# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.246869719028479*${_u_distance} variable latticeconst_converted equal 5.246869719028479*1 lattice fcc ${latticeconst_converted} lattice fcc 5.24686971902848 Lattice spacing in x,y,z = 5.24687 5.24687 5.24687 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (52.4687 52.4687 52.4687) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000453949 secs variable mass_converted equal 39.948*${_u_mass} variable mass_converted equal 39.948*1 # specify which KIM Model to use pair_style kim LJ_Truncated_Nguyen_2005_Ar__MO_398194508715_001 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * Ar mass 1 ${mass_converted} mass 1 39.948 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 144444.444190373 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 144444.444190373/(1*1*${_u_distance}) variable V0_metal equal 144444.444190373/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 144444.444190373*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 144444.444190373 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 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 = 17.3 ghost atom cutoff = 17.3 binsize = 8.65, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 15.4 | 15.4 | 15.4 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -176.96715 -176.96715 -349.17616 -349.17616 333.15 333.15 144444.44 144444.44 1273.4272 1273.4272 1000 -23.3941 -23.3941 -184.85957 -184.85957 312.36591 312.36591 203402.24 203402.24 2222.2407 2222.2407 Loop time of 98.544 on 1 procs for 1000 steps with 4000 atoms Performance: 0.877 ns/day, 27.373 hours/ns, 10.148 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.936 | 95.936 | 95.936 | 0.0 | 97.35 Neigh | 1.8114 | 1.8114 | 1.8114 | 0.0 | 1.84 Comm | 0.33972 | 0.33972 | 0.33972 | 0.0 | 0.34 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.37482 | 0.37482 | 0.37482 | 0.0 | 0.38 Other | | 0.0824 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 12127 ave 12127 max 12127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.71865e+06 ave 1.71865e+06 max 1.71865e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1718650 Ave neighs/atom = 429.663 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -23.3941 -23.3941 -184.85957 -184.85957 312.36591 312.36591 203402.24 203402.24 2222.2407 2222.2407 2000 33.067604 33.067604 -140.755 -140.755 336.27161 336.27161 270799.45 270799.45 1045.6335 1045.6335 Loop time of 68.9997 on 1 procs for 1000 steps with 4000 atoms Performance: 1.252 ns/day, 19.167 hours/ns, 14.493 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.839 | 66.839 | 66.839 | 0.0 | 96.87 Neigh | 1.6594 | 1.6594 | 1.6594 | 0.0 | 2.40 Comm | 0.14385 | 0.14385 | 0.14385 | 0.0 | 0.21 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.31665 | 0.31665 | 0.31665 | 0.0 | 0.46 Other | | 0.04088 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10612 ave 10612 max 10612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.27994e+06 ave 1.27994e+06 max 1.27994e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1279938 Ave neighs/atom = 319.985 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 33.067604 33.067604 -140.755 -140.755 336.27161 336.27161 270799.45 270799.45 1045.6335 1045.6335 3000 57.416126 57.416126 -113.03926 -113.03926 329.7575 329.7575 336573.96 336573.96 674.95481 674.95481 Loop time of 55.8032 on 1 procs for 1000 steps with 4000 atoms Performance: 1.548 ns/day, 15.501 hours/ns, 17.920 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.78 | 53.78 | 53.78 | 0.0 | 96.37 Neigh | 1.3503 | 1.3503 | 1.3503 | 0.0 | 2.42 Comm | 0.17698 | 0.17698 | 0.17698 | 0.0 | 0.32 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.43562 | 0.43562 | 0.43562 | 0.0 | 0.78 Other | | 0.06035 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9580 ave 9580 max 9580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02924e+06 ave 1.02924e+06 max 1.02924e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1029240 Ave neighs/atom = 257.31 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 57.416126 57.416126 -113.03926 -113.03926 329.7575 329.7575 336573.96 336573.96 674.95481 674.95481 4000 78.195897 78.195897 -94.34163 -94.34163 333.78554 333.78554 408245.05 408245.05 492.51963 492.51963 Loop time of 44.6782 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.411 hours/ns, 22.382 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.211 | 43.211 | 43.211 | 0.0 | 96.72 Neigh | 0.90939 | 0.90939 | 0.90939 | 0.0 | 2.04 Comm | 0.12434 | 0.12434 | 0.12434 | 0.0 | 0.28 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.39362 | 0.39362 | 0.39362 | 0.0 | 0.88 Other | | 0.04017 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8785 ave 8785 max 8785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 848448 ave 848448 max 848448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 848448 Ave neighs/atom = 212.112 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.41 | 15.41 | 15.41 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 78.195897 78.195897 -94.34163 -94.34163 333.78554 333.78554 408245.05 408245.05 492.51963 492.51963 