# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863848514854908*${_u_distance} variable latticeconst_converted equal 2.863848514854908*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86384851485491 Lattice spacing in x,y,z = 2.86385 2.86385 2.86385 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6385 28.6385 28.6385) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000227213 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim Morse_Shifted_GirifalcoWeizer_1959HighCutoff_Fe__MO_147603128437_003 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23488.2210722736 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*${_u_distance}) variable V0_metal equal 23488.2210722736/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23488.2210722736*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23488.2210722736 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 11.9775 ghost atom cutoff = 11.9775 binsize = 5.98874, bins = 5 5 5 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 11.9775 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 8.294 | 8.294 | 8.294 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8283.9084 -8283.9084 -8354.488 -8354.488 273.15 273.15 23488.221 23488.221 3209.5856 3209.5856 1000 -8212.8909 -8212.8909 -8285.6128 -8285.6128 281.44103 281.44103 23695.974 23695.974 -1897.3744 -1897.3744 Loop time of 93.3417 on 1 procs for 1000 steps with 2000 atoms Performance: 0.926 ns/day, 25.928 hours/ns, 10.713 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.55 | 92.55 | 92.55 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26936 | 0.26936 | 0.26936 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.44544 | 0.44544 | 0.44544 | 0.0 | 0.48 Other | | 0.07648 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.216e+06 ave 1.216e+06 max 1.216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1216000 Ave neighs/atom = 608 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8212.8909 -8212.8909 -8285.6128 -8285.6128 281.44103 281.44103 23695.974 23695.974 -1897.3744 -1897.3744 2000 -8210.7952 -8210.7952 -8282.6288 -8282.6288 278.00334 278.00334 23691.441 23691.441 -1276.3057 -1276.3057 Loop time of 98.7978 on 1 procs for 1000 steps with 2000 atoms Performance: 0.875 ns/day, 27.444 hours/ns, 10.122 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.116 | 98.116 | 98.116 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27659 | 0.27659 | 0.27659 | 0.0 | 0.28 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.32876 | 0.32876 | 0.32876 | 0.0 | 0.33 Other | | 0.07596 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2085e+06 ave 1.2085e+06 max 1.2085e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208502 Ave neighs/atom = 604.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8210.7952 -8210.7952 -8282.6288 -8282.6288 278.00334 278.00334 23691.441 23691.441 -1276.3057 -1276.3057 3000 -8214.9957 -8214.9957 -8282.9479 -8282.9479 262.98168 262.98168 23645.154 23645.154 1893.933 1893.933 Loop time of 95.7989 on 1 procs for 1000 steps with 2000 atoms Performance: 0.902 ns/day, 26.611 hours/ns, 10.439 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.272 | 95.272 | 95.272 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18389 | 0.18389 | 0.18389 | 0.0 | 0.19 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.32684 | 0.32684 | 0.32684 | 0.0 | 0.34 Other | | 0.01563 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20826e+06 ave 1.20826e+06 max 1.20826e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208258 Ave neighs/atom = 604.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8214.9957 -8214.9957 -8282.9479 -8282.9479 262.98168 262.98168 23645.154 23645.154 1893.933 1893.933 4000 -8210.6886 -8210.6886 -8280.9411 -8280.9411 271.88429 271.88429 23689.588 23689.588 -888.97519 -888.97519 Loop time of 95.6666 on 1 procs for 1000 steps with 2000 atoms Performance: 0.903 ns/day, 26.574 hours/ns, 10.453 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.84 | 94.84 | 94.84 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36463 | 0.36463 | 0.36463 | 0.0 | 0.38 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44616 | 0.44616 | 0.44616 | 0.0 | 0.47 Other | | 0.0156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20934e+06 ave 1.20934e+06 max 1.20934e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209336 Ave neighs/atom = 604.668 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8210.6886 -8210.6886 -8280.9411 -8280.9411 271.88429 271.88429 23689.588 23689.588 -888.97519 -888.97519 5000 -8214.5215 -8214.5215 -8283.6184 -8283.6184 267.41215 267.41215 23681.491 23681.491 -757.70244 -757.70244 Loop time of 96.0214 on 1 procs for 1000 steps with 2000 atoms Performance: 0.900 ns/day, 26.673 hours/ns, 10.414 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.308 | 95.308 | 95.308 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30558 | 0.30558 | 0.30558 | 0.0 | 0.32 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.32728 | 0.32728 | 0.32728 | 0.0 | 0.34 Other | | 0.08019 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20662e+06 ave 1.20662e+06 max 1.20662e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206622 Ave neighs/atom = 603.311 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 269.166263079902, Press = -668.25084065889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8214.5215 -8214.5215 -8283.6184 -8283.6184 267.41215 267.41215 23681.491 23681.491 -757.70244 -757.70244 6000 -8211.6307 -8211.6307 -8283.4696 -8283.4696 278.02387 278.02387 23616.319 23616.319 4040.505 4040.505 Loop time of 95.1964 on 1 procs for 1000 steps with 2000 atoms Performance: 0.908 ns/day, 26.443 hours/ns, 10.505 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.636 | 94.636 | 94.636 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24417 | 0.24417 | 0.24417 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30031 | 0.30031 | 0.30031 | 0.0 | 0.32 Other | | 0.01546 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20793e+06 ave 1.20793e+06 max 1.20793e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207928 Ave neighs/atom = 603.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.549262762893, Press = 7.17305633815387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8211.6307 -8211.6307 -8283.4696 -8283.4696 278.02387 278.02387 23616.319 23616.319 4040.505 4040.505 7000 -8212.0495 -8212.0495 -8282.4427 -8282.4427 272.42914 272.42914 23700.695 23700.695 -1927.7096 -1927.7096 Loop time of 94.9001 on 1 procs for 1000 steps with 2000 atoms Performance: 0.910 ns/day, 26.361 hours/ns, 10.537 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.252 | 94.252 | 94.252 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27362 | 0.27362 | 0.27362 | 0.0 | 0.29 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32948 | 0.32948 | 0.32948 | 0.0 | 0.35 Other | | 0.04541 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21071e+06 ave 1.21071e+06 max 1.21071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210708 Ave neighs/atom = 605.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.47854391695, Press = 23.336909139845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8212.0495 -8212.0495 -8282.4427 -8282.4427 272.42914 272.42914 23700.695 23700.695 -1927.7096 -1927.7096 8000 -8211.0155 -8211.0155 -8284.0511 -8284.0511 282.65525 282.65525 23688.224 23688.224 -1168.1285 -1168.1285 Loop time of 94.4851 on 1 procs for 1000 steps with 2000 atoms Performance: 0.914 ns/day, 26.246 hours/ns, 10.584 timesteps/s 25.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.745 | 93.745 | 93.745 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27415 | 0.27415 | 0.27415 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.39031 | 0.39031 | 0.39031 | 0.0 | 0.41 Other | | 0.07553 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20778e+06 ave 1.20778e+06 max 1.20778e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207784 Ave neighs/atom = 603.892 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.357524908669, Press = -18.6923170735847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8211.0155 -8211.0155 -8284.0511 -8284.0511 282.65525 282.65525 23688.224 23688.224 -1168.1285 -1168.1285 9000 -8209.5442 -8209.5442 -8280.8743 -8280.8743 276.05466 276.05466 23652.293 23652.293 1765.7186 1765.7186 Loop time of 94.6193 on 1 procs for 1000 steps with 2000 atoms Performance: 0.913 ns/day, 26.283 hours/ns, 10.569 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.04 | 94.04 | 94.04 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23359 | 0.23359 | 0.23359 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30021 | 0.30021 | 0.30021 | 0.0 | 0.32 Other | | 0.04517 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20894e+06 ave 1.20894e+06 max 1.20894e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208938 Ave neighs/atom = 604.