064820327973, Press = 119.961105851338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 114.81282 114.81282 -15.24087 -15.24087 251.59767 251.59767 2904577.7 2904577.7 43.479068 43.479068 18000 116.88549 116.88549 -12.932611 -12.932611 251.14193 251.14193 3419027 3419027 38.045017 38.045017 Loop time of 10.5661 on 1 procs for 1000 steps with 4000 atoms Performance: 8.177 ns/day, 2.935 hours/ns, 94.643 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6523 | 9.6523 | 9.6523 | 0.0 | 91.35 Neigh | 0.43494 | 0.43494 | 0.43494 | 0.0 | 4.12 Comm | 0.075519 | 0.075519 | 0.075519 | 0.0 | 0.71 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.34623 | 0.34623 | 0.34623 | 0.0 | 3.28 Other | | 0.05701 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4828 ave 4828 max 4828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209032 ave 209032 max 209032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209032 Ave neighs/atom = 52.258 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.982865636413, Press = 113.961868398956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 24.99 | 24.99 | 24.99 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 116.88549 116.88549 -12.932611 -12.932611 251.14193 251.14193 3419027 3419027 38.045017 38.045017 19000 123.10631 123.10631 -11.400011 -11.400011 260.2116 260.2116 4021636.8 4021636.8 33.676517 33.676517 Loop time of 8.39225 on 1 procs for 1000 steps with 4000 atoms Performance: 10.295 ns/day, 2.331 hours/ns, 119.158 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7353 | 7.7353 | 7.7353 | 0.0 | 92.17 Neigh | 0.4095 | 0.4095 | 0.4095 | 0.0 | 4.88 Comm | 0.033499 | 0.033499 | 0.033499 | 0.0 | 0.40 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19722 | 0.19722 | 0.19722 | 0.0 | 2.35 Other | | 0.01674 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4541 ave 4541 max 4541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 177890 ave 177890 max 177890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 177890 Ave neighs/atom = 44.4725 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.957894149087, Press = 108.371012616666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 123.10631 123.10631 -11.400011 -11.400011 260.2116 260.2116 4021636.8 4021636.8 33.676517 33.676517 20000 120.00996 120.00996 -9.2975322 -9.2975322 250.15411 250.15411 4737696 4737696 28.07438 28.07438 Loop time of 7.33419 on 1 procs for 1000 steps with 4000 atoms Performance: 11.780 ns/day, 2.037 hours/ns, 136.348 timesteps/s 54.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6662 | 6.6662 | 6.6662 | 0.0 | 90.89 Neigh | 0.30294 | 0.30294 | 0.30294 | 0.0 | 4.13 Comm | 0.05143 | 0.05143 | 0.05143 | 0.0 | 0.70 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.29701 | 0.29701 | 0.29701 | 0.0 | 4.05 Other | | 0.01654 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4216 ave 4216 max 4216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 149938 ave 149938 max 149938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 149938 Ave neighs/atom = 37.4845 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.934831647117, Press = 103.213679102704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25 | 25 | 25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 120.00996 120.00996 -9.2975322 -9.2975322 250.15411 250.15411 4737696 4737696 28.07438 28.07438 21000 121.74212 121.74212 -8.0416544 -8.0416544 251.07552 251.07552 5582333.6 5582333.6 24.096665 24.096665 Loop time of 5.89784 on 1 procs for 1000 steps with 4000 atoms Performance: 14.649 ns/day, 1.638 hours/ns, 169.554 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2569 | 5.2569 | 5.2569 | 0.0 | 89.13 Neigh | 0.27884 | 0.27884 | 0.27884 | 0.0 | 4.73 Comm | 0.029592 | 0.029592 | 0.029592 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29632 | 0.29632 | 0.29632 | 0.0 | 5.02 Other | | 0.03613 | | | 0.61 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3928 ave 3928 max 3928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127230 ave 127230 max 127230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127230 Ave neighs/atom = 31.8075 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930615286265, Press = 98.4267052210736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 121.74212 121.74212 -8.0416544 -8.0416544 251.07552 251.07552 5582333.6 5582333.6 24.096665 24.096665 22000 123.12171 123.12171 -7.0559967 -7.0559967 251.8376 251.8376 6572510.7 6572510.7 20.213813 20.213813 Loop time of 5.06814 on 1 procs for 1000 steps with 4000 