# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.638568460941315*${_u_distance} variable latticeconst_converted equal 3.638568460941315*1 lattice fcc ${latticeconst_converted} lattice fcc 3.63856846094132 Lattice spacing in x,y,z = 3.63857 3.63857 3.63857 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3857 36.3857 36.3857) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000454903 secs variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BorovikovMendelevKing_2016_CuZr__MO_097471813275_000 pair_coeff * * Cu mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 48171.6644157312 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48171.6644157312/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 48171.6644157312/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 48171.6644157312/(1*1*${_u_distance}) variable V0_metal equal 48171.6644157312/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 48171.6644157312*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 48171.6644157312 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 9.6 ghost atom cutoff = 9.6 binsize = 4.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 9.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.671 | 8.671 | 8.671 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13485.456 -13485.456 -13626.65 -13626.65 273.15 273.15 48171.664 48171.664 3130.6533 3130.6533 1000 -13333.708 -13333.708 -13477.375 -13477.375 277.93292 277.93292 48291.475 48291.475 976.25769 976.25769 Loop time of 63.1369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.368 ns/day, 17.538 hours/ns, 15.839 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.636 | 62.636 | 62.636 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.23 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.3302 | 0.3302 | 0.3302 | 0.0 | 0.52 Other | | 0.02266 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.28e+06 ave 1.28e+06 max 1.28e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1280000 Ave neighs/atom = 320 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13333.708 -13333.708 -13477.375 -13477.375 277.93292 277.93292 48291.475 48291.475 976.25769 976.25769 2000 -13346.495 -13346.495 -13485.264 -13485.264 268.45883 268.45883 48261.704 48261.704 1405.0037 1405.0037 Loop time of 62.5955 on 1 procs for 1000 steps with 4000 atoms Performance: 1.380 ns/day, 17.388 hours/ns, 15.976 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.944 | 61.944 | 61.944 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16782 | 0.16782 | 0.16782 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.38057 | 0.38057 | 0.38057 | 0.0 | 0.61 Other | | 0.1027 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2795e+06 ave 1.2795e+06 max 1.2795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279498 Ave neighs/atom = 319.875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13346.495 -13346.495 -13485.264 -13485.264 268.45883 268.45883 48261.704 48261.704 1405.0037 1405.0037 3000 -13338.127 -13338.127 -13479.186 -13479.186 272.88748 272.88748 48254.42 48254.42 1755.6969 1755.6969 Loop time of 64.2841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.344 ns/day, 17.857 hours/ns, 15.556 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.711 | 63.711 | 63.711 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18827 | 0.18827 | 0.18827 | 0.0 | 0.29 Output | 4.22e-05 | 4.22e-05 | 4.22e-05 | 0.0 | 0.00 Modify | 0.3216 | 0.3216 | 0.3216 | 0.0 | 0.50 Other | | 0.06315 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27969e+06 ave 1.27969e+06 max 1.27969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279686 Ave neighs/atom = 319.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13338.127 -13338.127 -13479.186 -13479.186 272.88748 272.88748 48254.42 48254.42 1755.6969 1755.6969 4000 -13341.16 -13341.16 -13481.91 -13481.91 272.29135 272.29135 48269.319 48269.319 1190.3903 1190.3903 Loop time of 62.0972 on 1 procs for 1000 steps with 4000 atoms Performance: 1.391 ns/day, 17.249 hours/ns, 16.104 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.511 | 61.511 | 61.511 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18529 | 0.18529 | 0.18529 | 0.0 | 0.30 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.27765 | 0.27765 | 0.27765 | 0.0 | 0.45 Other | | 0.1232 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279626 Ave neighs/atom = 319.906 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13341.16 -13341.16 -13481.91 -13481.91 272.29135 272.29135 48269.319 48269.319 1190.3903 1190.3903 5000 -13341.386 -13341.386 -13479.506 -13479.506 267.20254 267.20254 48295.234 48295.234 597.91248 597.91248 Loop time of 57.0167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.515 ns/day, 15.838 hours/ns, 17.539 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.445 | 56.445 | 56.445 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.26 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36082 | 0.36082 | 0.36082 | 0.0 | 0.63 Other | | 0.06281 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27969e+06 ave 1.27969e+06 max 1.27969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279690 Ave neighs/atom = 319.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.592663109787, Press = -720.820264794119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13341.386 -13341.386 -13479.506 -13479.506 267.20254 267.20254 48295.234 48295.234 597.91248 597.91248 6000 -13339.644 -13339.644 -13485.099 -13485.099 281.39224 281.39224 48336.104 48336.104 -794.1451 -794.1451 Loop time of 56.8583 on 1 procs for 1000 steps with 4000 atoms Performance: 1.520 ns/day, 15.794 hours/ns, 17.588 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.201 | 56.201 | 56.201 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20862 | 0.20862 | 0.20862 | 0.0 | 0.37 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.40578 | 0.40578 | 0.40578 | 0.0 | 0.71 Other | | 0.043 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27962e+06 ave 1.27962e+06 max 1.27962e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279618 Ave neighs/atom = 319.