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.251591854483, Press = -1.64046735878581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8209.5442 -8209.5442 -8280.8743 -8280.8743 276.05466 276.05466 23652.293 23652.293 1765.7186 1765.7186 10000 -8214.3189 -8214.3189 -8282.4742 -8282.4742 263.76779 263.76779 23675.264 23675.264 -253.18715 -253.18715 Loop time of 91.0375 on 1 procs for 1000 steps with 2000 atoms Performance: 0.949 ns/day, 25.288 hours/ns, 10.984 timesteps/s 26.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.509 | 90.509 | 90.509 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21304 | 0.21304 | 0.21304 | 0.0 | 0.23 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27036 | 0.27036 | 0.27036 | 0.0 | 0.30 Other | | 0.04533 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20971e+06 ave 1.20971e+06 max 1.20971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209714 Ave neighs/atom = 604.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.627217314817, Press = 5.31481849429762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8214.3189 -8214.3189 -8282.4742 -8282.4742 263.76779 263.76779 23675.264 23675.264 -253.18715 -253.18715 11000 -8210.5869 -8210.5869 -8280.4961 -8280.4961 270.55571 270.55571 23706.126 23706.126 -2089.5622 -2089.5622 Loop time of 89.9481 on 1 procs for 1000 steps with 2000 atoms Performance: 0.961 ns/day, 24.986 hours/ns, 11.118 timesteps/s 26.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.308 | 89.308 | 89.308 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22383 | 0.22383 | 0.22383 | 0.0 | 0.25 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.37065 | 0.37065 | 0.37065 | 0.0 | 0.41 Other | | 0.04555 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20944e+06 ave 1.20944e+06 max 1.20944e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209436 Ave neighs/atom = 604.718 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.648028093283, Press = -9.50289853289323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8210.5869 -8210.5869 -8280.4961 -8280.4961 270.55571 270.55571 23706.126 23706.126 -2089.5622 -2089.5622 12000 -8213.1743 -8213.1743 -8283.3654 -8283.3654 271.64673 271.64673 23620.607 23620.607 3609.969 3609.969 Loop time of 86.3094 on 1 procs for 1000 steps with 2000 atoms Performance: 1.001 ns/day, 23.975 hours/ns, 11.586 timesteps/s 27.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.53 | 85.53 | 85.53 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3945 | 0.3945 | 0.3945 | 0.0 | 0.46 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.37016 | 0.37016 | 0.37016 | 0.0 | 0.43 Other | | 0.01516 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20813e+06 ave 1.20813e+06 max 1.20813e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208126 Ave neighs/atom = 604.063 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.6909674843, Press = -7.75657039972884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8213.1743 -8213.1743 -8283.3654 -8283.3654 271.64673 271.64673 23620.607 23620.607 3609.969 3609.969 13000 -8213.0233 -8213.0233 -8283.5663 -8283.5663 273.00843 273.00843 23672.359 23672.359 -72.00503 -72.00503 Loop time of 88.4141 on 1 procs for 1000 steps with 2000 atoms Performance: 0.977 ns/day, 24.559 hours/ns, 11.310 timesteps/s 26.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.788 | 87.788 | 87.788 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21042 | 0.21042 | 0.21042 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.38031 | 0.38031 | 0.38031 | 0.0 | 0.43 Other | | 0.03566 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21125e+06 ave 1.21125e+06 max 1.21125e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1211250 Ave neighs/atom = 605.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.915382638868, Press = 5.3499025854755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8213.0233 -8213.0233 -8283.5663 -8283.5663 273.00843 273.00843 23672.359 23672.359 -72.00503 -72.00503 14000 -8213.0087 -8213.0087 -8282.9375 -8282.9375 270.63166 270.63166 23685.535 23685.535 -969.77395 -969.77395 Loop time of 88.1094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.981 ns/day, 24.475 hours/ns, 11.350 timesteps/s 26.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.511 | 87.511 | 87.511 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28332 | 0.28332 | 0.28332 | 0.0 | 0.32 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29992 | 0.29992 | 0.29992 | 0.0 | 0.34 Other | | 0.01519 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20937e+06 ave 1.20937e+06 max 1.20937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209368 Ave neighs/atom = 604.684 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.778747670111, Press = -4.70232127571885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8213.0087 -8213.0087 -8282.9375 -8282.9375 270.63166 270.63166 23685.535 23685.535 -969.77395 -969.77395 15000 -8211.607 -8211.607 -8283.4631 -8283.4631 278.09045 278.09045 23655.532 23655.532 1192.0115 1192.0115 Loop time of 83.3289 on 1 procs for 1000 steps with 2000 atoms Performance: 1.037 ns/day, 23.147 hours/ns, 12.001 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.931 | 82.931 | 82.931 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14299 | 0.14299 | 0.14299 | 0.0 | 0.17 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23994 | 0.23994 | 0.23994 | 0.0 | 0.29 Other | | 0.01525 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20886e+06 ave 1.20886e+06 max 1.20886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208864 Ave neighs/atom = 604.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.819745931973, Press = -1.02751801128495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8211.607 -8211.607 -8283.4631 -8283.4631 278.09045 278.09045 23655.532 23655.532 1192.0115 1192.0115 16000 -8211.7164 -8211.7164 -8282.8013 -8282.8013 275.10586 275.10586 23689.633 23689.633 -1170.1497 -1170.1497 Loop time of 81.066 on 1 procs for 1000 steps with 2000 atoms Performance: 1.066 ns/day, 22.518 hours/ns, 12.336 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.356 | 80.356 | 80.356 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25338 | 0.25338 | 0.25338 | 0.0 | 0.31 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.3705 | 0.3705 | 0.3705 | 0.0 | 0.46 Other | | 0.08579 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20965e+06 ave 1.20965e+06 max 1.20965e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209648 Ave neighs/atom = 604.824 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.899511981297, Press = 1.85341914075641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8211.7164 -8211.7164 -8282.8013 -8282.8013 275.10586 275.10586 23689.633 23689.633 -1170.1497 -1170.1497 17000 -8213.6518 -8213.6518 -8284.2164 -8284.2164 273.09212 273.09212 23688.715 23688.715 -1316.7033 -1316.7033 Loop time of 81.877 on 1 procs for 1000 steps with 2000 atoms Performance: 1.055 ns/day, 22.744 hours/ns, 12.213 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.477 | 81.477 | 81.477 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19357 | 0.19357 | 0.19357 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14068 | 0.14068 | 0.14068 | 0.0 | 0.17 Other | | 0.06539 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20853e+06 ave 1.20853e+06 max 1.20853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208526 Ave neighs/atom = 604.