# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.167413115501404*${_u_distance} variable latticeconst_converted equal 3.167413115501404*1 lattice bcc ${latticeconst_converted} lattice bcc 3.1674131155014 Lattice spacing in x,y,z = 3.16741 3.16741 3.16741 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.6741 31.6741 31.6741) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000324011 secs variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 # specify which KIM Model to use pair_style meam/spline pair_coeff * * ./SM_769176993156_000-files/b'coeff.Mo.meam.spline' Mo mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31777.0905924228 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*1*${_u_distance}) variable V0_metal equal 31777.0905924228/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31777.0905924228*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31777.0905924228 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.9 ghost atom cutoff = 7.9 binsize = 3.95, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/spline, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/spline, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 5.146 | 5.146 | 5.146 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13553.84 -13553.84 -13634.755 -13634.755 313.15 313.15 31777.091 31777.091 2719.7731 2719.7731 1000 -13472.054 -13472.054 -13551.766 -13551.766 308.49277 308.49277 31947.933 31947.933 -235.99335 -235.99335 Loop time of 150.273 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.742 hours/ns, 6.655 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.12 | 150.12 | 150.12 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024921 | 0.024921 | 0.024921 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.07 Other | | 0.02192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 136000 ave 136000 max 136000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 272000 ave 272000 max 272000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 272000 Ave neighs/atom = 136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13472.054 -13472.054 -13551.766 -13551.766 308.49277 308.49277 31947.933 31947.933 -235.99335 -235.99335 2000 -13470.245 -13470.245 -13548.116 -13548.116 301.36777 301.36777 31967.533 31967.533 -1853.5932 -1853.5932 Loop time of 149.41 on 1 procs for 1000 steps with 2000 atoms Performance: 0.578 ns/day, 41.503 hours/ns, 6.693 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.29 | 149.29 | 149.29 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0267 | 0.0267 | 0.0267 | 0.0 | 0.02 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.08434 | 0.08434 | 0.08434 | 0.0 | 0.06 Other | | 0.01194 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134934 ave 134934 max 134934 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269868 ave 269868 max 269868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269868 Ave neighs/atom = 134.934 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13470.245 -13470.245 -13548.116 -13548.116 301.36777 301.36777 31967.533 31967.533 -1853.5932 -1853.5932 3000 -13473.793 -13473.793 -13557.033 -13557.033 322.15014 322.15014 31959.19 31959.19 -1977.3213 -1977.3213 Loop time of 155.095 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.082 hours/ns, 6.448 timesteps/s 89.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.91 | 154.91 | 154.91 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026909 | 0.026909 | 0.026909 | 0.0 | 0.02 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.09 Other | | 0.01211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134638 ave 134638 max 134638 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269276 ave 269276 max 269276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269276 Ave neighs/atom = 134.638 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13473.793 -13473.793 -13557.033 -13557.033 322.15014 322.15014 31959.19 31959.19 -1977.3213 -1977.3213 4000 -13469.06 -13469.06 -13555.297 -13555.297 333.74841 333.74841 31917.94 31917.94 1675.024 1675.024 Loop time of 150.579 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.827 hours/ns, 6.641 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.46 | 150.46 | 150.46 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026781 | 0.026781 | 0.026781 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.08404 | 0.08404 | 0.08404 | 0.0 | 0.06 Other | | 0.01193 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135003 ave 135003 max 135003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270006 ave 270006 max 270006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270006 Ave neighs/atom = 135.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13469.06 -13469.06 -13555.297 -13555.297 333.74841 333.74841 31917.94 31917.94 1675.024 1675.024 5000 -13473.09 -13473.09 -13550.228 -13550.228 298.53348 298.53348 31904.549 31904.549 3476.7451 3476.7451 Loop time of 150.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.574 ns/day, 41.823 hours/ns, 6.642 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.44 | 150.44 | 150.44 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027078 | 0.027078 | 0.027078 | 0.0 | 0.02 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.084848 | 0.084848 | 0.084848 | 0.0 | 0.06 Other | | 0.01209 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135085 ave 135085 max 135085 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270170 ave 270170 max 270170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270170 Ave neighs/atom = 135.085 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 306.17773976322, Press = -30.0482424934588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13473.09 -13473.09 -13550.228 -13550.228 298.53348 298.53348 31904.549 31904.549 3476.7451 3476.7451 6000 -13471.019 -13471.019 -13553.506 -13553.506 319.23306 319.23306 31947.548 31947.548 -477.17325 -477.17325 Loop time of 150.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.576 ns/day, 41.687 hours/ns, 6.663 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.93 | 149.93 | 149.93 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026862 | 0.026862 | 0.026862 | 0.0 | 0.02 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.1083 | 0.1083 | 0.1083 | 0.0 | 0.07 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135011 ave 135011 max 135011 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270022 ave 270022 max 270022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270022 Ave neighs/atom = 135.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.827307893142, Press = -26.4631345682195 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13471.019 -13471.019 -13553.506 -13553.506 319.23306 319.23306 31947.548 31947.548 -477.17325 -477.17325 7000 -13473.633 -13473.633 -13559.868 -13559.868 333.7369 333.7369 31949.734 31949.734 -1286.5497 -1286.5497 Loop time of 154.699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.972 hours/ns, 6.464 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.55 | 154.55 | 154.55 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046923 | 0.046923 | 0.046923 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.090607 | 0.090607 | 0.090607 | 0.0 | 0.06 Other | | 0.01196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134945 ave 134945 max 134945 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269890 ave 269890 max 269890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269890 Ave neighs/atom = 134.945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.087912227486, Press = -15.2520799481828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13473.633 -13473.633 -13559.868 -13559.868 333.7369 333.7369 31949.734 31949.734 -1286.5497 -1286.5497 8000 -13470.787 -13470.787 -13549.189 -13549.189 303.42278 303.42278 31896.483 31896.483 3578.9551 3578.9551 Loop time of 150.299 on 1 procs for 1000 steps with 2000 atoms Performance: 0.575 ns/day, 41.750 hours/ns, 6.653 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 150.17 | 150.17 | 150.17 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026865 | 0.026865 | 0.026865 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.088286 | 0.088286 | 0.088286 | 0.0 | 0.06 Other | | 0.01206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135157 ave 135157 max 135157 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270314 ave 270314 max 270314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270314 Ave neighs/atom = 135.157 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.138040100195, Press = -22.6209853874058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13470.787 -13470.787 -13549.189 -13549.189 303.42278 303.42278 31896.483 31896.483 3578.9551 3578.9551 9000 -13472.075 -13472.075 -13554.205 -13554.205 317.85317 317.85317 31912.005 31912.005 2206.9895 2206.9895 Loop time of 146.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.589 ns/day, 40.754 hours/ns, 6.816 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 146.57 | 146.57 | 146.57 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026912 | 0.026912 | 0.026912 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10794 | 0.10794 | 0.10794 | 0.0 | 0.07 Other | | 0.01209 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134908 ave 134908 max 134908 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269816 ave 269816 max 269816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269816 Ave neighs/atom = 134.908 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.874565758791, Press = 6.58975396727967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13472.075 -13472.075 -13554.205 -13554.205 317.85317 317.85317 31912.005 31912.005 2206.9895 2206.9895 10000 -13475.327 -13475.327 -13552.587 -13552.587 299.00397 299.00397 31981.238 31981.238 -3263.1638 -3263.1638 Loop time of 149.348 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.486 hours/ns, 6.696 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 149.22 | 149.22 | 149.