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.877550040886, Press = -47.7720006016248 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13339.644 -13339.644 -13485.099 -13485.099 281.39224 281.39224 48336.104 48336.104 -794.1451 -794.1451 7000 -13341.368 -13341.368 -13484.718 -13484.718 277.32064 277.32064 48338.725 48338.725 -830.53548 -830.53548 Loop time of 56.4984 on 1 procs for 1000 steps with 4000 atoms Performance: 1.529 ns/day, 15.694 hours/ns, 17.700 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.022 | 56.022 | 56.022 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12789 | 0.12789 | 0.12789 | 0.0 | 0.23 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32564 | 0.32564 | 0.32564 | 0.0 | 0.58 Other | | 0.02259 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27967e+06 ave 1.27967e+06 max 1.27967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279670 Ave neighs/atom = 319.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.149800291343, Press = -26.4724005054393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13341.368 -13341.368 -13484.718 -13484.718 277.32064 277.32064 48338.725 48338.725 -830.53548 -830.53548 8000 -13344.434 -13344.434 -13482.628 -13482.628 267.34548 267.34548 48319.371 48319.371 -382.36611 -382.36611 Loop time of 62.5393 on 1 procs for 1000 steps with 4000 atoms Performance: 1.382 ns/day, 17.372 hours/ns, 15.990 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.993 | 61.993 | 61.993 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12764 | 0.12764 | 0.12764 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.35614 | 0.35614 | 0.35614 | 0.0 | 0.57 Other | | 0.06272 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27967e+06 ave 1.27967e+06 max 1.27967e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279670 Ave neighs/atom = 319.918 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.174752155453, Press = -12.4929498560834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13344.434 -13344.434 -13482.628 -13482.628 267.34548 267.34548 48319.371 48319.371 -382.36611 -382.36611 9000 -13341.626 -13341.626 -13480.526 -13480.526 268.71178 268.71178 48306.779 48306.779 55.517806 55.517806 Loop time of 61.8312 on 1 procs for 1000 steps with 4000 atoms Performance: 1.397 ns/day, 17.175 hours/ns, 16.173 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.293 | 61.293 | 61.293 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1076 | 0.1076 | 0.1076 | 0.0 | 0.17 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36775 | 0.36775 | 0.36775 | 0.0 | 0.59 Other | | 0.06283 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27956e+06 ave 1.27956e+06 max 1.27956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279564 Ave neighs/atom = 319.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.288995433939, Press = -8.82648469909791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13341.626 -13341.626 -13480.526 -13480.526 268.71178 268.71178 48306.779 48306.779 55.517806 55.517806 10000 -13340.836 -13340.836 -13480.454 -13480.454 270.10171 270.10171 48304.633 48304.633 296.67595 296.67595 Loop time of 62.0829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.392 ns/day, 17.245 hours/ns, 16.107 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.402 | 61.402 | 61.402 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2077 | 0.2077 | 0.2077 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 0.55 Other | | 0.1327 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2796e+06 ave 1.2796e+06 max 1.2796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279604 Ave neighs/atom = 319.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.326736961187, Press = -3.94683516410853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13340.836 -13340.836 -13480.454 -13480.454 270.10171 270.10171 48304.633 48304.633 296.67595 296.67595 11000 -13340.516 -13340.516 -13480.98 -13480.98 271.73712 271.73712 48259.321 48259.321 1620.709 1620.709 Loop time of 72.8581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.238 hours/ns, 13.725 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.182 | 72.182 | 72.182 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20837 | 0.20837 | 0.20837 | 0.0 | 0.29 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.38296 | 0.38296 | 0.38296 | 0.0 | 0.53 Other | | 0.0846 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27964e+06 ave 1.27964e+06 max 1.27964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279640 Ave neighs/atom = 319.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.289922720804, Press = -3.6328328696426 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13340.516 -13340.516 -13480.98 -13480.98 271.73712 271.73712 48259.321 48259.321 1620.709 1620.709 12000 -13343.493 -13343.493 -13483.323 -13483.323 270.51091 270.51091 48254.492 48254.492 1640.4537 1640.4537 Loop time of 71.2007 on 1 procs for 1000 steps with 4000 atoms Performance: 1.213 ns/day, 19.778 hours/ns, 14.045 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.485 | 70.485 | 70.485 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25758 | 0.25758 | 0.25758 | 0.0 | 0.36 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.39843 | 0.39843 | 0.39843 | 0.0 | 0.56 Other | | 0.05958 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27969e+06 ave 1.27969e+06 max 1.27969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279692 Ave neighs/atom = 319.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.307232975785, Press = -6.40121375887075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13343.493 -13343.493 -13483.323 -13483.323 270.51091 270.51091 48254.492 48254.492 1640.4537 1640.4537 13000 -13337.764 -13337.764 -13480.188 -13480.188 275.52973 275.52973 48266.71 48266.71 1475.3739 1475.3739 Loop time of 67.5639 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.768 hours/ns, 14.801 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.966 | 66.966 | 66.966 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14757 | 0.14757 | 0.14757 | 0.0 | 0.22 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 0.36719 | 0.36719 | 0.36719 | 0.0 | 0.54 Other | | 0.0828 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279628 Ave neighs/atom = 319.