atoms Performance: 17.048 ns/day, 1.408 hours/ns, 197.311 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.3655 | 4.3655 | 4.3655 | 0.0 | 86.14 Neigh | 0.28442 | 0.28442 | 0.28442 | 0.0 | 5.61 Comm | 0.047826 | 0.047826 | 0.047826 | 0.0 | 0.94 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.3547 | 0.3547 | 0.3547 | 0.0 | 7.00 Other | | 0.0157 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3667 ave 3667 max 3667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 108642 ave 108642 max 108642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 108642 Ave neighs/atom = 27.1605 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.941961939483, Press = 93.9642820754687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.01 | 25.01 | 25.01 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 123.12171 123.12171 -7.0559967 -7.0559967 251.8376 251.8376 6572510.7 6572510.7 20.213813 20.213813 23000 126.72819 126.72819 -5.8135045 -5.8135045 256.4109 256.4109 7741368.3 7741368.3 17.760245 17.760245 Loop time of 4.70325 on 1 procs for 1000 steps with 4000 atoms Performance: 18.370 ns/day, 1.306 hours/ns, 212.619 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.074 | 4.074 | 4.074 | 0.0 | 86.62 Neigh | 0.27161 | 0.27161 | 0.27161 | 0.0 | 5.77 Comm | 0.046503 | 0.046503 | 0.046503 | 0.0 | 0.99 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29538 | 0.29538 | 0.29538 | 0.0 | 6.28 Other | | 0.01568 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3428 ave 3428 max 3428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 92632 ave 92632 max 92632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 92632 Ave neighs/atom = 23.158 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.972069076724, Press = 89.8226449226627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.02 | 25.02 | 25.02 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 126.72819 126.72819 -5.8135045 -5.8135045 256.4109 256.4109 7741368.3 7741368.3 17.760245 17.760245 24000 121.2811 121.2811 -5.2688149 -5.2688149 244.8194 244.8194 9114891.7 9114891.7 14.245244 14.245244 Loop time of 4.41438 on 1 procs for 1000 steps with 4000 atoms Performance: 19.572 ns/day, 1.226 hours/ns, 226.532 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.8745 | 3.8745 | 3.8745 | 0.0 | 87.77 Neigh | 0.23889 | 0.23889 | 0.23889 | 0.0 | 5.41 Comm | 0.044969 | 0.044969 | 0.044969 | 0.0 | 1.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21748 | 0.21748 | 0.21748 | 0.0 | 4.93 Other | | 0.0385 | | | 0.87 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3194 ave 3194 max 3194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78984 ave 78984 max 78984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78984 Ave neighs/atom = 19.746 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927218672442, Press = 85.9645993008018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 121.2811 121.2811 -5.2688149 -5.2688149 244.8194 244.8194 9114891.7 9114891.7 14.245244 14.245244 25000 126.95527 126.95527 -4.4367141 -4.4367141 254.1867 254.1867 10728824 10728824 12.853058 12.853058 Loop time of 3.29327 on 1 procs for 1000 steps with 4000 atoms Performance: 26.235 ns/day, 0.915 hours/ns, 303.649 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6921 | 2.6921 | 2.6921 | 0.0 | 81.75 Neigh | 0.24528 | 0.24528 | 0.24528 | 0.0 | 7.45 Comm | 0.084068 | 0.084068 | 0.084068 | 0.0 | 2.55 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.25684 | 0.25684 | 0.25684 | 0.0 | 7.80 Other | | 0.01492 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2952 ave 2952 max 2952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67216 ave 67216 max 67216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67216 Ave neighs/atom = 16.804 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919475709373, Press = 82.3733539486027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.03 | 25.03 | 25.03 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 126.95527 126.95527 -4.4367141 -4.4367141 254.1867 254.1867 10728824 10728824 12.853058 12.853058 26000 127.80994 127.80994 -3.8333706 -3.8333706 254.67292 254.67292 12634704 12634704 10.881451 10.881451 Loop time of 3.12726 on 1 procs for 1000 steps with 4000 atoms Performance: 27.628 ns/day, 0.869 hours/ns, 319.768 timesteps/s 59.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5677 | 2.5677 | 2.5677 | 0.0 | 82.11 Neigh | 0.23363 | 0.23363 | 0.23363 | 0.0 | 7.47 Comm | 0.042348 | 0.042348 | 0.042348 | 0.0 | 1.