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027351 | 0.027351 | 0.027351 | 0.0 | 0.02 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.088323 | 0.088323 | 0.088323 | 0.0 | 0.06 Other | | 0.01199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4511 ave 4511 max 4511 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135110 ave 135110 max 135110 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270220 ave 270220 max 270220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270220 Ave neighs/atom = 135.11 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.166766117528, Press = 4.82491310196102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13475.327 -13475.327 -13552.587 -13552.587 299.00397 299.00397 31981.238 31981.238 -3263.1638 -3263.1638 11000 -13470.823 -13470.823 -13545.977 -13545.977 290.85284 290.85284 31940.984 31940.984 599.08977 599.08977 Loop time of 149.106 on 1 procs for 1000 steps with 2000 atoms Performance: 0.579 ns/day, 41.418 hours/ns, 6.707 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 148.98 | 148.98 | 148.98 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026824 | 0.026824 | 0.026824 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088837 | 0.088837 | 0.088837 | 0.0 | 0.06 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134853 ave 134853 max 134853 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269706 ave 269706 max 269706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269706 Ave neighs/atom = 134.853 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.058481106537, Press = -7.45031908773865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.151 | 5.151 | 5.151 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13470.823 -13470.823 -13545.977 -13545.977 290.85284 290.85284 31940.984 31940.984 599.08977 599.08977 12000 -13472.224 -13472.224 -13546.552 -13546.552 287.65712 287.65712 31900.678 31900.678 3520.9161 3520.9161 Loop time of 155.272 on 1 procs for 1000 steps with 2000 atoms Performance: 0.556 ns/day, 43.131 hours/ns, 6.440 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.14 | 155.14 | 155.14 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027031 | 0.027031 | 0.027031 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.08868 | 0.08868 | 0.08868 | 0.0 | 0.06 Other | | 0.01189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134728 ave 134728 max 134728 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269456 ave 269456 max 269456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269456 Ave neighs/atom = 134.728 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.209424357975, Press = -3.08106182878641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13472.224 -13472.224 -13546.552 -13546.552 287.65712 287.65712 31900.678 31900.678 3520.9161 3520.9161 13000 -13473.433 -13473.433 -13550.346 -13550.346 297.66105 297.66105 31926.272 31926.272 1318.9966 1318.9966 Loop time of 163.979 on 1 procs for 1000 steps with 2000 atoms Performance: 0.527 ns/day, 45.550 hours/ns, 6.098 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 163.82 | 163.82 | 163.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049109 | 0.049109 | 0.049109 | 0.0 | 0.03 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.093133 | 0.093133 | 0.093133 | 0.0 | 0.06 Other | | 0.01298 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4552 ave 4552 max 4552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134788 ave 134788 max 134788 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269576 ave 269576 max 269576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269576 Ave neighs/atom = 134.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.248676721023, Press = 2.08195077032392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13473.433 -13473.433 -13550.346 -13550.346 297.66105 297.66105 31926.272 31926.272 1318.9966 1318.9966 14000 -13473.285 -13473.285 -13552.826 -13552.826 307.83437 307.83437 31978.54 31978.54 -2924.729 -2924.729 Loop time of 157.098 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.638 hours/ns, 6.365 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.97 | 156.97 | 156.97 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027864 | 0.027864 | 0.027864 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090644 | 0.090644 | 0.090644 | 0.0 | 0.06 Other | | 0.01208 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134839 ave 134839 max 134839 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269678 ave 269678 max 269678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269678 Ave neighs/atom = 134.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.949340770634, Press = -4.22831668477071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13473.285 -13473.285 -13552.826 -13552.826 307.83437 307.83437 31978.54 31978.54 -2924.729 -2924.729 15000 -13472.802 -13472.802 -13551.486 -13551.486 304.51315 304.51315 31939.221 31939.221 217.51988 217.51988 Loop time of 158.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.545 ns/day, 44.038 hours/ns, 6.308 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.38 | 158.38 | 158.38 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0288 | 0.0288 | 0.0288 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.11155 | 0.11155 | 0.11155 | 0.0 | 0.07 Other | | 0.01258 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4450 ave 4450 max 4450 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134907 ave 134907 max 134907 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269814 ave 269814 max 269814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269814 Ave neighs/atom = 134.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.973786137351, Press = -4.78961543638809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13472.802 -13472.802 -13551.486 -13551.486 304.51315 304.51315 31939.221 31939.221 217.51988 217.51988 16000 -13473.001 -13473.001 -13554.774 -13554.774 316.46809 316.46809 31928.221 31928.221 569.09171 569.09171 Loop time of 152.72 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.422 hours/ns, 6.548 timesteps/s 93.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.59 | 152.59 | 152.59 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028279 | 0.028279 | 0.028279 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.090671 | 0.090671 | 0.090671 | 0.0 | 0.06 Other | | 0.01251 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4437 ave 4437 max 4437 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134802 ave 134802 max 134802 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269604 ave 269604 max 269604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269604 Ave neighs/atom = 134.802 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.813734759313, Press = -4.3734127896349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13473.001 -13473.001 -13554.774 -13554.774 316.46809 316.46809 31928.221 31928.221 569.09171 569.09171 17000 -13473.843 -13473.843 -13554.36 -13554.36 311.60767 311.60767 31931.765 31931.765 362.04047 362.04047 Loop time of 159.086 on 1 procs for 1000 steps with 2000 atoms Performance: 0.543 ns/day, 44.191 hours/ns, 6.286 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.91 | 158.91 | 158.91 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048096 | 0.048096 | 0.048096 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.07 Other | | 0.01274 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4501 ave 4501 max 4501 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134940 ave 134940 max 134940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269880 ave 269880 max 269880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269880 Ave neighs/atom = 134.94 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.850277106836, Press = 0.588814181839715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13473.843 -13473.843 -13554.36 -13554.36 311.60767 311.60767 31931.765 31931.765 362.04047 362.04047 18000 -13471.764 -13471.764 -13551.468 -13551.468 308.45917 308.45917 31980.565 31980.565 -2802.2593 -2802.2593 Loop time of 155.953 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.320 hours/ns, 6.412 timesteps/s 91.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.82 | 155.82 | 155.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028052 | 0.028052 | 0.028052 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.09229 | 0.09229 | 0.09229 | 0.0 | 0.06 Other | | 0.01247 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134974 ave 134974 max 134974 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269948 ave 269948 max 269948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269948 Ave neighs/atom = 134.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.758115825449, Press = -1.48549445601175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13471.764 -13471.764 -13551.468 -13551.468 308.45917 308.45917 31980.565 31980.565 -2802.2593 -2802.2593 19000 -13474.533 -13474.533 -13550.79 -13550.79 295.12277 295.12277 31962.526 31962.526 -1608.2598 -1608.2598 Loop time of 153.63 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.675 hours/ns, 6.509 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.46 | 153.46 | 153.46 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029018 | 0.029018 | 0.029018 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11097 | 0.11097 | 0.11097 | 0.0 | 0.07 Other | | 0.02591 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134748 ave 134748 max 134748 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269496 ave 269496 max 269496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269496 Ave neighs/atom = 134.748 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.736531817458, Press = -5.48205963210316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13474.533 -13474.533 -13550.79 -13550.79 295.12277 295.12277 31962.526 31962.526 -1608.2598 -1608.2598 20000 -13469.502 -13469.502 -13551.039 -13551.039 315.5574 315.5574 31919.396 31919.396 1959.0343 1959.0343 Loop time of 155.674 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.243 hours/ns, 6.424 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.52 | 155.52 | 155.52 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048594 | 0.048594 | 0.048594 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091276 | 0.091276 | 0.091276 | 0.0 | 0.06 Other | | 0.01268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4469 ave 4469 max 4469 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134761 ave 134761 max 134761 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269522 ave 269522 max 269522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269522 Ave neighs/atom = 134.761 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.676302839472, Press = -1.06131251205325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13469.502 -13469.502 -13551.039 -13551.039 315.5574 315.5574 31919.396 31919.396 1959.0343 1959.0343 21000 -13475.487 -13475.487 -13551.716 -13551.716 295.01335 295.01335 31936.681 31936.681 322.68521 322.68521 Loop time of 153.339 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.594 hours/ns, 6.521 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.21 | 153.21 | 153.21 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028486 | 0.028486 | 0.028486 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.090776 | 0.090776 | 0.090776 | 0.0 | 0.06 Other | | 0.01226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4498 ave 4498 max 4498 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134968 ave 134968 max 134968 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269936 ave 269936 max 269936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269936 Ave neighs/atom = 134.968 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.687506353748, Press = -0.128649672540471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13475.487 -13475.487 -13551.716 -13551.716 295.01335 295.01335 31936.681 31936.681 322.68521 322.68521 22000 -13471.501 -13471.501 -13551.618 -13551.618 310.06455 310.06455 31949.619 31949.619 -508.72277 -508.72277 Loop time of 157.462 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.740 hours/ns, 6.351 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.33 | 157.33 | 157.33 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029053 | 0.029053 | 0.029053 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092563 | 0.092563 | 0.092563 | 0.0 | 0.06 Other | | 0.01347 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4509 ave 4509 max 4509 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134860 ave 134860 max 134860 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269720 ave 269720 max 269720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269720 Ave neighs/atom = 134.86 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.680742361396, Press = -2.66771271897888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13471.501 -13471.501 -13551.618 -13551.618 310.06455 310.06455 31949.619 31949.619 -508.72277 -508.72277 23000 -13471.923 -13471.923 -13553.692 -13553.692 316.45413 316.45413 31955.311 31955.311 -1099.5998 -1099.5998 Loop time of 156.