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.513017186194, Press = -7.67021114100232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13337.764 -13337.764 -13480.188 -13480.188 275.52973 275.52973 48266.71 48266.71 1475.3739 1475.3739 14000 -13342.21 -13342.21 -13483.458 -13483.458 273.25336 273.25336 48308.806 48308.806 53.608245 53.608245 Loop time of 67.6437 on 1 procs for 1000 steps with 4000 atoms Performance: 1.277 ns/day, 18.790 hours/ns, 14.783 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.797 | 66.797 | 66.797 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23468 | 0.23468 | 0.23468 | 0.0 | 0.35 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.50913 | 0.50913 | 0.50913 | 0.0 | 0.75 Other | | 0.1032 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279634 Ave neighs/atom = 319.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.561129066107, Press = -7.42045387854572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13342.21 -13342.21 -13483.458 -13483.458 273.25336 273.25336 48308.806 48308.806 53.608245 53.608245 15000 -13339.414 -13339.414 -13482.375 -13482.375 276.56766 276.56766 48332.612 48332.612 -547.46272 -547.46272 Loop time of 62.6988 on 1 procs for 1000 steps with 4000 atoms Performance: 1.378 ns/day, 17.416 hours/ns, 15.949 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.072 | 62.072 | 62.072 | 0.0 | 99.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10741 | 0.10741 | 0.10741 | 0.0 | 0.17 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.44702 | 0.44702 | 0.44702 | 0.0 | 0.71 Other | | 0.07238 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27959e+06 ave 1.27959e+06 max 1.27959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279590 Ave neighs/atom = 319.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.459774241306, Press = -7.29931746747335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13339.414 -13339.414 -13482.375 -13482.375 276.56766 276.56766 48332.612 48332.612 -547.46272 -547.46272 16000 -13346.05 -13346.05 -13484.151 -13484.151 267.16599 267.16599 48373.94 48373.94 -2040.0344 -2040.0344 Loop time of 57.7331 on 1 procs for 1000 steps with 4000 atoms Performance: 1.497 ns/day, 16.037 hours/ns, 17.321 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 57.206 | 57.206 | 57.206 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1273 | 0.1273 | 0.1273 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35732 | 0.35732 | 0.35732 | 0.0 | 0.62 Other | | 0.04267 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27958e+06 ave 1.27958e+06 max 1.27958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279582 Ave neighs/atom = 319.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.387750587361, Press = -8.69880350945231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13346.05 -13346.05 -13484.151 -13484.151 267.16599 267.16599 48373.94 48373.94 -2040.0344 -2040.0344 17000 -13332.566 -13332.566 -13476.753 -13476.753 278.93919 278.93919 48433.037 48433.037 -3178.2453 -3178.2453 Loop time of 57.314 on 1 procs for 1000 steps with 4000 atoms Performance: 1.507 ns/day, 15.921 hours/ns, 17.448 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.839 | 56.839 | 56.839 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12073 | 0.12073 | 0.12073 | 0.0 | 0.21 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.31178 | 0.31178 | 0.31178 | 0.0 | 0.54 Other | | 0.04268 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27956e+06 ave 1.27956e+06 max 1.27956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279556 Ave neighs/atom = 319.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.384478326437, Press = -3.15684738969389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13332.566 -13332.566 -13476.753 -13476.753 278.93919 278.93919 48433.037 48433.037 -3178.2453 -3178.2453 18000 -13341.409 -13341.409 -13482.577 -13482.577 273.10017 273.10017 48336.463 48336.463 -676.52723 -676.52723 Loop time of 60.4818 on 1 procs for 1000 steps with 4000 atoms Performance: 1.429 ns/day, 16.800 hours/ns, 16.534 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.022 | 60.022 | 60.022 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10769 | 0.10769 | 0.10769 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32703 | 0.32703 | 0.32703 | 0.0 | 0.54 Other | | 0.02522 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27938e+06 ave 1.27938e+06 max 1.27938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279376 Ave neighs/atom = 319.844 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.533625478486, Press = -1.02569456189899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13341.409 -13341.409 -13482.577 -13482.577 273.10017 273.10017 48336.463 48336.463 -676.52723 -676.52723 19000 -13339.121 -13339.121 -13481.278 -13481.278 275.0132 275.0132 48316.826 48316.826 -155.06655 -155.06655 Loop time of 55.7518 on 1 procs for 1000 steps with 4000 atoms Performance: 1.550 ns/day, 15.487 hours/ns, 17.937 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.173 | 55.173 | 55.173 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18787 | 0.18787 | 0.18787 | 0.0 | 0.34 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.34825 | 0.34825 | 0.34825 | 0.0 | 0.62 Other | | 0.04288 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27957e+06 ave 1.27957e+06 max 1.27957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279566 Ave neighs/atom = 319.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.512883662442, Press = 0.13711544451133 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13339.121 -13339.121 -13481.278 -13481.278 275.0132 275.0132 48316.826 48316.826 -155.06655 -155.06655 20000 -13341.559 -13341.559 -13481.146 -13481.146 270.04079 270.04079 48271.959 48271.959 1263.2924 1263.2924 Loop time of 49.0964 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.638 hours/ns, 20.368 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.616 | 48.616 | 48.616 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14946 | 0.14946 | 0.14946 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26766 | 0.26766 | 0.26766 | 0.0 | 0.55 Other | | 0.06288 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27954e+06 ave 1.27954e+06 max 1.27954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279544 Ave neighs/atom = 319.