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.24862 | 0.24862 | 0.24862 | 0.0 | 7.95 Other | | 0.03488 | | | 1.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2798 ave 2798 max 2798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57178 ave 57178 max 57178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57178 Ave neighs/atom = 14.2945 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.914726402729, Press = 79.0287286810726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.04 | 25.04 | 25.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 127.80994 127.80994 -3.8333706 -3.8333706 254.67292 254.67292 12634704 12634704 10.881451 10.881451 27000 128.67988 128.67988 -3.2247584 -3.2247584 255.17847 255.17847 14873654 14873654 9.3210543 9.3210543 Loop time of 2.12434 on 1 procs for 1000 steps with 4000 atoms Performance: 40.671 ns/day, 0.590 hours/ns, 470.734 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7676 | 1.7676 | 1.7676 | 0.0 | 83.21 Neigh | 0.12574 | 0.12574 | 0.12574 | 0.0 | 5.92 Comm | 0.041376 | 0.041376 | 0.041376 | 0.0 | 1.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.175 | 0.175 | 0.175 | 0.0 | 8.24 Other | | 0.01457 | | | 0.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2585 ave 2585 max 2585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 48484 ave 48484 max 48484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 48484 Ave neighs/atom = 12.121 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.923219557599, Press = 75.9074316331872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.05 | 25.05 | 25.05 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 128.67988 128.67988 -3.2247584 -3.2247584 255.17847 255.17847 14873654 14873654 9.3210543 9.3210543 28000 128.11537 128.11537 -2.8925261 -2.8925261 253.44366 253.44366 17503602 17503602 7.79057 7.79057 Loop time of 2.63437 on 1 procs for 1000 steps with 4000 atoms Performance: 32.797 ns/day, 0.732 hours/ns, 379.598 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.1463 | 2.1463 | 2.1463 | 0.0 | 81.47 Neigh | 0.12846 | 0.12846 | 0.12846 | 0.0 | 4.88 Comm | 0.020276 | 0.020276 | 0.020276 | 0.0 | 0.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32507 | 0.32507 | 0.32507 | 0.0 | 12.34 Other | | 0.01422 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2429 ave 2429 max 2429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 41028 ave 41028 max 41028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 41028 Ave neighs/atom = 10.257 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.928886314874, Press = 72.9913518614595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.06 | 25.06 | 25.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 128.11537 128.11537 -2.8925261 -2.8925261 253.44366 253.44366 17503602 17503602 7.79057 7.79057 29000 130.91526 130.91526 -2.2278406 -2.2278406 257.57435 257.57435 20598040 20598040 6.8579796 6.8579796 Loop time of 2.65746 on 1 procs for 1000 steps with 4000 atoms Performance: 32.512 ns/day, 0.738 hours/ns, 376.300 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.0173 | 2.0173 | 2.0173 | 0.0 | 75.91 Neigh | 0.25324 | 0.25324 | 0.25324 | 0.0 | 9.53 Comm | 0.079515 | 0.079515 | 0.079515 | 0.0 | 2.99 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.29352 | 0.29352 | 0.29352 | 0.0 | 11.05 Other | | 0.01388 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2271 ave 2271 max 2271 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 34812 ave 34812 max 34812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 34812 Ave neighs/atom = 8.703 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.930679121889, Press = 70.2653991491325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.08 | 25.08 | 25.08 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 130.91526 130.91526 -2.2278406 -2.2278406 257.57435 257.57435 20598040 20598040 6.8579796 6.8579796 30000 129.37799 129.37799 -1.7761152 -1.7761152 253.72651 253.72651 24229987 24229987 5.7048532 5.7048532 Loop time of 1.95125 on 1 procs for 1000 steps with 4000 atoms Performance: 44.279 ns/day, 0.542 hours/ns, 512.492 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5316 | 1.5316 | 1.5316 | 0.0 | 78.49 Neigh | 0.15154 | 0.15154 | 0.15154 | 0.0 | 7.77 Comm | 0.058658 | 0.058658 | 0.058658 | 0.0 | 3.01 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.19572 | 0.19572 | 0.19572 | 0.0 | 10.03 Other | | 0.01375 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2137 ave 2137 max 2137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 29428 