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.536 hours/ns, 6.380 timesteps/s 92.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.57 | 156.57 | 156.57 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028322 | 0.028322 | 0.028322 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.08 Other | | 0.01241 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134832 ave 134832 max 134832 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269664 ave 269664 max 269664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269664 Ave neighs/atom = 134.832 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.760621681564, Press = -3.94977332173138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13471.923 -13471.923 -13553.692 -13553.692 316.45413 316.45413 31955.311 31955.311 -1099.5998 -1099.5998 24000 -13467.301 -13467.301 -13550.904 -13550.904 323.55422 323.55422 31932.594 31932.594 839.92264 839.92264 Loop time of 157.379 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.716 hours/ns, 6.354 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.2 | 157.2 | 157.2 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030488 | 0.030488 | 0.030488 | 0.0 | 0.02 Output | 2.0981e-05 | 2.0981e-05 | 2.0981e-05 | 0.0 | 0.00 Modify | 0.13236 | 0.13236 | 0.13236 | 0.0 | 0.08 Other | | 0.01228 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4495 ave 4495 max 4495 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134983 ave 134983 max 134983 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269966 ave 269966 max 269966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269966 Ave neighs/atom = 134.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.969018357989, Press = -0.924447304647252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13467.301 -13467.301 -13550.904 -13550.904 323.55422 323.55422 31932.594 31932.594 839.92264 839.92264 25000 -13474.267 -13474.267 -13552.79 -13552.79 303.89387 303.89387 31951.995 31951.995 -1085.5821 -1085.5821 Loop time of 155.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.554 ns/day, 43.310 hours/ns, 6.414 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.77 | 155.77 | 155.77 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028318 | 0.028318 | 0.028318 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11051 | 0.11051 | 0.11051 | 0.0 | 0.07 Other | | 0.01242 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134957 ave 134957 max 134957 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269914 ave 269914 max 269914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269914 Ave neighs/atom = 134.957 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.078177290593, Press = -0.655940344340508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13474.267 -13474.267 -13552.79 -13552.79 303.89387 303.89387 31951.995 31951.995 -1085.5821 -1085.5821 26000 -13470.311 -13470.311 -13552.964 -13552.964 319.87772 319.87772 31978.294 31978.294 -2753.1963 -2753.1963 Loop time of 157.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.784 hours/ns, 6.344 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.46 | 157.46 | 157.46 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048482 | 0.048482 | 0.048482 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.10162 | 0.10162 | 0.10162 | 0.0 | 0.06 Other | | 0.01255 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4443 ave 4443 max 4443 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134811 ave 134811 max 134811 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269622 ave 269622 max 269622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269622 Ave neighs/atom = 134.811 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.063637553742, Press = -4.08657566287868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13470.311 -13470.311 -13552.964 -13552.964 319.87772 319.87772 31978.294 31978.294 -2753.1963 -2753.1963 27000 -13471.586 -13471.586 -13553.027 -13553.027 315.18648 315.18648 31897.851 31897.851 3439.3712 3439.3712 Loop time of 156.726 on 1 procs for 1000 steps with 2000 atoms Performance: 0.551 ns/day, 43.535 hours/ns, 6.381 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.59 | 156.59 | 156.59 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028251 | 0.028251 | 0.028251 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.092244 | 0.092244 | 0.092244 | 0.0 | 0.06 Other | | 0.01252 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134829 ave 134829 max 134829 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269658 ave 269658 max 269658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269658 Ave neighs/atom = 134.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.064756206132, Press = -1.88858297466677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13471.586 -13471.586 -13553.027 -13553.027 315.18648 315.18648 31897.851 31897.851 3439.3712 3439.3712 28000 -13470.864 -13470.864 -13551.337 -13551.337 311.43918 311.43918 31936.521 31936.521 282.74482 282.74482 Loop time of 156.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.453 hours/ns, 6.393 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.3 | 156.3 | 156.3 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028695 | 0.028695 | 0.028695 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.092602 | 0.092602 | 0.092602 | 0.0 | 0.06 Other | | 0.01281 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135119 ave 135119 max 135119 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270238 ave 270238 max 270238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270238 Ave neighs/atom = 135.119 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.252190084584, Press = 0.935323689111795 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13470.864 -13470.864 -13551.337 -13551.337 311.43918 311.43918 31936.521 31936.521 282.74482 282.74482 29000 -13474.325 -13474.325 -13554.67 -13554.67 310.94359 310.94359 31952.847 31952.847 -1193.8153 -1193.8153 Loop time of 156.986 on 1 procs for 1000 steps with 2000 atoms Performance: 0.550 ns/day, 43.607 hours/ns, 6.370 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.82 | 156.82 | 156.82 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036929 | 0.036929 | 0.036929 | 0.0 | 0.02 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.11594 | 0.11594 | 0.11594 | 0.0 | 0.07 Other | | 0.01347 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4472 ave 4472 max 4472 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134921 ave 134921 max 134921 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269842 ave 269842 max 269842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269842 Ave neighs/atom = 134.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.301835550243, Press = -0.968430865721337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13474.325 -13474.325 -13554.67 -13554.67 310.94359 310.94359 31952.847 31952.847 -1193.8153 -1193.8153 30000 -13471.722 -13471.722 -13554.523 -13554.523 320.44952 320.44952 31943.702 31943.702 -307.81842 -307.81842 Loop time of 157.381 on 1 procs for 1000 steps with 2000 atoms Performance: 0.549 ns/day, 43.717 hours/ns, 6.354 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.24 | 157.24 | 157.24 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02881 | 0.02881 | 0.02881 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.092837 | 0.092837 | 0.092837 | 0.0 | 0.06 Other | | 0.02255 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4402 ave 4402 max 4402 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269944 ave 269944 max 269944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269944 Ave neighs/atom = 134.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.295415777896, Press = -2.51118163109488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13471.722 -13471.722 -13554.523 -13554.523 320.44952 320.44952 31943.702 31943.702 -307.81842 -307.81842 31000 -13468.918 -13468.918 -13552.918 -13552.918 325.08701 325.08701 31921.346 31921.346 1708.0375 1708.0375 Loop time of 153.649 on 1 procs for 1000 steps with 2000 atoms Performance: 0.562 ns/day, 42.680 hours/ns, 6.508 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.51 | 153.51 | 153.51 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030101 | 0.030101 | 0.030101 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.095795 | 0.095795 | 0.095795 | 0.0 | 0.06 Other | | 0.01289 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4416 ave 4416 max 4416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135004 ave 135004 max 135004 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270008 ave 270008 max 270008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270008 Ave neighs/atom = 135.004 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.324733642488, Press = -1.1931545672606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13468.918 -13468.918 -13552.918 -13552.918 325.08701 325.08701 31921.346 31921.346 1708.0375 1708.0375 32000 -13473.427 -13473.427 -13553.331 -13553.331 309.23683 309.23683 31934.087 31934.087 486.79116 486.79116 Loop time of 155.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.557 ns/day, 43.075 hours/ns, 6.449 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.94 | 154.94 | 154.94 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028455 | 0.028455 | 0.028455 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.091229 | 0.091229 | 0.091229 | 0.0 | 0.06 Other | | 0.01218 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135038 ave 135038 max 135038 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270076 ave 270076 max 270076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270076 Ave neighs/atom = 135.038 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.426350336292, Press = 1.08547686156799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13473.427 -13473.427 -13553.331 -13553.331 309.23683 309.23683 31934.087 31934.087 486.79116 486.79116 33000 -13468.395 -13468.395 -13553.145 -13553.145 327.98971 327.98971 31996.021 31996.021 -3952.5581 -3952.5581 Loop time of 154.227 on 1 procs for 1000 steps with 2000 atoms Performance: 0.560 ns/day, 42.841 hours/ns, 6.484 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.1 | 154.1 | 154.1 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027979 | 0.027979 | 0.027979 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090535 | 0.090535 | 0.090535 | 0.0 | 0.06 Other | | 0.01256 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134939 ave 134939 max 134939 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269878 ave 269878 max 269878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269878 Ave neighs/atom = 134.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.49188395623, Press = -1.2336511943518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13468.395 -13468.395 -13553.145 -13553.145 327.98971 327.98971 31996.021 31996.021 -3952.5581 -3952.5581 34000 -13473.085 -13473.085 -13552.537 -13552.537 307.48587 307.48587 31935.791 31935.791 380.17264 380.17264 Loop time of 154.717 on 1 procs for 1000 steps with 2000 atoms Performance: 0.558 ns/day, 42.977 hours/ns, 6.463 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.55 | 154.55 | 154.55 | 0.0 | 99.