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.904984732513, Press = -7.67903845488882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8213.6518 -8213.6518 -8284.2164 -8284.2164 273.09212 273.09212 23688.715 23688.715 -1316.7033 -1316.7033 18000 -8208.489 -8208.489 -8283.2241 -8283.2241 289.23237 289.23237 23626.569 23626.569 3451.7909 3451.7909 Loop time of 76.9097 on 1 procs for 1000 steps with 2000 atoms Performance: 1.123 ns/day, 21.364 hours/ns, 13.002 timesteps/s 30.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.38 | 76.38 | 76.38 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22355 | 0.22355 | 0.22355 | 0.0 | 0.29 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.26055 | 0.26055 | 0.26055 | 0.0 | 0.34 Other | | 0.04523 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20748e+06 ave 1.20748e+06 max 1.20748e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207480 Ave neighs/atom = 603.74 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.894456511241, Press = 0.367435030365634 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8208.489 -8208.489 -8283.2241 -8283.2241 289.23237 289.23237 23626.569 23626.569 3451.7909 3451.7909 19000 -8212.4858 -8212.4858 -8283.8232 -8283.8232 276.08293 276.08293 23690.469 23690.469 -1355.705 -1355.705 Loop time of 70.1711 on 1 procs for 1000 steps with 2000 atoms Performance: 1.231 ns/day, 19.492 hours/ns, 14.251 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.651 | 69.651 | 69.651 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18381 | 0.18381 | 0.18381 | 0.0 | 0.26 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.30041 | 0.30041 | 0.30041 | 0.0 | 0.43 Other | | 0.03533 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21025e+06 ave 1.21025e+06 max 1.21025e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210248 Ave neighs/atom = 605.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.798002248912, Press = 2.36359779338416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8212.4858 -8212.4858 -8283.8232 -8283.8232 276.08293 276.08293 23690.469 23690.469 -1355.705 -1355.705 20000 -8213.504 -8213.504 -8284.4055 -8284.4055 274.39593 274.39593 23681.918 23681.918 -844.60578 -844.60578 Loop time of 67.9937 on 1 procs for 1000 steps with 2000 atoms Performance: 1.271 ns/day, 18.887 hours/ns, 14.707 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.494 | 67.494 | 67.494 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20364 | 0.20364 | 0.20364 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28019 | 0.28019 | 0.28019 | 0.0 | 0.41 Other | | 0.01547 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20726e+06 ave 1.20726e+06 max 1.20726e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207262 Ave neighs/atom = 603.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.725339949438, Press = -3.87058891792945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8213.504 -8213.504 -8284.4055 -8284.4055 274.39593 274.39593 23681.918 23681.918 -844.60578 -844.60578 21000 -8213.8718 -8213.8718 -8284.395 -8284.395 272.93191 272.93191 23642.761 23642.761 1966.4082 1966.4082 Loop time of 66.1424 on 1 procs for 1000 steps with 2000 atoms Performance: 1.306 ns/day, 18.373 hours/ns, 15.119 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.583 | 65.583 | 65.583 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3053 | 0.3053 | 0.3053 | 0.0 | 0.46 Other | | 0.09549 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20878e+06 ave 1.20878e+06 max 1.20878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208780 Ave neighs/atom = 604.39 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.544365209689, Press = -0.185737479412555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8213.8718 -8213.8718 -8284.395 -8284.395 272.93191 272.93191 23642.761 23642.761 1966.4082 1966.4082 22000 -8213.4881 -8213.4881 -8283.9483 -8283.9483 272.68838 272.68838 23693.244 23693.244 -1639.1492 -1639.1492 Loop time of 67.4246 on 1 procs for 1000 steps with 2000 atoms Performance: 1.281 ns/day, 18.729 hours/ns, 14.831 timesteps/s 34.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.962 | 66.962 | 66.962 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18299 | 0.18299 | 0.18299 | 0.0 | 0.27 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24377 | 0.24377 | 0.24377 | 0.0 | 0.36 Other | | 0.03538 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20964e+06 ave 1.20964e+06 max 1.20964e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209644 Ave neighs/atom = 604.822 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.611972365937, Press = 1.9838050556825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8213.4881 -8213.4881 -8283.9483 -8283.9483 272.68838 272.68838 23693.244 23693.244 -1639.1492 -1639.1492 23000 -8208.3436 -8208.3436 -8280.372 -8280.372 278.7574 278.7574 23693.311 23693.311 -1073.4441 -1073.4441 Loop time of 64.5251 on 1 procs for 1000 steps with 2000 atoms Performance: 1.339 ns/day, 17.924 hours/ns, 15.498 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.059 | 64.059 | 64.059 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14328 | 0.14328 | 0.14328 | 0.0 | 0.22 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26704 | 0.26704 | 0.26704 | 0.0 | 0.41 Other | | 0.0553 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20758e+06 ave 1.20758e+06 max 1.20758e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207576 Ave neighs/atom = 603.788 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.691115009173, Press = -4.98821661074726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8208.3436 -8208.3436 -8280.372 -8280.372 278.7574 278.7574 23693.311 23693.311 -1073.4441 -1073.4441 24000 -8213.9206 -8213.9206 -8284.4976 -8284.4976 273.1402 273.1402 23631.279 23631.279 2749.2231 2749.2231 Loop time of 60.1702 on 1 procs for 1000 steps with 2000 atoms Performance: 1.436 ns/day, 16.714 hours/ns, 16.620 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.711 | 59.711 | 59.711 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17336 | 0.17336 | 0.17336 | 0.0 | 0.29 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25066 | 0.25066 | 0.25066 | 0.0 | 0.42 Other | | 0.03545 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20741e+06 ave 1.20741e+06 max 1.20741e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207408 Ave neighs/atom = 603.704 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.730213024909, Press = 0.165819644798288 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8213.9206 -8213.9206 -8284.4976 -8284.4976 273.1402 273.1402 23631.279 23631.279 2749.2231 2749.2231 25000 -8210.2251 -8210.2251 -8281.4492 -8281.4492 275.64492 275.64492 23688.041 23688.041 -876.12156 -876.12156 Loop time of 61.8456 on 1 procs for 1000 steps with 2000 atoms Performance: 1.397 ns/day, 17.179 hours/ns, 16.169 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.327 | 61.327 | 61.327 | 0.0 | 99.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18274 | 0.18274 | 0.18274 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30065 | 0.30065 | 0.30065 | 0.0 | 0.49 Other | | 0.03531 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20996e+06 ave 1.20996e+06 max 1.20996e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209962 Ave neighs/atom = 604.981 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.796922735446, Press = 0.814746339426175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8210.2251 -8210.2251 -8281.4492 -8281.4492 275.64492 275.64492 23688.041 23688.041 -876.12156 -876.12156 26000 -8212.4772 -8212.4772 -8283.8612 -8283.8612 276.26329 276.26329 23676.661 23676.661 -364.54751 -364.54751 Loop time of 59.9539 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.654 hours/ns, 16.679 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.506 | 59.506 | 59.506 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26289 | 0.26289 | 0.26289 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16988 | 0.16988 | 0.16988 | 0.0 | 0.28 Other | | 0.01509 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20791e+06 ave 1.20791e+06 max 1.20791e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207910 Ave neighs/atom = 603.955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.678367006743, Press = -1.02306993903901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8212.4772 -8212.4772 -8283.8612 -8283.8612 276.26329 276.26329 23676.661 23676.661 -364.54751 -364.54751 27000 -8213.7958 -8213.7958 -8285.3227 -8285.3227 276.81623 276.81623 23662.107 23662.107 454.84463 454.84463 Loop time of 59.9616 on 1 procs for 1000 steps with 2000 atoms Performance: 1.441 ns/day, 16.656 hours/ns, 16.677 timesteps/s 39.