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.587673365812, Press = -0.373508053699102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13341.559 -13341.559 -13481.146 -13481.146 270.04079 270.04079 48271.959 48271.959 1263.2924 1263.2924 21000 -13339.173 -13339.173 -13482.578 -13482.578 277.42592 277.42592 48269.245 48269.245 1321.4493 1321.4493 Loop time of 62.235 on 1 procs for 1000 steps with 4000 atoms Performance: 1.388 ns/day, 17.288 hours/ns, 16.068 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.689 | 61.689 | 61.689 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08715 | 0.08715 | 0.08715 | 0.0 | 0.14 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.38611 | 0.38611 | 0.38611 | 0.0 | 0.62 Other | | 0.07277 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27956e+06 ave 1.27956e+06 max 1.27956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279560 Ave neighs/atom = 319.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.563350221432, Press = -1.79664082956399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13339.173 -13339.173 -13482.578 -13482.578 277.42592 277.42592 48269.245 48269.245 1321.4493 1321.4493 22000 -13338.606 -13338.606 -13481.012 -13481.012 275.49297 275.49297 48302.64 48302.64 261.63895 261.63895 Loop time of 63.3275 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.591 hours/ns, 15.791 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.812 | 62.812 | 62.812 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16705 | 0.16705 | 0.16705 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32576 | 0.32576 | 0.32576 | 0.0 | 0.51 Other | | 0.02243 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27961e+06 ave 1.27961e+06 max 1.27961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279612 Ave neighs/atom = 319.903 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.66181926713, Press = -2.44420884235547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13338.606 -13338.606 -13481.012 -13481.012 275.49297 275.49297 48302.64 48302.64 261.63895 261.63895 23000 -13340.094 -13340.094 -13481.534 -13481.534 273.62591 273.62591 48315.165 48315.165 -21.088049 -21.088049 Loop time of 63.0856 on 1 procs for 1000 steps with 4000 atoms Performance: 1.370 ns/day, 17.524 hours/ns, 15.851 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.469 | 62.469 | 62.469 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11774 | 0.11774 | 0.11774 | 0.0 | 0.19 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.45653 | 0.45653 | 0.45653 | 0.0 | 0.72 Other | | 0.04283 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27956e+06 ave 1.27956e+06 max 1.27956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279560 Ave neighs/atom = 319.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.598277346513, Press = -2.77735906453274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13340.094 -13340.094 -13481.534 -13481.534 273.62591 273.62591 48315.165 48315.165 -21.088049 -21.088049 24000 -13343.678 -13343.678 -13481.948 -13481.948 267.49343 267.49343 48339.193 48339.193 -788.55303 -788.55303 Loop time of 60.3295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.758 hours/ns, 16.576 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.764 | 59.764 | 59.764 | 0.0 | 99.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14805 | 0.14805 | 0.14805 | 0.0 | 0.25 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37422 | 0.37422 | 0.37422 | 0.0 | 0.62 Other | | 0.04274 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27958e+06 ave 1.27958e+06 max 1.27958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279576 Ave neighs/atom = 319.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.537718190665, Press = -2.13473588114222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13343.678 -13343.678 -13481.948 -13481.948 267.49343 267.49343 48339.193 48339.193 -788.55303 -788.55303 25000 -13333.898 -13333.898 -13480.865 -13480.865 284.31809 284.31809 48386.17 48386.17 -2142.8138 -2142.8138 Loop time of 60.9488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.418 ns/day, 16.930 hours/ns, 16.407 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.381 | 60.381 | 60.381 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16772 | 0.16772 | 0.16772 | 0.0 | 0.28 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.35746 | 0.35746 | 0.35746 | 0.0 | 0.59 Other | | 0.04267 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27952e+06 ave 1.27952e+06 max 1.27952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279518 Ave neighs/atom = 319.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.539934480608, Press = -1.20869460562859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13333.898 -13333.898 -13480.865 -13480.865 284.31809 284.31809 48386.17 48386.17 -2142.8138 -2142.8138 26000 -13342.766 -13342.766 -13481.113 -13481.113 267.64117 267.64117 48357.386 48357.386 -1334.8081 -1334.8081 Loop time of 56.4658 on 1 procs for 1000 steps with 4000 atoms Performance: 1.530 ns/day, 15.685 hours/ns, 17.710 timesteps/s 49.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.95 | 55.95 | 55.95 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12678 | 0.12678 | 0.12678 | 0.0 | 0.22 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.36663 | 0.36663 | 0.36663 | 0.0 | 0.65 Other | | 0.02251 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27951e+06 ave 1.27951e+06 max 1.27951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279512 Ave neighs/atom = 319.878 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.561927122383, Press = 0.850332341293969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13342.766 -13342.766 -13481.113 -13481.113 267.64117 267.64117 48357.386 48357.386 -1334.8081 -1334.8081 27000 -13341.656 -13341.656 -13482.901 -13482.901 273.24773 273.24773 48318.155 48318.155 -208.70509 -208.70509 Loop time of 46.1461 on 1 procs for 1000 steps with 4000 atoms Performance: 1.872 ns/day, 12.818 hours/ns, 21.670 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.689 | 45.689 | 45.689 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10754 | 0.10754 | 0.10754 | 0.0 | 0.23 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32722 | 0.32722 | 0.32722 | 0.0 | 0.71 Other | | 0.02265 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27947e+06 ave 1.27947e+06 max 