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027958 | 0.027958 | 0.027958 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11134 | 0.11134 | 0.11134 | 0.0 | 0.07 Other | | 0.03223 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4397 ave 4397 max 4397 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134890 ave 134890 max 134890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269780 ave 269780 max 269780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269780 Ave neighs/atom = 134.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.551919227138, Press = -2.17620190848448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13473.085 -13473.085 -13552.537 -13552.537 307.48587 307.48587 31935.791 31935.791 380.17264 380.17264 35000 -13470.515 -13470.515 -13552.983 -13552.983 319.16072 319.16072 31932.306 31932.306 995.76742 995.76742 Loop time of 156.542 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.484 hours/ns, 6.388 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.4 | 156.4 | 156.4 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028956 | 0.028956 | 0.028956 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.10263 | 0.10263 | 0.10263 | 0.0 | 0.07 Other | | 0.01268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4461 ave 4461 max 4461 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135019 ave 135019 max 135019 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270038 ave 270038 max 270038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270038 Ave neighs/atom = 135.019 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.557282767082, Press = -1.43050627362272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13470.515 -13470.515 -13552.983 -13552.983 319.16072 319.16072 31932.306 31932.306 995.76742 995.76742 36000 -13473.282 -13473.282 -13556.632 -13556.632 322.5734 322.5734 31938.262 31938.262 -105.07046 -105.07046 Loop time of 151.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.570 ns/day, 42.078 hours/ns, 6.601 timesteps/s 94.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 151.35 | 151.35 | 151.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027948 | 0.027948 | 0.027948 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.091322 | 0.091322 | 0.091322 | 0.0 | 0.06 Other | | 0.01239 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134971 ave 134971 max 134971 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269942 ave 269942 max 269942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269942 Ave neighs/atom = 134.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.595976346801, Press = -0.480418598115302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13473.282 -13473.282 -13556.632 -13556.632 322.5734 322.5734 31938.262 31938.262 -105.07046 -105.07046 37000 -13470.107 -13470.107 -13554.315 -13554.315 325.8926 325.8926 31945.535 31945.535 -281.62163 -281.62163 Loop time of 153.352 on 1 procs for 1000 steps with 2000 atoms Performance: 0.563 ns/day, 42.598 hours/ns, 6.521 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 153.2 | 153.2 | 153.2 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028534 | 0.028534 | 0.028534 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11194 | 0.11194 | 0.11194 | 0.0 | 0.07 Other | | 0.01247 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4429 ave 4429 max 4429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135086 ave 135086 max 135086 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270172 ave 270172 max 270172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270172 Ave neighs/atom = 135.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.57999367115, Press = 0.173747097499042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13470.107 -13470.107 -13554.315 -13554.315 325.8926 325.8926 31945.535 31945.535 -281.62163 -281.62163 38000 -13468.314 -13468.314 -13549.532 -13549.532 314.32542 314.32542 31978.919 31978.919 -2420.9892 -2420.9892 Loop time of 156.396 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.443 hours/ns, 6.394 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.24 | 156.24 | 156.24 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028462 | 0.028462 | 0.028462 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.092371 | 0.092371 | 0.092371 | 0.0 | 0.06 Other | | 0.03276 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4414 ave 4414 max 4414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135034 ave 135034 max 135034 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270068 ave 270068 max 270068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270068 Ave neighs/atom = 135.034 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.619365772095, Press = -1.78153755201139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13468.314 -13468.314 -13549.532 -13549.532 314.32542 314.32542 31978.919 31978.919 -2420.9892 -2420.9892 39000 -13472.871 -13472.871 -13552.906 -13552.906 309.74482 309.74482 31926.282 31926.282 1018.5757 1018.5757 Loop time of 156.389 on 1 procs for 1000 steps with 2000 atoms Performance: 0.552 ns/day, 43.441 hours/ns, 6.394 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.26 | 156.26 | 156.26 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029016 | 0.029016 | 0.029016 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091646 | 0.091646 | 0.091646 | 0.0 | 0.06 Other | | 0.01243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4396 ave 4396 max 4396 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134790 ave 134790 max 134790 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269580 ave 269580 max 269580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269580 Ave neighs/atom = 134.79 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.643527845814, Press = -2.83836111191279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13472.871 -13472.871 -13552.906 -13552.906 309.74482 309.74482 31926.282 31926.282 1018.5757 1018.5757 40000 -13468.648 -13468.648 -13554.524 -13554.524 332.34941 332.34941 31917.628 31917.628 1832.4776 1832.4776 Loop time of 154.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.559 ns/day, 42.952 hours/ns, 6.467 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 154.49 | 154.49 | 154.49 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028772 | 0.028772 | 0.028772 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.092836 | 0.092836 | 0.092836 | 0.0 | 0.06 Other | | 0.01283 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4435 ave 4435 max 4435 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269954 ave 269954 max 269954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269954 Ave neighs/atom = 134.977 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.674746464066, Press = -0.117696681951323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13468.648 -13468.648 -13554.524 -13554.524 332.34941 332.34941 31917.628 31917.628 1832.4776 1832.4776 41000 -13471.236 -13471.236 -13550.77 -13550.77 307.80316 307.80316 31931.45 31931.45 1118.7623 1118.7623 Loop time of 156.215 on 1 procs for 1000 steps with 2000 atoms Performance: 0.553 ns/day, 43.393 hours/ns, 6.401 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.06 | 156.06 | 156.06 | 0.0 | 99.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049703 | 0.049703 | 0.049703 | 0.0 | 0.03 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.092349 | 0.092349 | 0.092349 | 0.0 | 0.06 Other | | 0.01272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135106 ave 135106 max 135106 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270212 ave 270212 max 270212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270212 Ave neighs/atom = 135.106 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.71603503304, Press = -0.137109906048533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13471.236 -13471.236 -13550.77 -13550.77 307.80316 307.80316 31931.45 31931.45 1118.7623 1118.7623 42000 -13474.095 -13474.095 -13552.133 -13552.133 302.01501 302.01501 31949.725 31949.725 -564.03116 -564.03116 Loop time of 157.772 on 1 procs for 1000 steps with 2000 atoms Performance: 0.548 ns/day, 43.825 hours/ns, 6.338 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.64 | 157.64 | 157.64 | 0.0 | 99.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028745 | 0.028745 | 0.028745 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.091667 | 0.091667 | 0.091667 | 0.0 | 0.06 Other | | 0.01293 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4439 ave 4439 max 4439 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134984 ave 134984 max 134984 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269968 ave 269968 max 269968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269968 Ave neighs/atom = 134.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.73179166481, Press = -1.39714899749472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13474.095 -13474.095 -13552.133 -13552.133 302.01501 302.01501 31949.725 31949.725 -564.03116 -564.03116 43000 -13468.88 -13468.88 -13552.292 -13552.292 322.81272 322.81272 31953.764 31953.764 -766.2654 -766.2654 Loop time of 152.564 on 1 procs for 1000 steps with 2000 atoms Performance: 0.566 ns/day, 42.379 hours/ns, 6.555 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.42 | 152.42 | 152.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028253 | 0.028253 | 0.028253 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1024 | 0.1024 | 0.1024 | 0.0 | 0.07 Other | | 0.01268 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4446 ave 4446 max 4446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134912 ave 134912 max 134912 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269824 ave 269824 max 269824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269824 Ave neighs/atom = 134.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788660620248, Press = -1.41541901730981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13468.88 -13468.88 -13552.292 -13552.292 322.81272 322.81272 31953.764 31953.764 -766.2654 -766.2654 44000 -13470.877 -13470.877 -13552.002 -13552.002 313.96379 313.96379 31944.281 31944.281 -128.70207 -128.70207 Loop time of 144.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.597 ns/day, 40.208 hours/ns, 6.908 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.62 | 144.62 | 144.62 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029053 | 0.029053 | 0.029053 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.092137 | 0.092137 | 0.092137 | 0.0 | 0.06 Other | | 0.01272 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4425 ave 4425 max 4425 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269800 ave 269800 max 269800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269800 Ave neighs/atom = 134.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.805838283359, Press = -1.00769234984982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13470.877 -13470.877 -13552.002 -13552.002 313.96379 313.96379 31944.281 31944.281 -128.70207 -128.70207 45000 -13473.036 -13473.036 -13552.082 -13552.082 305.91655 305.91655 31937.679 31937.679 387.91559 387.91559 Loop time of 142.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.694 hours/ns, 6.998 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.76 | 142.76 | 142.76 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028338 | 0.028338 | 0.028338 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.091985 | 0.091985 | 0.091985 | 0.0 | 0.06 Other | | 0.0126 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4431 ave 4431 max 4431 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134948 ave 134948 max 134948 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269896 ave 269896 max 269896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269896 Ave neighs/atom = 134.