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.552 | 59.552 | 59.552 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20368 | 0.20368 | 0.20368 | 0.0 | 0.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17046 | 0.17046 | 0.17046 | 0.0 | 0.28 Other | | 0.03544 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20825e+06 ave 1.20825e+06 max 1.20825e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208250 Ave neighs/atom = 604.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.589755687051, Press = -1.09548638226173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8213.7958 -8213.7958 -8285.3227 -8285.3227 276.81623 276.81623 23662.107 23662.107 454.84463 454.84463 28000 -8210.5793 -8210.5793 -8283.9351 -8283.9351 283.89468 283.89468 23671.843 23671.843 73.831312 73.831312 Loop time of 58.9694 on 1 procs for 1000 steps with 2000 atoms Performance: 1.465 ns/day, 16.380 hours/ns, 16.958 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.51 | 58.51 | 58.51 | 0.0 | 99.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18294 | 0.18294 | 0.18294 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2207 | 0.2207 | 0.2207 | 0.0 | 0.37 Other | | 0.05528 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20936e+06 ave 1.20936e+06 max 1.20936e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209360 Ave neighs/atom = 604.68 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.551371926775, Press = 1.48974773027681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8210.5793 -8210.5793 -8283.9351 -8283.9351 283.89468 283.89468 23671.843 23671.843 73.831312 73.831312 29000 -8212.9818 -8212.9818 -8283.6093 -8283.6093 273.33578 273.33578 23707.168 23707.168 -2528.7362 -2528.7362 Loop time of 60.4439 on 1 procs for 1000 steps with 2000 atoms Performance: 1.429 ns/day, 16.790 hours/ns, 16.544 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.793 | 59.793 | 59.793 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30359 | 0.30359 | 0.30359 | 0.0 | 0.50 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.33255 | 0.33255 | 0.33255 | 0.0 | 0.55 Other | | 0.01519 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20937e+06 ave 1.20937e+06 max 1.20937e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209374 Ave neighs/atom = 604.687 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.581590880226, Press = -2.14772287012581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8212.9818 -8212.9818 -8283.6093 -8283.6093 273.33578 273.33578 23707.168 23707.168 -2528.7362 -2528.7362 30000 -8214.4792 -8214.4792 -8282.9854 -8282.9854 265.12609 265.12609 23635.858 23635.858 2539.1247 2539.1247 Loop time of 59.1909 on 1 procs for 1000 steps with 2000 atoms Performance: 1.460 ns/day, 16.442 hours/ns, 16.894 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.884 | 58.884 | 58.884 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082504 | 0.082504 | 0.082504 | 0.0 | 0.14 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 0.29 Other | | 0.05517 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20745e+06 ave 1.20745e+06 max 1.20745e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207450 Ave neighs/atom = 603.725 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.663588372756, Press = -1.85228650787373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8214.4792 -8214.4792 -8282.9854 -8282.9854 265.12609 265.12609 23635.858 23635.858 2539.1247 2539.1247 31000 -8212.3316 -8212.3316 -8283.387 -8283.387 274.9917 274.9917 23670.319 23670.319 174.22417 174.22417 Loop time of 59.7789 on 1 procs for 1000 steps with 2000 atoms Performance: 1.445 ns/day, 16.605 hours/ns, 16.728 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.142 | 59.142 | 59.142 | 0.0 | 98.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26261 | 0.26261 | 0.26261 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28857 | 0.28857 | 0.28857 | 0.0 | 0.48 Other | | 0.08529 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20952e+06 ave 1.20952e+06 max 1.20952e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209522 Ave neighs/atom = 604.761 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.632879385854, Press = 1.27427209345206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8212.3316 -8212.3316 -8283.387 -8283.387 274.9917 274.9917 23670.319 23670.319 174.22417 174.22417 32000 -8212.6732 -8212.6732 -8282.719 -8282.719 271.08467 271.08467 23683.843 23683.843 -804.19828 -804.19828 Loop time of 57.3241 on 1 procs for 1000 steps with 2000 atoms Performance: 1.507 ns/day, 15.923 hours/ns, 17.445 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 56.846 | 56.846 | 56.846 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1126 | 0.1126 | 0.1126 | 0.0 | 0.20 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.35024 | 0.35024 | 0.35024 | 0.0 | 0.61 Other | | 0.01562 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20872e+06 ave 1.20872e+06 max 1.20872e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208716 Ave neighs/atom = 604.358 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.650537192487, Press = -0.841797488342013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8212.6732 -8212.6732 -8282.719 -8282.719 271.08467 271.08467 23683.843 23683.843 -804.19828 -804.19828 33000 -8211.2486 -8211.2486 -8281.622 -8281.622 272.35233 272.35233 23669.197 23669.197 445.67972 445.67972 Loop time of 59.4275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.454 ns/day, 16.508 hours/ns, 16.827 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.019 | 59.019 | 59.019 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18303 | 0.18303 | 0.18303 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21039 | 0.21039 | 0.21039 | 0.0 | 0.35 Other | | 0.01522 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20878e+06 ave 1.20878e+06 max 1.20878e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208776 Ave neighs/atom = 604.388 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.725981177406, Press = -0.696911794780816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8211.2486 -8211.2486 -8281.622 -8281.622 272.35233 272.35233 23669.197 23669.197 445.67972 445.67972 34000 -8213.547 -8213.547 -8285.1315 -8285.1315 277.03963 277.03963 23673.509 23673.509 -314.09563 -314.09563 Loop time of 55.1774 on 1 procs for 1000 steps with 2000 atoms Performance: 1.566 ns/day, 15.327 hours/ns, 18.123 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.869 | 54.869 | 54.869 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10244 | 0.10244 | 0.10244 | 0.0 | 0.19 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.17027 | 0.17027 | 0.17027 | 0.0 | 0.31 Other | | 0.03525 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20861e+06 ave 1.20861e+06 max 1.20861e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208610 Ave neighs/atom = 604.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.70199563408, Press = -0.301461874672161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8213.547 -8213.547 -8285.1315 -8285.1315 277.03963 277.03963 23673.509 23673.509 -314.09563 -314.09563 35000 -8210.5592 -8210.5592 -8282.8498 -8282.8498 279.77198 279.77198 23671.193 23671.193 195.91997 195.91997 Loop time of 50.443 on 1 procs for 1000 steps with 2000 atoms Performance: 1.713 ns/day, 14.012 hours/ns, 19.824 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.055 | 50.055 | 50.055 | 0.0 | 99.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14231 | 0.14231 | 0.14231 | 0.0 | 0.28 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21011 | 0.21011 | 0.21011 | 0.0 | 0.42 Other | | 0.03517 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20902e+06 ave 1.20902e+06 max 1.20902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209020 Ave neighs/atom = 604.