1.27947e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279468 Ave neighs/atom = 319.867 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.544376062268, Press = -0.448921581160513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13341.656 -13341.656 -13482.901 -13482.901 273.24773 273.24773 48318.155 48318.155 -208.70509 -208.70509 28000 -13338.683 -13338.683 -13480.57 -13480.57 274.48958 274.48958 48295.856 48295.856 600.44106 600.44106 Loop time of 50.0223 on 1 procs for 1000 steps with 4000 atoms Performance: 1.727 ns/day, 13.895 hours/ns, 19.991 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.625 | 49.625 | 49.625 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12695 | 0.12695 | 0.12695 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24811 | 0.24811 | 0.24811 | 0.0 | 0.50 Other | | 0.02232 | | | 0.04 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2795e+06 ave 1.2795e+06 max 1.2795e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279504 Ave neighs/atom = 319.876 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.599869382678, Press = -0.809969008074794 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13338.683 -13338.683 -13480.57 -13480.57 274.48958 274.48958 48295.856 48295.856 600.44106 600.44106 29000 -13343.393 -13343.393 -13485.591 -13485.591 275.09182 275.09182 48266.656 48266.656 1273.1701 1273.1701 Loop time of 44.2153 on 1 procs for 1000 steps with 4000 atoms Performance: 1.954 ns/day, 12.282 hours/ns, 22.617 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.841 | 43.841 | 43.841 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10755 | 0.10755 | 0.10755 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2441 | 0.2441 | 0.2441 | 0.0 | 0.55 Other | | 0.02243 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27964e+06 ave 1.27964e+06 max 1.27964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279638 Ave neighs/atom = 319.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.569607786198, Press = -1.35230469705222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13343.393 -13343.393 -13485.591 -13485.591 275.09182 275.09182 48266.656 48266.656 1273.1701 1273.1701 30000 -13339.284 -13339.284 -13482.881 -13482.881 277.79693 277.79693 48234.83 48234.83 2194.8988 2194.8988 Loop time of 47.4474 on 1 procs for 1000 steps with 4000 atoms Performance: 1.821 ns/day, 13.180 hours/ns, 21.076 timesteps/s 59.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.092 | 47.092 | 47.092 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10738 | 0.10738 | 0.10738 | 0.0 | 0.23 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.20581 | 0.20581 | 0.20581 | 0.0 | 0.43 Other | | 0.04249 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27959e+06 ave 1.27959e+06 max 1.27959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279590 Ave neighs/atom = 319.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.584683350977, Press = -3.95229123491831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13339.284 -13339.284 -13482.881 -13482.881 277.79693 277.79693 48234.83 48234.83 2194.8988 2194.8988 31000 -13345.069 -13345.069 -13485.369 -13485.369 271.41885 271.41885 48321.915 48321.915 -437.98189 -437.98189 Loop time of 45.2831 on 1 procs for 1000 steps with 4000 atoms Performance: 1.908 ns/day, 12.579 hours/ns, 22.083 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.878 | 44.878 | 44.878 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087517 | 0.087517 | 0.087517 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.29468 | 0.29468 | 0.29468 | 0.0 | 0.65 Other | | 0.02275 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27968e+06 ave 1.27968e+06 max 1.27968e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279684 Ave neighs/atom = 319.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.552611926367, Press = -3.6624511402478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13345.069 -13345.069 -13485.369 -13485.369 271.41885 271.41885 48321.915 48321.915 -437.98189 -437.98189 32000 -13341.171 -13341.171 -13481.066 -13481.066 270.63622 270.63622 48353.411 48353.411 -1194.2757 -1194.2757 Loop time of 43.1009 on 1 procs for 1000 steps with 4000 atoms Performance: 2.005 ns/day, 11.972 hours/ns, 23.201 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.706 | 42.706 | 42.706 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086948 | 0.086948 | 0.086948 | 0.0 | 0.20 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24586 | 0.24586 | 0.24586 | 0.0 | 0.57 Other | | 0.0624 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27953e+06 ave 1.27953e+06 max 1.27953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279530 Ave neighs/atom = 319.882 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.506911790312, Press = -2.2394730923811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13341.171 -13341.171 -13481.066 -13481.066 270.63622 270.63622 48353.411 48353.411 -1194.2757 -1194.2757 33000 -13342.696 -13342.696 -13484.068 -13484.068 273.4934 273.4934 48342.802 48342.802 -953.99405 -953.99405 Loop time of 39.9357 on 1 procs for 1000 steps with 4000 atoms Performance: 2.163 ns/day, 11.093 hours/ns, 25.040 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.521 | 39.521 | 39.521 | 0.0 | 98.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1072 | 0.1072 | 0.1072 | 0.0 | 0.27 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28471 | 0.28471 | 0.28471 | 0.0 | 0.71 Other | | 0.02243 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27954e+06 ave 1.27954e+06 max 1.27954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279538 Ave neighs/atom = 319.