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.832686519424, Press = -0.806191748056695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13473.036 -13473.036 -13552.082 -13552.082 305.91655 305.91655 31937.679 31937.679 387.91559 387.91559 46000 -13469.764 -13469.764 -13551.539 -13551.539 316.47531 316.47531 31946.657 31946.657 -193.59274 -193.59274 Loop time of 143.136 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.760 hours/ns, 6.986 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143 | 143 | 143 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028334 | 0.028334 | 0.028334 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.091195 | 0.091195 | 0.091195 | 0.0 | 0.06 Other | | 0.01269 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134950 ave 134950 max 134950 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269900 ave 269900 max 269900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269900 Ave neighs/atom = 134.95 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.906246763153, Press = -0.765721203189771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13469.764 -13469.764 -13551.539 -13551.539 316.47531 316.47531 31946.657 31946.657 -193.59274 -193.59274 47000 -13471.915 -13471.915 -13551.885 -13551.885 309.49341 309.49341 31944.82 31944.82 -263.74397 -263.74397 Loop time of 142.824 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.673 hours/ns, 7.002 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.69 | 142.69 | 142.69 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028505 | 0.028505 | 0.028505 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091284 | 0.091284 | 0.091284 | 0.0 | 0.06 Other | | 0.01282 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4486 ave 4486 max 4486 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134910 ave 134910 max 134910 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269820 ave 269820 max 269820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269820 Ave neighs/atom = 134.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.937235078462, Press = -1.35739960865725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13471.915 -13471.915 -13551.885 -13551.885 309.49341 309.49341 31944.82 31944.82 -263.74397 -263.74397 48000 -13470.907 -13470.907 -13551.547 -13551.547 312.08493 312.08493 31915.276 31915.276 2060.1522 2060.1522 Loop time of 142.51 on 1 procs for 1000 steps with 2000 atoms Performance: 0.606 ns/day, 39.586 hours/ns, 7.017 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.38 | 142.38 | 142.38 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028096 | 0.028096 | 0.028096 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.091278 | 0.091278 | 0.091278 | 0.0 | 0.06 Other | | 0.01279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4415 ave 4415 max 4415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134952 ave 134952 max 134952 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269904 ave 269904 max 269904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269904 Ave neighs/atom = 134.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.017825403368, Press = -1.28841226161596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13470.907 -13470.907 -13551.547 -13551.547 312.08493 312.08493 31915.276 31915.276 2060.1522 2060.1522 49000 -13470.057 -13470.057 -13551.538 -13551.538 315.34211 315.34211 31925.005 31925.005 1430.8515 1430.8515 Loop time of 142.976 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.716 hours/ns, 6.994 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.84 | 142.84 | 142.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029109 | 0.029109 | 0.029109 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.090759 | 0.090759 | 0.090759 | 0.0 | 0.06 Other | | 0.01248 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4519 ave 4519 max 4519 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134925 ave 134925 max 134925 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269850 ave 269850 max 269850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269850 Ave neighs/atom = 134.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.03488172846, Press = 0.509507952988732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13470.057 -13470.057 -13551.538 -13551.538 315.34211 315.34211 31925.005 31925.005 1430.8515 1430.8515 50000 -13474.608 -13474.608 -13554.077 -13554.077 307.55229 307.55229 31984.622 31984.622 -3478.0468 -3478.0468 Loop time of 143.186 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.774 hours/ns, 6.984 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.05 | 143.05 | 143.05 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028996 | 0.028996 | 0.028996 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.09012 | 0.09012 | 0.09012 | 0.0 | 0.06 Other | | 0.01249 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4442 ave 4442 max 4442 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134888 ave 134888 max 134888 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269776 ave 269776 max 269776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269776 Ave neighs/atom = 134.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.025194192558, Press = -0.770414326946798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13474.608 -13474.608 -13554.077 -13554.077 307.55229 307.55229 31984.622 31984.622 -3478.0468 -3478.0468 51000 -13471.008 -13471.008 -13549.941 -13549.941 305.48118 305.48118 31943.065 31943.065 74.504698 74.504698 Loop time of 144.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.598 ns/day, 40.134 hours/ns, 6.921 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.35 | 144.35 | 144.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028879 | 0.028879 | 0.028879 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.09249 | 0.09249 | 0.09249 | 0.0 | 0.06 Other | | 0.01309 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4420 ave 4420 max 4420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134890 ave 134890 max 134890 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269780 ave 269780 max 269780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269780 Ave neighs/atom = 134.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.986061047226, Press = -1.41718585830176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13471.008 -13471.008 -13549.941 -13549.941 305.48118 305.48118 31943.065 31943.065 74.504698 74.504698 52000 -13472.339 -13472.339 -13554.181 -13554.181 316.73807 316.73807 31934.313 31934.313 387.93934 387.93934 Loop time of 142.929 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.702 hours/ns, 6.996 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.8 | 142.8 | 142.8 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028628 | 0.028628 | 0.028628 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.091192 | 0.091192 | 0.091192 | 0.0 | 0.06 Other | | 0.01267 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134872 ave 134872 max 134872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269744 ave 269744 max 269744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269744 Ave neighs/atom = 134.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.997423794434, Press = -1.02658063454689 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13472.339 -13472.339 -13554.181 -13554.181 316.73807 316.73807 31934.313 31934.313 387.93934 387.93934 53000 -13475.805 -13475.805 -13554.737 -13554.737 305.47253 305.47253 31947.157 31947.157 -810.77151 -810.77151 Loop time of 143.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.958 hours/ns, 6.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.72 | 143.72 | 143.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029116 | 0.029116 | 0.029116 | 0.0 | 0.02 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.091678 | 0.091678 | 0.091678 | 0.0 | 0.06 Other | | 0.01288 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4479 ave 4479 max 4479 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134985 ave 134985 max 134985 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269970 ave 269970 max 269970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269970 Ave neighs/atom = 134.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.982893201213, Press = -0.399189685797446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13475.805 -13475.805 -13554.737 -13554.737 305.47253 305.47253 31947.157 31947.157 -810.77151 -810.77151 54000 -13471.098 -13471.098 -13553.939 -13553.939 320.60572 320.60572 31972.939 31972.939 -2610.7991 -2610.7991 Loop time of 143.356 on 1 procs for 1000 steps with 2000 atoms Performance: 0.603 ns/day, 39.821 hours/ns, 6.976 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.22 | 143.22 | 143.22 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028629 | 0.028629 | 0.028629 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.09245 | 0.09245 | 0.09245 | 0.0 | 0.06 Other | | 0.01279 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4432 ave 4432 max 4432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134928 ave 134928 max 134928 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269856 ave 269856 max 269856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269856 Ave neighs/atom = 134.928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938182580968, Press = -1.0179687750551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13471.098 -13471.098 -13553.939 -13553.939 320.60572 320.60572 31972.939 31972.939 -2610.7991 -2610.7991 55000 -13472.666 -13472.666 -13552.816 -13552.816 310.18534 310.18534 31937.374 31937.374 91.58423 91.58423 Loop time of 143.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.848 hours/ns, 6.971 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.32 | 143.32 | 143.32 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028831 | 0.028831 | 0.028831 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.091678 | 0.091678 | 0.091678 | 0.0 | 0.06 Other | | 0.01299 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134870 ave 134870 max 134870 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269740 ave 269740 max 269740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269740 Ave neighs/atom = 134.87 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.906639418366, Press = -3.09286842322584 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13472.666 -13472.666 -13552.816 -13552.816 310.18534 310.18534 31937.374 31937.374 91.58423 91.58423 56000 -13470.979 -13470.979 -13553.42 -13553.42 319.0564 319.0564 31897.224 31897.224 3216.6179 3216.6179 Loop time of 143.803 on 1 procs for 1000 steps with 2000 atoms Performance: 0.601 ns/day, 39.945 hours/ns, 6.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.67 | 143.67 | 143.67 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029379 | 0.029379 | 0.029379 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.094049 | 0.094049 | 0.094049 | 0.0 | 0.07 Other | | 0.013 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134961 ave 134961 max 134961 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269922 ave 269922 max 269922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269922 Ave neighs/atom = 134.