ave 29428 max 29428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 29428 Ave neighs/atom = 7.357 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.939543376569, Press = 67.7130105362184 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.09 | 25.09 | 25.09 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 129.37799 129.37799 -1.7761152 -1.7761152 253.72651 253.72651 24229987 24229987 5.7048532 5.7048532 31000 126.61579 126.61579 -1.5704067 -1.5704067 247.98488 247.98488 28485207 28485207 4.7947506 4.7947506 Loop time of 1.6449 on 1 procs for 1000 steps with 4000 atoms Performance: 52.526 ns/day, 0.457 hours/ns, 607.938 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.2129 | 1.2129 | 1.2129 | 0.0 | 73.73 Neigh | 0.13501 | 0.13501 | 0.13501 | 0.0 | 8.21 Comm | 0.018153 | 0.018153 | 0.018153 | 0.0 | 1.10 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26517 | 0.26517 | 0.26517 | 0.0 | 16.12 Other | | 0.01368 | | | 0.83 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2003 ave 2003 max 2003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 24824 ave 24824 max 24824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 24824 Ave neighs/atom = 6.206 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92991996403, Press = 65.3203951498727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.1 | 25.1 | 25.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 126.61579 126.61579 -1.5704067 -1.5704067 247.98488 247.98488 28485207 28485207 4.7947506 4.7947506 32000 129.39061 129.39061 -1.5000718 -1.5000718 253.2169 253.2169 33471309 33471309 4.1394441 4.1394441 Loop time of 1.05075 on 1 procs for 1000 steps with 4000 atoms Performance: 82.227 ns/day, 0.292 hours/ns, 951.705 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.78255 | 0.78255 | 0.78255 | 0.0 | 74.48 Neigh | 0.080545 | 0.080545 | 0.080545 | 0.0 | 7.67 Comm | 0.01687 | 0.01687 | 0.01687 | 0.0 | 1.61 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15701 | 0.15701 | 0.15701 | 0.0 | 14.94 Other | | 0.01374 | | | 1.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1891 ave 1891 max 1891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21022 ave 21022 max 21022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21022 Ave neighs/atom = 5.2555 Neighbor list builds = 34 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.918765084983, Press = 63.0755250028258 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.13 | 25.13 | 25.13 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 129.39061 129.39061 -1.5000718 -1.5000718 253.2169 253.2169 33471309 33471309 4.1394441 4.1394441 33000 129.32306 129.32306 -1.2887994 -1.2887994 252.67749 252.67749 39343092 39343092 3.5153389 3.5153389 Loop time of 1.2883 on 1 procs for 1000 steps with 4000 atoms Performance: 67.065 ns/day, 0.358 hours/ns, 776.215 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.83711 | 0.83711 | 0.83711 | 0.0 | 64.98 Neigh | 0.13583 | 0.13583 | 0.13583 | 0.0 | 10.54 Comm | 0.042426 | 0.042426 | 0.042426 | 0.0 | 3.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24012 | 0.24012 | 0.24012 | 0.0 | 18.64 Other | | 0.03278 | | | 2.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1797 ave 1797 max 1797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 17852 ave 17852 max 17852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 17852 Ave neighs/atom = 4.463 Neighbor list builds = 36 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93488663073, Press = 60.9673926345188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.16 | 25.16 | 25.16 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 129.32306 129.32306 -1.2887994 -1.2887994 252.67749 252.67749 39343092 39343092 3.5153389 3.5153389 34000 126.9173 126.9173 -1.0488271 -1.0488271 247.55914 247.55914 46226176 46226176 2.9455042 2.9455042 Loop time of 1.04267 on 1 procs for 1000 steps with 4000 atoms Performance: 82.864 ns/day, 0.290 hours/ns, 959.079 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77588 | 0.77588 | 0.77588 | 0.0 | 74.41 Neigh | 0.074605 | 0.074605 | 0.074605 | 0.0 | 7.16 Comm | 0.02575 | 0.02575 | 0.02575 | 0.0 | 2.47 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.15391 | 0.15391 | 0.15391 | 0.0 | 14.76 Other | | 0.0125 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1693 ave 1693 max 1693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15112 ave 15112 max 15112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15112 Ave neighs/atom = 3.778 Neighbor list builds = 38 