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.424788592549, Press = -1.02085868056129 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13342.696 -13342.696 -13484.068 -13484.068 273.4934 273.4934 48342.802 48342.802 -953.99405 -953.99405 34000 -13343.457 -13343.457 -13485.32 -13485.32 274.44196 274.44196 48348.221 48348.221 -1148.8393 -1148.8393 Loop time of 35.8635 on 1 procs for 1000 steps with 4000 atoms Performance: 2.409 ns/day, 9.962 hours/ns, 27.884 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.55 | 35.55 | 35.55 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067005 | 0.067005 | 0.067005 | 0.0 | 0.19 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22398 | 0.22398 | 0.22398 | 0.0 | 0.62 Other | | 0.02226 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279632 Ave neighs/atom = 319.908 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40420213483, Press = -0.729077137271282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13343.457 -13343.457 -13485.32 -13485.32 274.44196 274.44196 48348.221 48348.221 -1148.8393 -1148.8393 35000 -13340.292 -13340.292 -13482.463 -13482.463 275.03962 275.03962 48339.334 48339.334 -768.25988 -768.25988 Loop time of 36.4037 on 1 procs for 1000 steps with 4000 atoms Performance: 2.373 ns/day, 10.112 hours/ns, 27.470 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.067 | 36.067 | 36.067 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11112 | 0.11112 | 0.11112 | 0.0 | 0.31 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20264 | 0.20264 | 0.20264 | 0.0 | 0.56 Other | | 0.02242 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27953e+06 ave 1.27953e+06 max 1.27953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279532 Ave neighs/atom = 319.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.393410946538, Press = -0.20784427665158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13340.292 -13340.292 -13482.463 -13482.463 275.03962 275.03962 48339.334 48339.334 -768.25988 -768.25988 36000 -13343.122 -13343.122 -13481.305 -13481.305 267.32389 267.32389 48320.289 48320.289 -275.22326 -275.22326 Loop time of 32.0759 on 1 procs for 1000 steps with 4000 atoms Performance: 2.694 ns/day, 8.910 hours/ns, 31.176 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.823 | 31.823 | 31.823 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067038 | 0.067038 | 0.067038 | 0.0 | 0.21 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16359 | 0.16359 | 0.16359 | 0.0 | 0.51 Other | | 0.02226 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27952e+06 ave 1.27952e+06 max 1.27952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279516 Ave neighs/atom = 319.879 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.331157794542, Press = 1.31472371314491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13343.122 -13343.122 -13481.305 -13481.305 267.32389 267.32389 48320.289 48320.289 -275.22326 -275.22326 37000 -13340.668 -13340.668 -13481.037 -13481.037 271.55391 271.55391 48278.886 48278.886 1088.9956 1088.9956 Loop time of 28.5979 on 1 procs for 1000 steps with 4000 atoms Performance: 3.021 ns/day, 7.944 hours/ns, 34.968 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.345 | 28.345 | 28.345 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067627 | 0.067627 | 0.067627 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.16336 | 0.16336 | 0.16336 | 0.0 | 0.57 Other | | 0.02226 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27957e+06 ave 1.27957e+06 max 1.27957e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279570 Ave neighs/atom = 319.892 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.296815595684, Press = 0.631412150192312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13340.668 -13340.668 -13481.037 -13481.037 271.55391 271.55391 48278.886 48278.886 1088.9956 1088.9956 38000 -13344.972 -13344.972 -13483.775 -13483.775 268.52399 268.52399 48274.171 48274.171 1056.8502 1056.8502 Loop time of 28.3231 on 1 procs for 1000 steps with 4000 atoms Performance: 3.051 ns/day, 7.868 hours/ns, 35.307 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.071 | 28.071 | 28.071 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067287 | 0.067287 | 0.067287 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16188 | 0.16188 | 0.16188 | 0.0 | 0.57 Other | | 0.02277 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279634 Ave neighs/atom = 319.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.272576625577, Press = -0.565203772842669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13344.972 -13344.972 -13483.775 -13483.775 268.52399 268.52399 48274.171 48274.171 1056.8502 1056.8502 39000 -13339.436 -13339.436 -13480.433 -13480.433 272.76744 272.76744 48284.646 48284.646 909.49947 909.49947 Loop time of 27.6801 on 1 procs for 1000 steps with 4000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.127 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.43 | 27.43 | 27.43 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066741 | 0.066741 | 0.066741 | 0.0 | 0.24 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.58 Other | | 0.02244 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27963e+06 ave 1.27963e+06 max 1.27963e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279634 Ave neighs/atom = 319.909 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.257345420502, Press = -1.37750897078681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13339.436 -13339.436 -13480.433 -13480.433 272.76744 272.76744 48284.646 48284.646 909.49947 909.49947 40000 -13341.189 -13341.189 -13483.855 -13483.855 275.99841 275.99841 48290.478 48290.478 582.42902 582.42902 Loop time of 27.6608 on 1 procs for 1000 steps with 4000 atoms Performance: 3.124 ns/day, 7.684 hours/ns, 36.152 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.409 | 27.409 | 27.409 | 0.0 | 99.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066715 | 0.066715 | 0.066715 | 0.0 | 0.24 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.16283 | 0.16283 | 0.16283 | 0.0 | 0.59 Other | | 0.02218 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27952e+06 ave 1.27952e+06 max 1.27952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279520 Ave neighs/atom = 319.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.245947363987, Press = -1.49884643503928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13341.189 -13341.189 -13483.855 -13483.855 275.99841 275.99841 48290.478 48290.478 582.42902 582.42902 41000 -13341.099 -13341.099 -13480.447 -13480.447 269.57721 269.57721 48330.545 48330.545 -484.97405 -484.97405 Loop time of 42.0898 on 1 procs for 1000 steps with 4000 atoms Performance: 2.053 ns/day, 11.692 hours/ns, 23.759 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.675 | 41.675 | 41.675 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087101 | 0.087101 | 0.087101 | 0.0 | 0.21 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.30475 | 0.30475 | 0.30475 | 0.0 | 0.72 Other | | 0.02266 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27966e+06 ave 1.27966e+06 max 1.27966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279660 Ave neighs/atom = 319.