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909213376802, Press = -0.499323441073893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13470.979 -13470.979 -13553.42 -13553.42 319.0564 319.0564 31897.224 31897.224 3216.6179 3216.6179 57000 -13473.895 -13473.895 -13551.747 -13551.747 301.29551 301.29551 31943.847 31943.847 -74.840803 -74.840803 Loop time of 143.076 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.743 hours/ns, 6.989 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.94 | 142.94 | 142.94 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030051 | 0.030051 | 0.030051 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.091404 | 0.091404 | 0.091404 | 0.0 | 0.06 Other | | 0.01284 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4475 ave 4475 max 4475 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135024 ave 135024 max 135024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270048 ave 270048 max 270048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270048 Ave neighs/atom = 135.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.960594055944, Press = 0.447945804717536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13473.895 -13473.895 -13551.747 -13551.747 301.29551 301.29551 31943.847 31943.847 -74.840803 -74.840803 58000 -13471.603 -13471.603 -13551.857 -13551.857 310.59248 310.59248 31966.324 31966.324 -1879.3485 -1879.3485 Loop time of 142.738 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.650 hours/ns, 7.006 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.61 | 142.61 | 142.61 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028687 | 0.028687 | 0.028687 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.091343 | 0.091343 | 0.091343 | 0.0 | 0.06 Other | | 0.0127 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134941 ave 134941 max 134941 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269882 ave 269882 max 269882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269882 Ave neighs/atom = 134.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.958284167761, Press = -0.71102952002939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13471.603 -13471.603 -13551.857 -13551.857 310.59248 310.59248 31966.324 31966.324 -1879.3485 -1879.3485 59000 -13469.587 -13469.587 -13550.347 -13550.347 312.54677 312.54677 31940.394 31940.394 356.6995 356.6995 Loop time of 142.955 on 1 procs for 1000 steps with 2000 atoms Performance: 0.604 ns/day, 39.710 hours/ns, 6.995 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.82 | 142.82 | 142.82 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027824 | 0.027824 | 0.027824 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090928 | 0.090928 | 0.090928 | 0.0 | 0.06 Other | | 0.01266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4449 ave 4449 max 4449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134862 ave 134862 max 134862 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269724 ave 269724 max 269724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269724 Ave neighs/atom = 134.862 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.967467946099, Press = -0.851114462905125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13469.587 -13469.587 -13550.347 -13550.347 312.54677 312.54677 31940.394 31940.394 356.6995 356.6995 60000 -13473.384 -13473.384 -13554.626 -13554.626 314.41675 314.41675 31945.011 31945.011 -647.43311 -647.43311 Loop time of 144.054 on 1 procs for 1000 steps with 2000 atoms Performance: 0.600 ns/day, 40.015 hours/ns, 6.942 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.92 | 143.92 | 143.92 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029207 | 0.029207 | 0.029207 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.09127 | 0.09127 | 0.09127 | 0.0 | 0.06 Other | | 0.0126 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4471 ave 4471 max 4471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134941 ave 134941 max 134941 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269882 ave 269882 max 269882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269882 Ave neighs/atom = 134.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.975762008966, Press = -1.00055387991136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13473.384 -13473.384 -13554.626 -13554.626 314.41675 314.41675 31945.011 31945.011 -647.43311 -647.43311 61000 -13475.366 -13475.366 -13555.325 -13555.325 309.45331 309.45331 31913.965 31913.965 1701.5663 1701.5663 Loop time of 143.555 on 1 procs for 1000 steps with 2000 atoms Performance: 0.602 ns/day, 39.876 hours/ns, 6.966 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 143.42 | 143.42 | 143.42 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028468 | 0.028468 | 0.028468 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.094984 | 0.094984 | 0.094984 | 0.0 | 0.07 Other | | 0.01252 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4499 ave 4499 max 4499 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134946 ave 134946 max 134946 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269892 ave 269892 max 269892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269892 Ave neighs/atom = 134.946 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.983377665199, Press = -0.884621195859421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13475.366 -13475.366 -13555.325 -13555.325 309.45331 309.45331 31913.965 31913.965 1701.5663 1701.5663 62000 -13469.633 -13469.633 -13552.461 -13552.461 320.55406 320.55406 31924.111 31924.111 1520.7435 1520.7435 Loop time of 139.009 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.614 hours/ns, 7.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.88 | 138.88 | 138.88 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027149 | 0.027149 | 0.027149 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.087828 | 0.087828 | 0.087828 | 0.0 | 0.06 Other | | 0.01203 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4459 ave 4459 max 4459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134994 ave 134994 max 134994 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269988 ave 269988 max 269988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269988 Ave neighs/atom = 134.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.957094566989, Press = 0.916701954606581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13469.633 -13469.633 -13552.461 -13552.461 320.55406 320.55406 31924.111 31924.111 1520.7435 1520.7435 63000 -13472.819 -13472.819 -13553.832 -13553.832 313.52819 313.52819 31982.853 31982.853 -3385.2458 -3385.2458 Loop time of 139.156 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.654 hours/ns, 7.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.03 | 139.03 | 139.03 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027347 | 0.027347 | 0.027347 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087577 | 0.087577 | 0.087577 | 0.0 | 0.06 Other | | 0.01198 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4500 ave 4500 max 4500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135008 ave 135008 max 135008 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270016 ave 270016 max 270016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270016 Ave neighs/atom = 135.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.959698190031, Press = -0.2534648692422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13472.819 -13472.819 -13553.832 -13553.832 313.52819 313.52819 31982.853 31982.853 -3385.2458 -3385.2458 64000 -13469.77 -13469.77 -13549.847 -13549.847 309.90313 309.90313 31952.18 31952.18 -635.29023 -635.29023 Loop time of 139.753 on 1 procs for 1000 steps with 2000 atoms Performance: 0.618 ns/day, 38.820 hours/ns, 7.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.63 | 139.63 | 139.63 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0268 | 0.0268 | 0.0268 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087705 | 0.087705 | 0.087705 | 0.0 | 0.06 Other | | 0.01191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4448 ave 4448 max 4448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134873 ave 134873 max 134873 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269746 ave 269746 max 269746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269746 Ave neighs/atom = 134.873 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.977612475654, Press = -1.07039690630724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13469.77 -13469.77 -13549.847 -13549.847 309.90313 309.90313 31952.18 31952.18 -635.29023 -635.29023 65000 -13472.874 -13472.874 -13551.252 -13551.252 303.32824 303.32824 31928.604 31928.604 1014.8684 1014.8684 Loop time of 139.19 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.664 hours/ns, 7.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.06 | 139.06 | 139.06 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027244 | 0.027244 | 0.027244 | 0.0 | 0.02 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.08761 | 0.08761 | 0.08761 | 0.0 | 0.06 Other | | 0.01201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4455 ave 4455 max 4455 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134759 ave 134759 max 134759 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269518 ave 269518 max 269518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269518 Ave neighs/atom = 134.759 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.983760095675, Press = -0.629850225231957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13472.874 -13472.874 -13551.252 -13551.252 303.32824 303.32824 31928.604 31928.604 1014.8684 1014.8684 66000 -13470.595 -13470.595 -13552.895 -13552.895 318.50773 318.50773 31923.989 31923.989 1377.5845 1377.5845 Loop time of 139.013 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.615 hours/ns, 7.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.89 | 138.89 | 138.89 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02726 | 0.02726 | 0.02726 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088425 | 0.088425 | 0.088425 | 0.0 | 0.06 Other | | 0.01212 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4494 ave 4494 max 4494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134856 ave 134856 max 134856 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269712 ave 269712 max 269712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269712 Ave neighs/atom = 134.856 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.033715993577, Press = -0.368317460694243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13470.595 -13470.595 -13552.895 -13552.895 318.50773 318.50773 31923.989 31923.989 1377.5845 1377.5845 67000 -13474.737 -13474.737 -13555.857 -13555.857 313.94135 313.94135 31934.898 31934.898 11.652257 11.652257 Loop time of 139.139 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.650 hours/ns, 7.187 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.01 | 139.01 | 139.01 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027332 | 0.027332 | 0.027332 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.088322 | 0.088322 | 0.088322 | 0.0 | 0.06 Other | | 0.01219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134977 ave 134977 max 134977 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269954 ave 269954 max 269954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269954 Ave neighs/atom = 134.977 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.013100070929, Press = 0.220546740736009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13474.737 -13474.737 -13555.857 -13555.857 313.94135 313.94135 31934.898 31934.898 11.652257 11.652257 68000 -13470.893 -13470.893 -13552.887 -13552.887 317.32525 317.32525 31984.13 31984.13 -3391.4213 -3391.4213 Loop time of 139.