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.693430175788, Press = -1.12663588256684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8210.5592 -8210.5592 -8282.8498 -8282.8498 279.77198 279.77198 23671.193 23671.193 195.91997 195.91997 36000 -8214.0043 -8214.0043 -8283.69 -8283.69 269.69081 269.69081 23649.231 23649.231 1492.3447 1492.3447 Loop time of 51.0012 on 1 procs for 1000 steps with 2000 atoms Performance: 1.694 ns/day, 14.167 hours/ns, 19.607 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.593 | 50.593 | 50.593 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14234 | 0.14234 | 0.14234 | 0.0 | 0.28 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.21042 | 0.21042 | 0.21042 | 0.0 | 0.41 Other | | 0.05526 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20897e+06 ave 1.20897e+06 max 1.20897e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208968 Ave neighs/atom = 604.484 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.67977871835, Press = 0.317293204624345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8214.0043 -8214.0043 -8283.69 -8283.69 269.69081 269.69081 23649.231 23649.231 1492.3447 1492.3447 37000 -8211.2693 -8211.2693 -8281.7659 -8281.7659 272.82918 272.82918 23702.672 23702.672 -1972.4423 -1972.4423 Loop time of 49.0363 on 1 procs for 1000 steps with 2000 atoms Performance: 1.762 ns/day, 13.621 hours/ns, 20.393 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.65 | 48.65 | 48.65 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12042 | 0.12042 | 0.12042 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23043 | 0.23043 | 0.23043 | 0.0 | 0.47 Other | | 0.03511 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20905e+06 ave 1.20905e+06 max 1.20905e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209054 Ave neighs/atom = 604.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.659644916604, Press = 0.402168074439931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8211.2693 -8211.2693 -8281.7659 -8281.7659 272.82918 272.82918 23702.672 23702.672 -1972.4423 -1972.4423 38000 -8211.3864 -8211.3864 -8281.6673 -8281.6673 271.99433 271.99433 23683.406 23683.406 -616.18732 -616.18732 Loop time of 48.7709 on 1 procs for 1000 steps with 2000 atoms Performance: 1.772 ns/day, 13.547 hours/ns, 20.504 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.442 | 48.442 | 48.442 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10227 | 0.10227 | 0.10227 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19112 | 0.19112 | 0.19112 | 0.0 | 0.39 Other | | 0.03534 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2078e+06 ave 1.2078e+06 max 1.2078e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207802 Ave neighs/atom = 603.901 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.600969311181, Press = -3.27582265519928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8211.3864 -8211.3864 -8281.6673 -8281.6673 271.99433 271.99433 23683.406 23683.406 -616.18732 -616.18732 39000 -8214.5028 -8214.5028 -8283.8901 -8283.8901 268.53605 268.53605 23638.922 23638.922 2238.6789 2238.6789 Loop time of 46.3132 on 1 procs for 1000 steps with 2000 atoms Performance: 1.866 ns/day, 12.865 hours/ns, 21.592 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.965 | 45.965 | 45.965 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14212 | 0.14212 | 0.14212 | 0.0 | 0.31 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15054 | 0.15054 | 0.15054 | 0.0 | 0.33 Other | | 0.05525 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20887e+06 ave 1.20887e+06 max 1.20887e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208868 Ave neighs/atom = 604.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.536124676601, Press = -0.102746658870624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8214.5028 -8214.5028 -8283.8901 -8283.8901 268.53605 268.53605 23638.922 23638.922 2238.6789 2238.6789 40000 -8210.8442 -8210.8442 -8280.2002 -8280.2002 268.41479 268.41479 23684.079 23684.079 -543.08919 -543.08919 Loop time of 46.2387 on 1 procs for 1000 steps with 2000 atoms Performance: 1.869 ns/day, 12.844 hours/ns, 21.627 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.952 | 45.952 | 45.952 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13051 | 0.13051 | 0.13051 | 0.0 | 0.28 Other | | 0.03503 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20979e+06 ave 1.20979e+06 max 1.20979e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209788 Ave neighs/atom = 604.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.528151402889, Press = 0.130944729826257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8210.8442 -8210.8442 -8280.2002 -8280.2002 268.41479 268.41479 23684.079 23684.079 -543.08919 -543.08919 41000 -8213.4004 -8213.4004 -8285.1042 -8285.1042 277.50091 277.50091 23676.131 23676.131 -505.93621 -505.93621 Loop time of 46.4333 on 1 procs for 1000 steps with 2000 atoms Performance: 1.861 ns/day, 12.898 hours/ns, 21.536 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.124 | 46.124 | 46.124 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10224 | 0.10224 | 0.10224 | 0.0 | 0.22 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1916 | 0.1916 | 0.1916 | 0.0 | 0.41 Other | | 0.01519 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20799e+06 ave 1.20799e+06 max 1.20799e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207994 Ave neighs/atom = 603.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.558407661834, Press = -0.819131118704437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8213.4004 -8213.4004 -8285.1042 -8285.1042 277.50091 277.50091 23676.131 23676.131 -505.93621 -505.93621 42000 -8212.4519 -8212.4519 -8283.4253 -8283.4253 274.6744 274.6744 23659.406 23659.406 907.39254 907.39254 Loop time of 44.8969 on 1 procs for 1000 steps with 2000 atoms Performance: 1.924 ns/day, 12.471 hours/ns, 22.273 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.486 | 44.486 | 44.486 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2041 | 0.2041 | 0.2041 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15137 | 0.15137 | 0.15137 | 0.0 | 0.34 Other | | 0.05537 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20852e+06 ave 1.20852e+06 max 1.20852e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208516 Ave neighs/atom = 604.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.617071533061, Press = -0.717791837764114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8212.4519 -8212.4519 -8283.4253 -8283.4253 274.6744 274.6744 23659.406 23659.406 907.39254 907.39254 43000 -8210.0017 -8210.0017 -8281.9039 -8281.9039 278.2691 278.2691 23675.236 23675.236 -4.3169205 -4.3169205 Loop time of 44.705 on 1 procs for 1000 steps with 2000 atoms Performance: 1.933 ns/day, 12.418 hours/ns, 22.369 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.417 | 44.417 | 44.417 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081761 | 0.081761 | 0.081761 | 0.0 | 0.18 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15103 | 0.15103 | 0.15103 | 0.0 | 0.34 Other | | 0.05524 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20846e+06 ave 1.20846e+06 max 1.20846e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208456 Ave neighs/atom = 604.228 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.636316978155, Press = 0.289204535886279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8210.0017 -8210.0017 -8281.9039 -8281.9039 278.2691 278.2691 23675.236 23675.236 -4.3169205 -4.3169205 44000 -8213.309 -8213.309 -8283.6755 -8283.6755 272.32563 272.32563 23697.914 23697.914 -1902.0063 -1902.0063 Loop time of 44.1275 on 1 procs for 1000 steps with 2000 atoms Performance: 1.958 ns/day, 12.258 hours/ns, 22.662 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.765 | 43.765 | 43.765 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12225 | 0.12225 | 0.12225 | 0.0 | 0.28 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18458 | 0.18458 | 0.18458 | 0.0 | 0.42 Other | | 0.0553 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20768e+06 ave 1.20768e+06 max 1.20768e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207684 Ave neighs/atom = 603.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.673485377779, Press = -1.04265314849883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8213.309 -8213.309 -8283.6755 -8283.6755 272.32563 272.32563 23697.914 23697.914 -1902.0063 -1902.0063 45000 -8211.8825 -8211.8825 -8282.9644 -8282.9644 275.09416 275.09416 23649.971 23649.971 1639.4949 1639.4949 Loop time of 38.0496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.271 ns/day, 10.569 hours/ns, 26.281 timesteps/s 61.