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.252433500766, Press = -2.73458501563633 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13341.099 -13341.099 -13480.447 -13480.447 269.57721 269.57721 48330.545 48330.545 -484.97405 -484.97405 42000 -13342.159 -13342.159 -13482.69 -13482.69 271.8665 271.8665 48380.859 48380.859 -1998.0105 -1998.0105 Loop time of 52.9398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.706 hours/ns, 18.889 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.473 | 52.473 | 52.473 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13766 | 0.13766 | 0.13766 | 0.0 | 0.26 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.28611 | 0.28611 | 0.28611 | 0.0 | 0.54 Other | | 0.04314 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27953e+06 ave 1.27953e+06 max 1.27953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279534 Ave neighs/atom = 319.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.220083688249, Press = -1.79231461260511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13342.159 -13342.159 -13482.69 -13482.69 271.8665 271.8665 48380.859 48380.859 -1998.0105 -1998.0105 43000 -13339.222 -13339.222 -13481.038 -13481.038 274.35221 274.35221 48341.072 48341.072 -777.62109 -777.62109 Loop time of 47.4554 on 1 procs for 1000 steps with 4000 atoms Performance: 1.821 ns/day, 13.182 hours/ns, 21.072 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47 | 47 | 47 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086586 | 0.086586 | 0.086586 | 0.0 | 0.18 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34589 | 0.34589 | 0.34589 | 0.0 | 0.73 Other | | 0.02254 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27959e+06 ave 1.27959e+06 max 1.27959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279586 Ave neighs/atom = 319.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.242889162898, Press = -0.407528345379905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13339.222 -13339.222 -13481.038 -13481.038 274.35221 274.35221 48341.072 48341.072 -777.62109 -777.62109 44000 -13342.218 -13342.218 -13481.198 -13481.198 268.86509 268.86509 48318.347 48318.347 -254.50177 -254.50177 Loop time of 50.5109 on 1 procs for 1000 steps with 4000 atoms Performance: 1.711 ns/day, 14.031 hours/ns, 19.798 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.096 | 50.096 | 50.096 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10711 | 0.10711 | 0.10711 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26551 | 0.26551 | 0.26551 | 0.0 | 0.53 Other | | 0.04254 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27956e+06 ave 1.27956e+06 max 1.27956e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279556 Ave neighs/atom = 319.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.265483006277, Press = -0.388353472872983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13342.218 -13342.218 -13481.198 -13481.198 268.86509 268.86509 48318.347 48318.347 -254.50177 -254.50177 45000 -13336.422 -13336.422 -13479.102 -13479.102 276.02324 276.02324 48315.915 48315.915 134.50763 134.50763 Loop time of 47.5451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.207 hours/ns, 21.033 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.088 | 47.088 | 47.088 | 0.0 | 99.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086984 | 0.086984 | 0.086984 | 0.0 | 0.18 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34462 | 0.34462 | 0.34462 | 0.0 | 0.72 Other | | 0.02538 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27955e+06 ave 1.27955e+06 max 1.27955e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279552 Ave neighs/atom = 319.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.282860565583, Press = -0.288807738700146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13336.422 -13336.422 -13479.102 -13479.102 276.02324 276.02324 48315.915 48315.915 134.50763 134.50763 46000 -13343.877 -13343.877 -13484.278 -13484.278 271.61348 271.61348 48276.381 48276.381 917.2567 917.2567 Loop time of 46.2373 on 1 procs for 1000 steps with 4000 atoms Performance: 1.869 ns/day, 12.844 hours/ns, 21.628 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.883 | 45.883 | 45.883 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086891 | 0.086891 | 0.086891 | 0.0 | 0.19 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.24479 | 0.24479 | 0.24479 | 0.0 | 0.53 Other | | 0.02267 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27954e+06 ave 1.27954e+06 max 1.27954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279538 Ave neighs/atom = 319.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.305317097605, Press = -0.359194657139819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13343.877 -13343.877 -13484.278 -13484.278 271.61348 271.61348 48276.381 48276.381 917.2567 917.2567 47000 -13338.173 -13338.173 -13479.171 -13479.171 272.77092 272.77092 48259.95 48259.95 1619.2253 1619.2253 Loop time of 45.9302 on 1 procs for 1000 steps with 4000 atoms Performance: 1.881 ns/day, 12.758 hours/ns, 21.772 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.504 | 45.504 | 45.504 | 0.0 | 99.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.24 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24461 | 0.24461 | 0.24461 | 0.0 | 0.53 Other | | 0.07243 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2797e+06 ave 1.2797e+06 max 1.2797e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279704 Ave neighs/atom = 319.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.300164706174, Press = -0.69083972163528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13338.173 -13338.173 -13479.171 -13479.171 272.77092 272.77092 48259.95 48259.95 1619.2253 1619.2253 48000 -13340.809 -13340.809 -13481.584 -13481.584 272.33835 272.33835 48291.636 48291.636 741.96269 741.96269 Loop time of 47.543 on 1 procs for 1000 steps with 4000 atoms Performance: 1.817 ns/day, 13.206 hours/ns, 21.034 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.089 | 47.089 | 47.089 | 0.0 | 99.