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.703 hours/ns, 7.177 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.2 | 139.2 | 139.2 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026703 | 0.026703 | 0.026703 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.087948 | 0.087948 | 0.087948 | 0.0 | 0.06 Other | | 0.01195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4436 ave 4436 max 4436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134997 ave 134997 max 134997 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269994 ave 269994 max 269994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269994 Ave neighs/atom = 134.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.00666378346, Press = -0.893793467459435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13470.893 -13470.893 -13552.887 -13552.887 317.32525 317.32525 31984.13 31984.13 -3391.4213 -3391.4213 69000 -13469.459 -13469.459 -13552.555 -13552.555 321.58992 321.58992 31950.976 31950.976 -722.58608 -722.58608 Loop time of 139.479 on 1 procs for 1000 steps with 2000 atoms Performance: 0.619 ns/day, 38.744 hours/ns, 7.170 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.35 | 139.35 | 139.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027392 | 0.027392 | 0.027392 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.087205 | 0.087205 | 0.087205 | 0.0 | 0.06 Other | | 0.01195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4533 ave 4533 max 4533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134762 ave 134762 max 134762 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269524 ave 269524 max 269524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269524 Ave neighs/atom = 134.762 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.995228163303, Press = -1.39572966526207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13469.459 -13469.459 -13552.555 -13552.555 321.58992 321.58992 31950.976 31950.976 -722.58608 -722.58608 70000 -13476.291 -13476.291 -13556.416 -13556.416 310.09106 310.09106 31899.579 31899.579 2652.5679 2652.5679 Loop time of 139.243 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.679 hours/ns, 7.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.11 | 139.11 | 139.11 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027282 | 0.027282 | 0.027282 | 0.0 | 0.02 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.089314 | 0.089314 | 0.089314 | 0.0 | 0.06 Other | | 0.0119 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4474 ave 4474 max 4474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134849 ave 134849 max 134849 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269698 ave 269698 max 269698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269698 Ave neighs/atom = 134.849 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.965331216639, Press = -0.425128062478116 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13476.291 -13476.291 -13556.416 -13556.416 310.09106 310.09106 31899.579 31899.579 2652.5679 2652.5679 71000 -13472.645 -13472.645 -13553.033 -13553.033 311.10778 311.10778 31930.156 31930.156 699.7145 699.7145 Loop time of 139.199 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.666 hours/ns, 7.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.07 | 139.07 | 139.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027552 | 0.027552 | 0.027552 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.088334 | 0.088334 | 0.088334 | 0.0 | 0.06 Other | | 0.01215 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4528 ave 4528 max 4528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135118 ave 135118 max 135118 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270236 ave 270236 max 270236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270236 Ave neighs/atom = 135.118 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.943246223317, Press = 0.179039980592532 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13472.645 -13472.645 -13553.033 -13553.033 311.10778 311.10778 31930.156 31930.156 699.7145 699.7145 72000 -13471.204 -13471.204 -13552.565 -13552.565 314.87424 314.87424 31964.25 31964.25 -1886.3795 -1886.3795 Loop time of 139.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.657 hours/ns, 7.186 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.04 | 139.04 | 139.04 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027025 | 0.027025 | 0.027025 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.087687 | 0.087687 | 0.087687 | 0.0 | 0.06 Other | | 0.012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4470 ave 4470 max 4470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134883 ave 134883 max 134883 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269766 ave 269766 max 269766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269766 Ave neighs/atom = 134.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.925361641444, Press = -0.632190298731478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13471.204 -13471.204 -13552.565 -13552.565 314.87424 314.87424 31964.25 31964.25 -1886.3795 -1886.3795 73000 -13474.991 -13474.991 -13555.231 -13555.231 310.53975 310.53975 31929.706 31929.706 600.27853 600.27853 Loop time of 139.201 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.667 hours/ns, 7.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.07 | 139.07 | 139.07 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027287 | 0.027287 | 0.027287 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.088357 | 0.088357 | 0.088357 | 0.0 | 0.06 Other | | 0.01201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4444 ave 4444 max 4444 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134861 ave 134861 max 134861 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269722 ave 269722 max 269722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269722 Ave neighs/atom = 134.861 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.928257226287, Press = -0.84561397020366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13474.991 -13474.991 -13555.231 -13555.231 310.53975 310.53975 31929.706 31929.706 600.27853 600.27853 74000 -13472.126 -13472.126 -13552.609 -13552.609 311.47771 311.47771 31929.509 31929.509 1077.2559 1077.2559 Loop time of 139.092 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.637 hours/ns, 7.190 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.96 | 138.96 | 138.96 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027458 | 0.027458 | 0.027458 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.087615 | 0.087615 | 0.087615 | 0.0 | 0.06 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4523 ave 4523 max 4523 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135076 ave 135076 max 135076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270152 ave 270152 max 270152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270152 Ave neighs/atom = 135.076 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.905022809015, Press = -0.26847298364635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13472.126 -13472.126 -13552.609 -13552.609 311.47771 311.47771 31929.509 31929.509 1077.2559 1077.2559 75000 -13470.779 -13470.779 -13552.583 -13552.583 316.59047 316.59047 31959.016 31959.016 -1233.2581 -1233.2581 Loop time of 138.465 on 1 procs for 1000 steps with 2000 atoms Performance: 0.624 ns/day, 38.462 hours/ns, 7.222 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.34 | 138.34 | 138.34 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027267 | 0.027267 | 0.027267 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.087987 | 0.087987 | 0.087987 | 0.0 | 0.06 Other | | 0.01219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4493 ave 4493 max 4493 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134972 ave 134972 max 134972 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269944 ave 269944 max 269944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269944 Ave neighs/atom = 134.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.93648960184, Press = -0.320711857513741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13470.779 -13470.779 -13552.583 -13552.583 316.59047 316.59047 31959.016 31959.016 -1233.2581 -1233.2581 76000 -13473.769 -13473.769 -13554.082 -13554.082 310.81951 310.81951 31974.705 31974.705 -2715.884 -2715.884 Loop time of 139.049 on 1 procs for 1000 steps with 2000 atoms Performance: 0.621 ns/day, 38.625 hours/ns, 7.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.92 | 138.92 | 138.92 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027626 | 0.027626 | 0.027626 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088769 | 0.088769 | 0.088769 | 0.0 | 0.06 Other | | 0.01271 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4485 ave 4485 max 4485 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134872 ave 134872 max 134872 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269744 ave 269744 max 269744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269744 Ave neighs/atom = 134.872 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.930046459798, Press = -1.45118452811838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13473.769 -13473.769 -13554.082 -13554.082 310.81951 310.81951 31974.705 31974.705 -2715.884 -2715.884 77000 -13472.045 -13472.045 -13553.722 -13553.722 316.09853 316.09853 31897.834 31897.834 3228.7326 3228.7326 Loop time of 138.627 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.507 hours/ns, 7.214 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.5 | 138.5 | 138.5 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026972 | 0.026972 | 0.026972 | 0.0 | 0.02 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.087869 | 0.087869 | 0.087869 | 0.0 | 0.06 Other | | 0.0122 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4460 ave 4460 max 4460 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134895 ave 134895 max 134895 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269790 ave 269790 max 269790 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269790 Ave neighs/atom = 134.895 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.938072647736, Press = -1.07186685446426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13472.045 -13472.045 -13553.722 -13553.722 316.09853 316.09853 31897.834 31897.834 3228.7326 3228.7326 78000 -13471.51 -13471.51 -13551.805 -13551.805 310.75044 310.75044 31930.174 31930.174 934.24634 934.24634 Loop time of 138.97 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.603 hours/ns, 7.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.84 | 138.84 | 138.84 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027721 | 0.027721 | 0.027721 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.088823 | 0.088823 | 0.088823 | 0.0 | 0.06 Other | | 0.01226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4532 ave 4532 max 4532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135048 ave 135048 max 135048 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270096 ave 270096 max 270096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270096 Ave neighs/atom = 135.048 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.89639420689, Press = 0.036651778732354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13471.51 -13471.51 -13551.805 -13551.805 310.75044 310.75044 31930.174 31930.174 934.24634 934.24634 79000 -13474.984 -13474.984 -13554.747 -13554.747 308.69124 308.69124 31949.084 31949.084 -1064.7557 -1064.7557 Loop time of 139.