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.798 | 37.798 | 37.798 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063474 | 0.063474 | 0.063474 | 0.0 | 0.17 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.1524 | 0.1524 | 0.1524 | 0.0 | 0.40 Other | | 0.0353 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2079e+06 ave 1.2079e+06 max 1.2079e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207904 Ave neighs/atom = 603.952 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.62455702295, Press = -1.85148945410247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8211.8825 -8211.8825 -8282.9644 -8282.9644 275.09416 275.09416 23649.971 23649.971 1639.4949 1639.4949 46000 -8216.0161 -8216.0161 -8285.6482 -8285.6482 269.48327 269.48327 23645.684 23645.684 1523.0242 1523.0242 Loop time of 44.0063 on 1 procs for 1000 steps with 2000 atoms Performance: 1.963 ns/day, 12.224 hours/ns, 22.724 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.677 | 43.677 | 43.677 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14232 | 0.14232 | 0.14232 | 0.0 | 0.32 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13171 | 0.13171 | 0.13171 | 0.0 | 0.30 Other | | 0.05516 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20907e+06 ave 1.20907e+06 max 1.20907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209066 Ave neighs/atom = 604.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.550410046151, Press = 1.19226540615613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8216.0161 -8216.0161 -8285.6482 -8285.6482 269.48327 269.48327 23645.684 23645.684 1523.0242 1523.0242 47000 -8212.4416 -8212.4416 -8284.0133 -8284.0133 276.98995 276.98995 23738.747 23738.747 -4778.6748 -4778.6748 Loop time of 41.8026 on 1 procs for 1000 steps with 2000 atoms Performance: 2.067 ns/day, 11.612 hours/ns, 23.922 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.435 | 41.435 | 41.435 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14208 | 0.14208 | 0.14208 | 0.0 | 0.34 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20993 | 0.20993 | 0.20993 | 0.0 | 0.50 Other | | 0.01521 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20953e+06 ave 1.20953e+06 max 1.20953e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209534 Ave neighs/atom = 604.767 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.543037931495, Press = -0.626811483637485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8212.4416 -8212.4416 -8284.0133 -8284.0133 276.98995 276.98995 23738.747 23738.747 -4778.6748 -4778.6748 48000 -8216.6572 -8216.6572 -8286.0428 -8286.0428 268.52936 268.52936 23651.719 23651.719 981.08983 981.08983 Loop time of 46.4692 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.908 hours/ns, 21.520 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.128 | 46.128 | 46.128 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10143 | 0.10143 | 0.10143 | 0.0 | 0.22 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22502 | 0.22502 | 0.22502 | 0.0 | 0.48 Other | | 0.01491 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20671e+06 ave 1.20671e+06 max 1.20671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206712 Ave neighs/atom = 603.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.514757349696, Press = -2.20506180064371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8216.6572 -8216.6572 -8286.0428 -8286.0428 268.52936 268.52936 23651.719 23651.719 981.08983 981.08983 49000 -8211.0945 -8211.0945 -8283.1188 -8283.1188 278.7413 278.7413 23654.203 23654.203 1356.6234 1356.6234 Loop time of 46.4754 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.910 hours/ns, 21.517 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.207 | 46.207 | 46.207 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12431 | 0.12431 | 0.12431 | 0.0 | 0.27 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10931 | 0.10931 | 0.10931 | 0.0 | 0.24 Other | | 0.03494 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20966e+06 ave 1.20966e+06 max 1.20966e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209662 Ave neighs/atom = 604.831 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.458141375118, Press = 0.580154932217883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8211.0945 -8211.0945 -8283.1188 -8283.1188 278.7413 278.7413 23654.203 23654.203 1356.6234 1356.6234 50000 -8212.5008 -8212.5008 -8283.0261 -8283.0261 272.94012 272.94012 23690.349 23690.349 -1243.2167 -1243.2167 Loop time of 46.7726 on 1 procs for 1000 steps with 2000 atoms Performance: 1.847 ns/day, 12.992 hours/ns, 21.380 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.467 | 46.467 | 46.467 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10212 | 0.10212 | 0.10212 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16892 | 0.16892 | 0.16892 | 0.0 | 0.36 Other | | 0.03493 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.21047e+06 ave 1.21047e+06 max 1.21047e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210474 Ave neighs/atom = 605.237 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.459159083771, Press = -0.0990027615315782 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8212.5008 -8212.5008 -8283.0261 -8283.0261 272.94012 272.94012 23690.349 23690.349 -1243.2167 -1243.2167 51000 -8213.4475 -8213.4475 -8283.1757 -8283.1757 269.85555 269.85555 23666.544 23666.544 339.28255 339.28255 Loop time of 46.4784 on 1 procs for 1000 steps with 2000 atoms Performance: 1.859 ns/day, 12.911 hours/ns, 21.515 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.023 | 46.023 | 46.023 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12128 | 0.12128 | 0.12128 | 0.0 | 0.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29893 | 0.29893 | 0.29893 | 0.0 | 0.64 Other | | 0.03499 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20889e+06 ave 1.20889e+06 max 1.20889e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208886 Ave neighs/atom = 604.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.510296991449, Press = -0.993118218511479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8213.4475 -8213.4475 -8283.1757 -8283.1757 269.85555 269.85555 23666.544 23666.544 339.28255 339.28255 52000 -8212.9355 -8212.9355 -8283.6816 -8283.6816 273.79454 273.79454 23643.096 23643.096 1996.3989 1996.3989 Loop time of 46.7301 on 1 procs for 1000 steps with 2000 atoms Performance: 1.849 ns/day, 12.981 hours/ns, 21.399 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.419 | 46.419 | 46.419 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1019 | 0.1019 | 0.1019 | 0.0 | 0.22 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17348 | 0.17348 | 0.17348 | 0.0 | 0.37 Other | | 0.03521 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20971e+06 ave 1.20971e+06 max 1.20971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209714 Ave neighs/atom = 604.857 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.49161047875, Press = 0.196663191789698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8212.9355 -8212.9355 -8283.6816 -8283.6816 273.79454 273.79454 23643.096 23643.096 1996.3989 1996.3989 53000 -8216.8554 -8216.8554 -8286.687 -8286.687 270.25549 270.25549 23704.01 23704.01 -2770.8535 -2770.8535 Loop time of 46.6501 on 1 procs for 1000 steps with 2000 atoms Performance: 1.852 ns/day, 12.958 hours/ns, 21.436 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.247 | 46.247 | 46.247 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17902 | 0.17902 | 0.17902 | 0.0 | 0.38 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.32 Other | | 0.07501 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2104e+06 ave 1.2104e+06 max 1.2104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1210400 Ave neighs/atom = 605.2 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.483176116346, Press = 0.856657750025461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8216.8554 -8216.8554 -8286.687 -8286.687 270.25549 270.25549 23704.01 23704.01 -2770.8535 -2770.8535 54000 -8211.5955 -8211.5955 -8282.0077 -8282.0077 272.50271 272.50271 23686.227 23686.227 -830.52403 -830.52403 Loop time of 46.