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.94613686835, Press = 58.9844140434108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.18 | 25.18 | 25.18 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 126.9173 126.9173 -1.0488271 -1.0488271 247.55914 247.55914 46226176 46226176 2.9455042 2.9455042 35000 130.0678 130.0678 -0.95014084 -0.95014084 253.46309 253.46309 54238734 54238734 2.5462468 2.5462468 Loop time of 0.810508 on 1 procs for 1000 steps with 4000 atoms Performance: 106.600 ns/day, 0.225 hours/ns, 1233.794 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56108 | 0.56108 | 0.56108 | 0.0 | 69.23 Neigh | 0.069699 | 0.069699 | 0.069699 | 0.0 | 8.60 Comm | 0.015041 | 0.015041 | 0.015041 | 0.0 | 1.86 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.15185 | 0.15185 | 0.15185 | 0.0 | 18.74 Other | | 0.01281 | | | 1.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1589 ave 1589 max 1589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 12896 ave 12896 max 12896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 12896 Ave neighs/atom = 3.224 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.902203352279, Press = 57.1165193361695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.21 | 25.21 | 25.21 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 130.0678 130.0678 -0.95014084 -0.95014084 253.46309 253.46309 54238734 54238734 2.5462468 2.5462468 36000 130.45007 130.45007 -0.79213284 -0.79213284 253.89694 253.89694 63679190 63679190 2.1831079 2.1831079 Loop time of 0.971283 on 1 procs for 1000 steps with 4000 atoms Performance: 88.954 ns/day, 0.270 hours/ns, 1029.566 timesteps/s 78.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69538 | 0.69538 | 0.69538 | 0.0 | 71.59 Neigh | 0.067372 | 0.067372 | 0.067372 | 0.0 | 6.94 Comm | 0.014317 | 0.014317 | 0.014317 | 0.0 | 1.47 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.1821 | 0.1821 | 0.1821 | 0.0 | 18.75 Other | | 0.01209 | | | 1.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1490 ave 1490 max 1490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11106 ave 11106 max 11106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11106 Ave neighs/atom = 2.7765 Neighbor list builds = 40 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.897929685721, Press = 55.3561205919782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.25 | 25.25 | 25.25 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 130.45007 130.45007 -0.79213284 -0.79213284 253.89694 253.89694 63679190 63679190 2.1831079 2.1831079 37000 131.23428 131.23428 -0.53609514 -0.53609514 254.91873 254.91873 74737910 74737910 1.8957997 1.8957997 Loop time of 1.16071 on 1 procs for 1000 steps with 4000 atoms Performance: 74.437 ns/day, 0.322 hours/ns, 861.539 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80153 | 0.80153 | 0.80153 | 0.0 | 69.05 Neigh | 0.086478 | 0.086478 | 0.086478 | 0.0 | 7.45 Comm | 0.014196 | 0.014196 | 0.014196 | 0.0 | 1.22 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2465 | 0.2465 | 0.2465 | 0.0 | 21.24 Other | | 0.01197 | | | 1.03 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1410 ave 1410 max 1410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9512 ave 9512 max 9512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9512 Ave neighs/atom = 2.378 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.904575420845, Press = 53.6945538881053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.29 | 25.29 | 25.29 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 131.23428 131.23428 -0.53609514 -0.53609514 254.91873 254.91873 74737910 74737910 1.8957997 1.8957997 38000 130.49309 130.49309 -0.54733725 -0.54733725 253.50659 253.50659 87722860 87722860 1.5887577 1.5887577 Loop time of 1.25442 on 1 procs for 1000 steps with 4000 atoms Performance: 68.876 ns/day, 0.348 hours/ns, 797.179 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.80445 | 0.80445 | 0.80445 | 0.0 | 64.13 Neigh | 0.12875 | 0.12875 | 0.12875 | 0.0 | 10.26 Comm | 0.014211 | 0.014211 | 0.014211 | 0.0 | 1.13 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29483 | 0.29483 | 0.29483 | 0.0 | 23.50 Other | | 0.01215 | | | 0.97 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1336 ave 1336 max 1336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8092 ave 8092 max 8092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8092 Ave neighs/atom = 2.023 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.935585632096, Press = 52.1245286031747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.34 | 25.34 | 25.34 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 130.49309 130.49309 -0.54733725 -0.54733725 253.50659 253.50659 87722860 87722860 1.5887577 1.5887577 39000 128.02054 128.02054 -0.42929537 -0.42929537 248.49493 248.49493 1.0287315e+08 1.0287315e+08 1.3333654 1.3333654 Loop time of 1.30967 on 1 procs for 1000 steps with 4000 atoms Performance: 65.971 ns/day, 0.364 hours/ns, 763.550 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86681 | 0.86681 | 0.86681 | 0.0 | 66.19 Neigh | 0.066167 | 0.066167 | 0.066167 | 0.0 | 5.05 Comm | 0.033371 | 0.033371 | 0.033371 | 0.0 | 2.55 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33161 | 0.33161 | 0.33161 | 0.0 | 25.32 Other | | 0.01168 | | | 0.89 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1273 ave 1273 max 1273 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6834 ave 6834 max 6834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6834 Ave neighs/atom = 1.7085 Neighbor list builds = 44 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.92879502012, Press = 50.6388888454023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.44 | 25.44 | 25.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 128.02054 128.02054 -0.42929537 -0.42929537 248.49493 248.49493 1.0287315e+08 1.0287315e+08 1.3333654 1.3333654 40000 129.71799 129.71799 -0.44930307 -0.44930307 251.81746 251.81746 1.2056978e+08 1.2056978e+08 1.1531734 1.1531734 Loop time of 1.27526 on 1 procs for 1000 steps with 4000 atoms Performance: 67.751 ns/day, 0.354 hours/ns, 784.154 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.77793 | 0.77793 | 0.77793 | 0.0 | 61.00 Neigh | 0.12786 | 0.12786 | 0.12786 | 0.0 | 10.03 Comm | 0.033201 | 0.033201 | 0.033201 | 0.0 | 2.60 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.30458 | 0.30458 | 0.30458 | 0.0 | 23.88 Other | | 0.03166 | | | 2.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1189 ave 1189 max 1189 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5812 ave 5812 max 5812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5812 Ave neighs/atom = 1.453 Neighbor list builds = 47 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.911442914142, Press = 49.2317346892704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.47 | 25.47 | 25.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 129.71799 129.71799 -0.44930307 -0.44930307 251.81746 251.81746 1.2056978e+08 1.2056978e+08 1.1531734 1.1531734 41000 130.52304 130.52304 -0.47696628 -0.47696628 253.42839 253.42839 1.4134299e+08 1.4134299e+08 0.98502069 0.98502069 Loop time of 1.20738 on 1 procs for 1000 steps with 4000 atoms Performance: 71.560 ns/day, 0.335 hours/ns, 828.242 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63103 | 0.63103 | 0.63103 | 0.0 | 52.26 Neigh | 0.1396 | 0.1396 | 0.1396 | 0.0 | 11.56 Comm | 0.092995 | 0.092995 | 0.092995 | 0.0 | 7.70 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.33243 | 0.33243 | 0.33243 | 0.0 | 27.53 Other | | 0.01129 | | | 0.94 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1117 ave 1117 max 1117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4916 ave 4916 max 4916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4916 Ave neighs/atom = 1.229 Neighbor list builds = 49 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908191737043, Press = 47.8975670139171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 25.54 | 25.54 | 25.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 130.52304 130.52304 -0.47696628 -0.47696628 253.42839 253.42839 1.4134299e+08 1.4134299e+08 0.98502069 0.98502069 42000 130.76217 130.76217 -0.32184096 -0.32184096 253.5909 253.5909 1.6566244e+08 1.6566244e+08 0.84171248 0.84171248 Loop time of 1.13069 on 1 procs for 1000 steps with 4000 atoms Performance: 76.414 ns/day, 0.314 hours/ns, 884.416 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.60609 | 0.60609 | 0.60609 | 0.0 | 53.60 Neigh | 0.1062 | 0.1062 | 0.1062 | 0.0 | 9.39 Comm | 0.031834 | 0.031834 | 0.031834 | 0.0 | 2.82 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37573 | 0.37573 | 0.37573 | 0.0 | 33.23 Other | | 0.0108 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1060 ave 1060 max 1060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4164 ave 4164 max 4164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4164 Ave neighs/atom = 1.041 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 165662443.209687 A^3 has become larger than 144221835.764993 A^3. Aborting calculation. Total wall time: 0:21:39