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.620 ns/day, 38.697 hours/ns, 7.178 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.18 | 139.18 | 139.18 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027093 | 0.027093 | 0.027093 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.088661 | 0.088661 | 0.088661 | 0.0 | 0.06 Other | | 0.01204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4480 ave 4480 max 4480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134940 ave 134940 max 134940 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269880 ave 269880 max 269880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269880 Ave neighs/atom = 134.94 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884935996024, Press = -0.0528439362015539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13474.984 -13474.984 -13554.747 -13554.747 308.69124 308.69124 31949.084 31949.084 -1064.7557 -1064.7557 80000 -13471.353 -13471.353 -13552.452 -13552.452 313.86241 313.86241 31965.252 31965.252 -1882.786 -1882.786 Loop time of 138.762 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.545 hours/ns, 7.207 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.63 | 138.63 | 138.63 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027398 | 0.027398 | 0.027398 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.089781 | 0.089781 | 0.089781 | 0.0 | 0.06 Other | | 0.01203 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4488 ave 4488 max 4488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135012 ave 135012 max 135012 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270024 ave 270024 max 270024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270024 Ave neighs/atom = 135.012 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.892183716722, Press = -0.810534253507654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13471.353 -13471.353 -13552.452 -13552.452 313.86241 313.86241 31965.252 31965.252 -1882.786 -1882.786 81000 -13473.97 -13473.97 -13553.191 -13553.191 306.59383 306.59383 31917.1 31917.1 1767.8509 1767.8509 Loop time of 138.851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.570 hours/ns, 7.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.72 | 138.72 | 138.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027396 | 0.027396 | 0.027396 | 0.0 | 0.02 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.087875 | 0.087875 | 0.087875 | 0.0 | 0.06 Other | | 0.01226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4490 ave 4490 max 4490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134911 ave 134911 max 134911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269822 ave 269822 max 269822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269822 Ave neighs/atom = 134.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.8936636452, Press = -0.947713601627428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13473.97 -13473.97 -13553.191 -13553.191 306.59383 306.59383 31917.1 31917.1 1767.8509 1767.8509 82000 -13469.442 -13469.442 -13550.22 -13550.22 312.61932 312.61932 31913.759 31913.759 2401.9222 2401.9222 Loop time of 138.847 on 1 procs for 1000 steps with 2000 atoms Performance: 0.622 ns/day, 38.569 hours/ns, 7.202 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.72 | 138.72 | 138.72 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027381 | 0.027381 | 0.027381 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088207 | 0.088207 | 0.088207 | 0.0 | 0.06 Other | | 0.01211 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4492 ave 4492 max 4492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135024 ave 135024 max 135024 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270048 ave 270048 max 270048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270048 Ave neighs/atom = 135.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.909392574399, Press = -0.0695171711845404 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13469.442 -13469.442 -13550.22 -13550.22 312.61932 312.61932 31913.759 31913.759 2401.9222 2401.9222 83000 -13472.401 -13472.401 -13554.725 -13554.725 318.60167 318.60167 31967.08 31967.08 -2320.6376 -2320.6376 Loop time of 138.792 on 1 procs for 1000 steps with 2000 atoms Performance: 0.623 ns/day, 38.553 hours/ns, 7.205 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 138.66 | 138.66 | 138.66 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027631 | 0.027631 | 0.027631 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.088054 | 0.088054 | 0.088054 | 0.0 | 0.06 Other | | 0.01224 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4521 ave 4521 max 4521 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134953 ave 134953 max 134953 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269906 ave 269906 max 269906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269906 Ave neighs/atom = 134.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.933141853048, Press = 0.633693173392867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13472.401 -13472.401 -13554.725 -13554.725 318.60167 318.60167 31967.08 31967.08 -2320.6376 -2320.6376 84000 -13471.491 -13471.491 -13552.202 -13552.202 312.35783 312.35783 31980.49 31980.49 -3006.1378 -3006.1378 Loop time of 134.096 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.249 hours/ns, 7.457 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 133.97 | 133.97 | 133.97 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026554 | 0.026554 | 0.026554 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.086261 | 0.086261 | 0.086261 | 0.0 | 0.06 Other | | 0.01192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4447 ave 4447 max 4447 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134926 ave 134926 max 134926 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269852 ave 269852 max 269852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269852 Ave neighs/atom = 134.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.931695431666, Press = -0.737570649193233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13471.491 -13471.491 -13552.202 -13552.202 312.35783 312.35783 31980.49 31980.49 -3006.1378 -3006.1378 85000 -13472.654 -13472.654 -13552.613 -13552.613 309.44831 309.44831 31931.133 31931.133 723.01963 723.01963 Loop time of 134.478 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.355 hours/ns, 7.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.35 | 134.35 | 134.35 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027321 | 0.027321 | 0.027321 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.086436 | 0.086436 | 0.086436 | 0.0 | 0.06 Other | | 0.01205 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4518 ave 4518 max 4518 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134874 ave 134874 max 134874 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269748 ave 269748 max 269748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269748 Ave neighs/atom = 134.874 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.9155068694, Press = -0.744897821161745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13472.654 -13472.654 -13552.613 -13552.613 309.44831 309.44831 31931.133 31931.133 723.01963 723.01963 86000 -13472.373 -13472.373 -13551.816 -13551.816 307.45375 307.45375 31930.757 31930.757 892.3907 892.3907 Loop time of 135.271 on 1 procs for 1000 steps with 2000 atoms Performance: 0.639 ns/day, 37.575 hours/ns, 7.393 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.15 | 135.15 | 135.15 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02671 | 0.02671 | 0.02671 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.086272 | 0.086272 | 0.086272 | 0.0 | 0.06 Other | | 0.01197 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4476 ave 4476 max 4476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134911 ave 134911 max 134911 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269822 ave 269822 max 269822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269822 Ave neighs/atom = 134.911 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.919734891357, Press = -0.353543960768087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13472.373 -13472.373 -13551.816 -13551.816 307.45375 307.45375 31930.757 31930.757 892.3907 892.3907 87000 -13470.466 -13470.466 -13552.272 -13552.272 316.59696 316.59696 31957.433 31957.433 -1147.5158 -1147.5158 Loop time of 134.149 on 1 procs for 1000 steps with 2000 atoms Performance: 0.644 ns/day, 37.263 hours/ns, 7.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.02 | 134.02 | 134.02 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026649 | 0.026649 | 0.026649 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.085852 | 0.085852 | 0.085852 | 0.0 | 0.06 Other | | 0.0121 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4481 ave 4481 max 4481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134964 ave 134964 max 134964 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269928 ave 269928 max 269928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269928 Ave neighs/atom = 134.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.939688936207, Press = -0.401696036359315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13470.466 -13470.466 -13552.272 -13552.272 316.59696 316.59696 31957.433 31957.433 -1147.5158 -1147.5158 88000 -13472.957 -13472.957 -13554.157 -13554.157 314.25375 314.25375 31937.524 31937.524 275.80069 275.80069 Loop time of 134.767 on 1 procs for 1000 steps with 2000 atoms Performance: 0.641 ns/day, 37.435 hours/ns, 7.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.64 | 134.64 | 134.64 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026989 | 0.026989 | 0.026989 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.086063 | 0.086063 | 0.086063 | 0.0 | 0.06 Other | | 0.01184 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4502 ave 4502 max 4502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 134900 ave 134900 max 134900 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 269800 ave 269800 max 269800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 269800 Ave neighs/atom = 134.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.978040653721, Press = -0.976461608535157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.152 | 5.152 | 5.152 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13472.957 -13472.957 -13554.157 -13554.157 314.25375 314.25375 31937.524 31937.524 275.80069 275.80069 89000 -13469.382 -13469.382 -13551.258 -13551.258 316.86872 316.86872 31914.001 31914.001 2202.1836 2202.1836 Loop time of 134.484 on 1 procs for 1000 steps with 2000 atoms Performance: 0.642 ns/day, 37.357 hours/ns, 7.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.36 | 134.36 | 134.36 | 0.0 | 99.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026193 | 0.026193 | 0.026193 | 0.0 | 0.02 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.086485 | 0.086485 | 0.086485 | 0.0 | 0.06 Other | | 0.0117 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4429 ave 4429 max 4429 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 135003 ave 135003 max 135003 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 270006 ave 270006 max 270006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 270006 Ave neighs/atom = 135.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 31941.0229013604 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0