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 1.857 ns/day, 12.925 hours/ns, 21.491 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.265 | 46.265 | 46.265 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081566 | 0.081566 | 0.081566 | 0.0 | 0.18 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16967 | 0.16967 | 0.16967 | 0.0 | 0.36 Other | | 0.01496 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20767e+06 ave 1.20767e+06 max 1.20767e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207670 Ave neighs/atom = 603.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.444575391575, Press = -1.72834964587867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8211.5955 -8211.5955 -8282.0077 -8282.0077 272.50271 272.50271 23686.227 23686.227 -830.52403 -830.52403 55000 -8213.1102 -8213.1102 -8282.7857 -8282.7857 269.65114 269.65114 23641.003 23641.003 2238.2316 2238.2316 Loop time of 44.411 on 1 procs for 1000 steps with 2000 atoms Performance: 1.945 ns/day, 12.336 hours/ns, 22.517 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.047 | 44.047 | 44.047 | 0.0 | 99.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099385 | 0.099385 | 0.099385 | 0.0 | 0.22 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22982 | 0.22982 | 0.22982 | 0.0 | 0.52 Other | | 0.03512 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20766e+06 ave 1.20766e+06 max 1.20766e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207664 Ave neighs/atom = 603.832 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.396142666189, Press = 0.133176615316935 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8213.1102 -8213.1102 -8282.7857 -8282.7857 269.65114 269.65114 23641.003 23641.003 2238.2316 2238.2316 56000 -8208.2811 -8208.2811 -8279.5289 -8279.5289 275.73612 275.73612 23695.582 23695.582 -1168.3064 -1168.3064 Loop time of 41.4869 on 1 procs for 1000 steps with 2000 atoms Performance: 2.083 ns/day, 11.524 hours/ns, 24.104 timesteps/s 56.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.16 | 41.16 | 41.16 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12173 | 0.12173 | 0.12173 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14999 | 0.14999 | 0.14999 | 0.0 | 0.36 Other | | 0.05505 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20926e+06 ave 1.20926e+06 max 1.20926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209262 Ave neighs/atom = 604.631 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.399794556727, Press = 0.0594711549421957 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8208.2811 -8208.2811 -8279.5289 -8279.5289 275.73612 275.73612 23695.582 23695.582 -1168.3064 -1168.3064 57000 -8213.4139 -8213.4139 -8283.4996 -8283.4996 271.23898 271.23898 23678.092 23678.092 -455.90931 -455.90931 Loop time of 38.506 on 1 procs for 1000 steps with 2000 atoms Performance: 2.244 ns/day, 10.696 hours/ns, 25.970 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.177 | 38.177 | 38.177 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099616 | 0.099616 | 0.099616 | 0.0 | 0.26 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20461 | 0.20461 | 0.20461 | 0.0 | 0.53 Other | | 0.02508 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20691e+06 ave 1.20691e+06 max 1.20691e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206908 Ave neighs/atom = 603.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.415885141103, Press = -1.14953815364485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8213.4139 -8213.4139 -8283.4996 -8283.4996 271.23898 271.23898 23678.092 23678.092 -455.90931 -455.90931 58000 -8209.368 -8209.368 -8281.8494 -8281.8494 280.51046 280.51046 23645.046 23645.046 2210.5166 2210.5166 Loop time of 40.1454 on 1 procs for 1000 steps with 2000 atoms Performance: 2.152 ns/day, 11.152 hours/ns, 24.909 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.803 | 39.803 | 39.803 | 0.0 | 99.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12111 | 0.12111 | 0.12111 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20597 | 0.20597 | 0.20597 | 0.0 | 0.51 Other | | 0.015 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20763e+06 ave 1.20763e+06 max 1.20763e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207630 Ave neighs/atom = 603.815 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.449623138144, Press = -0.146113416975789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8209.368 -8209.368 -8281.8494 -8281.8494 280.51046 280.51046 23645.046 23645.046 2210.5166 2210.5166 59000 -8212.4132 -8212.4132 -8282.4928 -8282.4928 271.21561 271.21561 23682.553 23682.553 -721.18223 -721.18223 Loop time of 41.1302 on 1 procs for 1000 steps with 2000 atoms Performance: 2.101 ns/day, 11.425 hours/ns, 24.313 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.881 | 40.881 | 40.881 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065116 | 0.065116 | 0.065116 | 0.0 | 0.16 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16938 | 0.16938 | 0.16938 | 0.0 | 0.41 Other | | 0.01494 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20853e+06 ave 1.20853e+06 max 1.20853e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208526 Ave neighs/atom = 604.263 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.437302860242, Press = 0.689929378137648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8212.4132 -8212.4132 -8282.4928 -8282.4928 271.21561 271.21561 23682.553 23682.553 -721.18223 -721.18223 60000 -8213.0242 -8213.0242 -8282.6441 -8282.6441 269.43605 269.43605 23696.918 23696.918 -1750.5042 -1750.5042 Loop time of 42.4358 on 1 procs for 1000 steps with 2000 atoms Performance: 2.036 ns/day, 11.788 hours/ns, 23.565 timesteps/s 54.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.128 | 42.128 | 42.128 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14307 | 0.14307 | 0.14307 | 0.0 | 0.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12962 | 0.12962 | 0.12962 | 0.0 | 0.31 Other | | 0.03498 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20811e+06 ave 1.20811e+06 max 1.20811e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208106 Ave neighs/atom = 604.053 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.439337832086, Press = -1.03600156384443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8213.0242 -8213.0242 -8282.6441 -8282.6441 269.43605 269.43605 23696.918 23696.918 -1750.5042 -1750.5042 61000 -8214.9625 -8214.9625 -8283.8588 -8283.8588 266.63571 266.63571 23638.846 23638.846 2187.8227 2187.8227 Loop time of 43.1974 on 1 procs for 1000 steps with 2000 atoms Performance: 2.000 ns/day, 11.999 hours/ns, 23.150 timesteps/s 53.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.872 | 42.872 | 42.872 | 0.0 | 99.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14123 | 0.14123 | 0.14123 | 0.0 | 0.33 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14941 | 0.14941 | 0.14941 | 0.0 | 0.35 Other | | 0.03491 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20677e+06 ave 1.20677e+06 max 1.20677e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206770 Ave neighs/atom = 603.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.436467387256, Press = -0.443699593778148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8214.9625 -8214.9625 -8283.8588 -8283.8588 266.63571 266.63571 23638.846 23638.846 2187.8227 2187.8227 62000 -8212.2585 -8212.2585 -8283.2443 -8283.2443 274.72234 274.72234 23673.524 23673.524 -112.2144 -112.2144 Loop time of 45.3468 on 1 procs for 1000 steps with 2000 atoms Performance: 1.905 ns/day, 12.596 hours/ns, 22.052 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.942 | 44.942 | 44.942 | 0.0 | 99.