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.177 | 0.177 | 0.177 | 0.0 | 0.37 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25433 | 0.25433 | 0.25433 | 0.0 | 0.53 Other | | 0.02243 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27958e+06 ave 1.27958e+06 max 1.27958e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279582 Ave neighs/atom = 319.896 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.341725504841, Press = -1.26736914058789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13340.809 -13340.809 -13481.584 -13481.584 272.33835 272.33835 48291.636 48291.636 741.96269 741.96269 49000 -13338.115 -13338.115 -13482.641 -13482.641 279.59618 279.59618 48344.808 48344.808 -916.80931 -916.80931 Loop time of 44.196 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.277 hours/ns, 22.626 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.862 | 43.862 | 43.862 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086591 | 0.086591 | 0.086591 | 0.0 | 0.20 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.20531 | 0.20531 | 0.20531 | 0.0 | 0.46 Other | | 0.04251 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27961e+06 ave 1.27961e+06 max 1.27961e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279606 Ave neighs/atom = 319.901 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.350070382995, Press = -1.6937773165907 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13338.115 -13338.115 -13482.641 -13482.641 279.59618 279.59618 48344.808 48344.808 -916.80931 -916.80931 50000 -13344.61 -13344.61 -13484.538 -13484.538 270.70008 270.70008 48370.425 48370.425 -1815.815 -1815.815 Loop time of 40.4073 on 1 procs for 1000 steps with 4000 atoms Performance: 2.138 ns/day, 11.224 hours/ns, 24.748 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.012 | 40.012 | 40.012 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067825 | 0.067825 | 0.067825 | 0.0 | 0.17 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.28473 | 0.28473 | 0.28473 | 0.0 | 0.70 Other | | 0.04239 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27951e+06 ave 1.27951e+06 max 1.27951e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279510 Ave neighs/atom = 319.877 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.379343261829, Press = -1.5820068845057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13344.61 -13344.61 -13484.538 -13484.538 270.70008 270.70008 48370.425 48370.425 -1815.815 -1815.815 51000 -13342.533 -13342.533 -13481.754 -13481.754 269.33257 269.33257 48351.429 48351.429 -1177.9215 -1177.9215 Loop time of 40.5697 on 1 procs for 1000 steps with 4000 atoms Performance: 2.130 ns/day, 11.269 hours/ns, 24.649 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.176 | 40.176 | 40.176 | 0.0 | 99.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10691 | 0.10691 | 0.10691 | 0.0 | 0.26 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2445 | 0.2445 | 0.2445 | 0.0 | 0.60 Other | | 0.04239 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2796e+06 ave 1.2796e+06 max 1.2796e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279600 Ave neighs/atom = 319.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.329153177644, Press = -0.497487651175131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13342.533 -13342.533 -13481.754 -13481.754 269.33257 269.33257 48351.429 48351.429 -1177.9215 -1177.9215 52000 -13340.816 -13340.816 -13482.172 -13482.172 273.46188 273.46188 48321.115 48321.115 -331.93254 -331.93254 Loop time of 38.1579 on 1 procs for 1000 steps with 4000 atoms Performance: 2.264 ns/day, 10.599 hours/ns, 26.207 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.885 | 37.885 | 37.885 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067033 | 0.067033 | 0.067033 | 0.0 | 0.18 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.18322 | 0.18322 | 0.18322 | 0.0 | 0.48 Other | | 0.02217 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27954e+06 ave 1.27954e+06 max 1.27954e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279542 Ave neighs/atom = 319.885 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.33376096204, Press = -0.501688399937595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13340.816 -13340.816 -13482.172 -13482.172 273.46188 273.46188 48321.115 48321.115 -331.93254 -331.93254 53000 -13344.014 -13344.014 -13484.311 -13484.311 271.4153 271.4153 48307.436 48307.436 -43.47168 -43.47168 Loop time of 34.45 on 1 procs for 1000 steps with 4000 atoms Performance: 2.508 ns/day, 9.569 hours/ns, 29.028 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.096 | 34.096 | 34.096 | 0.0 | 98.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087277 | 0.087277 | 0.087277 | 0.0 | 0.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.22422 | 0.22422 | 0.22422 | 0.0 | 0.65 Other | | 0.04291 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27959e+06 ave 1.27959e+06 max 1.27959e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279588 Ave neighs/atom = 319.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.299209973147, Press = -0.517760074021456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.673 | 8.673 | 8.673 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13344.014 -13344.014 -13484.311 -13484.311 271.4153 271.4153 48307.436 48307.436 -43.47168 -43.47168 54000 -13340.792 -13340.792 -13481.572 -13481.572 272.34858 272.34858 48303.058 48303.058 232.20334 232.20334 Loop time of 44.8096 on 1 procs for 1000 steps with 4000 atoms Performance: 1.928 ns/day, 12.447 hours/ns, 22.317 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.446 | 44.446 | 44.446 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067886 | 0.067886 | 0.067886 | 0.0 | 0.15 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.26714 | 0.26714 | 0.26714 | 0.0 | 0.60 Other | | 0.02834 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10895 ave 10895 max 10895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27969e+06 ave 1.27969e+06 max 1.27969e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279688 Ave neighs/atom = 319.922 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 48312.5600506059 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0