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14148 | 0.14148 | 0.14148 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22866 | 0.22866 | 0.22866 | 0.0 | 0.50 Other | | 0.03485 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20973e+06 ave 1.20973e+06 max 1.20973e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209732 Ave neighs/atom = 604.866 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.428752477835, Press = 0.707392285710539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8212.2585 -8212.2585 -8283.2443 -8283.2443 274.72234 274.72234 23673.524 23673.524 -112.2144 -112.2144 63000 -8210.7227 -8210.7227 -8283.3374 -8283.3374 281.02643 281.02643 23699.728 23699.728 -1901.7629 -1901.7629 Loop time of 39.6108 on 1 procs for 1000 steps with 2000 atoms Performance: 2.181 ns/day, 11.003 hours/ns, 25.246 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.346 | 39.346 | 39.346 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12094 | 0.12094 | 0.12094 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12926 | 0.12926 | 0.12926 | 0.0 | 0.33 Other | | 0.01481 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20756e+06 ave 1.20756e+06 max 1.20756e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207564 Ave neighs/atom = 603.782 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467557912094, Press = -0.542256628864422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8210.7227 -8210.7227 -8283.3374 -8283.3374 281.02643 281.02643 23699.728 23699.728 -1901.7629 -1901.7629 64000 -8212.0751 -8212.0751 -8285.6085 -8285.6085 284.5822 284.5822 23665.368 23665.368 265.58054 265.58054 Loop time of 41.5904 on 1 procs for 1000 steps with 2000 atoms Performance: 2.077 ns/day, 11.553 hours/ns, 24.044 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.391 | 41.391 | 41.391 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060753 | 0.060753 | 0.060753 | 0.0 | 0.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12364 | 0.12364 | 0.12364 | 0.0 | 0.30 Other | | 0.01473 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20671e+06 ave 1.20671e+06 max 1.20671e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1206710 Ave neighs/atom = 603.355 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.467407722068, Press = -0.720838215294507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8212.0751 -8212.0751 -8285.6085 -8285.6085 284.5822 284.5822 23665.368 23665.368 265.58054 265.58054 65000 -8211.4689 -8211.4689 -8283.7984 -8283.7984 279.9224 279.9224 23664.16 23664.16 542.24135 542.24135 Loop time of 41.9323 on 1 procs for 1000 steps with 2000 atoms Performance: 2.060 ns/day, 11.648 hours/ns, 23.848 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.647 | 41.647 | 41.647 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081109 | 0.081109 | 0.081109 | 0.0 | 0.19 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16933 | 0.16933 | 0.16933 | 0.0 | 0.40 Other | | 0.03498 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20842e+06 ave 1.20842e+06 max 1.20842e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208422 Ave neighs/atom = 604.211 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.447007182252, Press = 0.216744407396167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8211.4689 -8211.4689 -8283.7984 -8283.7984 279.9224 279.9224 23664.16 23664.16 542.24135 542.24135 66000 -8215.7368 -8215.7368 -8285.5782 -8285.5782 270.29313 270.29313 23689.685 23689.685 -1600.3265 -1600.3265 Loop time of 46.0636 on 1 procs for 1000 steps with 2000 atoms Performance: 1.876 ns/day, 12.795 hours/ns, 21.709 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 45.757 | 45.757 | 45.757 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081617 | 0.081617 | 0.081617 | 0.0 | 0.18 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18991 | 0.18991 | 0.18991 | 0.0 | 0.41 Other | | 0.03509 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20781e+06 ave 1.20781e+06 max 1.20781e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207810 Ave neighs/atom = 603.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.409761179187, Press = -0.446267972694219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8215.7368 -8215.7368 -8285.5782 -8285.5782 270.29313 270.29313 23689.685 23689.685 -1600.3265 -1600.3265 67000 -8211.7201 -8211.7201 -8283.6109 -8283.6109 278.22485 278.22485 23656.998 23656.998 1104.9022 1104.9022 Loop time of 41.6701 on 1 procs for 1000 steps with 2000 atoms Performance: 2.073 ns/day, 11.575 hours/ns, 23.998 timesteps/s 55.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.406 | 41.406 | 41.406 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1011 | 0.1011 | 0.1011 | 0.0 | 0.24 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.10851 | 0.10851 | 0.10851 | 0.0 | 0.26 Other | | 0.05485 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20738e+06 ave 1.20738e+06 max 1.20738e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207376 Ave neighs/atom = 603.688 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.40426212758, Press = -1.42400780811535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8211.7201 -8211.7201 -8283.6109 -8283.6109 278.22485 278.22485 23656.998 23656.998 1104.9022 1104.9022 68000 -8212.8645 -8212.8645 -8283.816 -8283.816 274.58969 274.58969 23632.76 23632.76 2785.0784 2785.0784 Loop time of 40.4421 on 1 procs for 1000 steps with 2000 atoms Performance: 2.136 ns/day, 11.234 hours/ns, 24.727 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.116 | 40.116 | 40.116 | 0.0 | 99.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1615 | 0.1615 | 0.1615 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14979 | 0.14979 | 0.14979 | 0.0 | 0.37 Other | | 0.01502 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.2086e+06 ave 1.2086e+06 max 1.2086e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208602 Ave neighs/atom = 604.301 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.398738013554, Press = 1.1549589232638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8212.8645 -8212.8645 -8283.816 -8283.816 274.58969 274.58969 23632.76 23632.76 2785.0784 2785.0784 69000 -8212.9933 -8212.9933 -8280.9818 -8280.9818 263.12279 263.12279 23696.042 23696.042 -1443.1718 -1443.1718 Loop time of 40.9484 on 1 procs for 1000 steps with 2000 atoms Performance: 2.110 ns/day, 11.375 hours/ns, 24.421 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.722 | 40.722 | 40.722 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081436 | 0.081436 | 0.081436 | 0.0 | 0.20 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10985 | 0.10985 | 0.10985 | 0.0 | 0.27 Other | | 0.03496 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20939e+06 ave 1.20939e+06 max 1.20939e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1209386 Ave neighs/atom = 604.693 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.407187614755, Press = 0.112834649733164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8212.9933 -8212.9933 -8280.9818 -8280.9818 263.12279 263.12279 23696.042 23696.042 -1443.1718 -1443.1718 70000 -8214.7529 -8214.7529 -8283.4567 -8283.4567 265.89094 265.89094 23677.366 23677.366 -470.71233 -470.71233 Loop time of 38.9914 on 1 procs for 1000 steps with 2000 atoms Performance: 2.216 ns/day, 10.831 hours/ns, 25.647 timesteps/s 59.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.648 | 38.648 | 38.648 | 0.0 | 99.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085373 | 0.085373 | 0.085373 | 0.0 | 0.22 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.17326 | 0.17326 | 0.17326 | 0.0 | 0.44 Other | | 0.08504 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20731e+06 ave 1.20731e+06 max 1.20731e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1207314 Ave neighs/atom = 603.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.357972346713, Press = -0.753350805682992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 8.297 | 8.297 | 8.297 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8214.7529 -8214.7529 -8283.4567 -8283.4567 265.89094 265.89094 23677.366 23677.366 -470.71233 -470.71233 71000 -8214.0395 -8214.0395 -8284.531 -8284.531 272.80949 272.80949 23646.636 23646.636 1635.9823 1635.9823 Loop time of 41.813 on 1 procs for 1000 steps with 2000 atoms Performance: 2.066 ns/day, 11.615 hours/ns, 23.916 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.547 | 41.547 | 41.547 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10116 | 0.10116 | 0.10116 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14947 | 0.14947 | 0.14947 | 0.0 | 0.36 Other | | 0.01486 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.20819e+06 ave 1.20819e+06 max 1.20819e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1208194 Ave neighs/atom = 604.097 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 23672.3222645945 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0