5000 93.811349 93.811349 -78.479085 -78.479085 333.30753 333.30753 489733.81 489733.81 390.9877 390.9877 Loop time of 34.0197 on 1 procs for 1000 steps with 4000 atoms Performance: 2.540 ns/day, 9.450 hours/ns, 29.395 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.923 | 32.923 | 32.923 | 0.0 | 96.77 Neigh | 0.70542 | 0.70542 | 0.70542 | 0.0 | 2.07 Comm | 0.11764 | 0.11764 | 0.11764 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19453 | 0.19453 | 0.19453 | 0.0 | 0.57 Other | | 0.07961 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8066 ave 8066 max 8066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 710158 ave 710158 max 710158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 710158 Ave neighs/atom = 177.54 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.951857151485, Press = 394.769603093444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 93.811349 93.811349 -78.479085 -78.479085 333.30753 333.30753 489733.81 489733.81 390.9877 390.9877 6000 106.87497 106.87497 -65.210434 -65.210434 332.91089 332.91089 584078.62 584078.62 327.37036 327.37036 Loop time of 27.249 on 1 procs for 1000 steps with 4000 atoms Performance: 3.171 ns/day, 7.569 hours/ns, 36.699 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.166 | 26.166 | 26.166 | 0.0 | 96.03 Neigh | 0.59418 | 0.59418 | 0.59418 | 0.0 | 2.18 Comm | 0.15264 | 0.15264 | 0.15264 | 0.0 | 0.56 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.29693 | 0.29693 | 0.29693 | 0.0 | 1.09 Other | | 0.03905 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7520 ave 7520 max 7520 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 598188 ave 598188 max 598188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 598188 Ave neighs/atom = 149.547 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.356191806199, Press = 352.776084115085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 106.87497 106.87497 -65.210434 -65.210434 332.91089 332.91089 584078.62 584078.62 327.37036 327.37036 7000 117.92627 117.92627 -55.553771 -55.553771 335.6089 335.6089 694758.2 694758.2 260.13897 260.13897 Loop time of 21.8483 on 1 procs for 1000 steps with 4000 atoms Performance: 3.955 ns/day, 6.069 hours/ns, 45.770 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.847 | 20.847 | 20.847 | 0.0 | 95.42 Neigh | 0.53201 | 0.53201 | 0.53201 | 0.0 | 2.44 Comm | 0.15065 | 0.15065 | 0.15065 | 0.0 | 0.69 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.28004 | 0.28004 | 0.28004 | 0.0 | 1.28 Other | | 0.03883 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6932 ave 6932 max 6932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 503964 ave 503964 max 503964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 503964 Ave neighs/atom = 125.991 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.015613927261, Press = 322.154431336565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 117.92627 117.92627 -55.553771 -55.553771 335.6089 335.6089 694758.2 694758.2 260.13897 260.13897 8000 127.28424 127.28424 -46.642894 -46.642894 336.47383 336.47383 823167.97 823167.97 224.28993 224.28993 Loop time of 16.5686 on 1 procs for 1000 steps with 4000 atoms Performance: 5.215 ns/day, 4.602 hours/ns, 60.355 timesteps/s 58.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.78 | 15.78 | 15.78 | 0.0 | 95.24 Neigh | 0.39859 | 0.39859 | 0.39859 | 0.0 | 2.41 Comm | 0.065907 | 0.065907 | 0.065907 | 0.0 | 0.40 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2861 | 0.2861 | 0.2861 | 0.0 | 1.73 Other | | 0.03822 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6400 ave 6400 max 6400 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 426488 ave 426488 max 426488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 426488 Ave neighs/atom = 106.622 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.061944529304, Press = 294.52113080065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 127.28424 127.28424 -46.642894 -46.642894 336.47383 336.47383 823167.97 823167.97 224.28993 224.28993 9000 133.80501 133.80501 -39.456328 -39.456328 335.1858 335.1858 974746.56 974746.56 185.26149 185.26149 Loop time of 14.6442 on 1 procs for 1000 steps with 4000 atoms Performance: 5.900 ns/day, 4.068 hours/ns, 68.287 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.831 | 13.831 | 13.831 | 0.0 | 94.45 Neigh | 0.43243 | 0.43243 | 0.43243 | 0.0 | 2.95 Comm | 0.083868 | 0.083868 | 0.083868 | 0.0 | 0.57 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.2783 | 0.2783 | 0.2783 | 0.0 | 1.90 Other | | 0.01819 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5948 ave 5948 max 5948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 358254 ave 358254 max 358254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 358254 Ave neighs/atom = 89.5635 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.102786058868, Press = 271.509796640978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.42 | 15.42 | 15.42 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 133.80501 133.80501 -39.456328 -39.456328 335.1858 335.1858 974746.56 974746.56 185.26149 185.26149 10000 137.40494 137.40494 -33.452047 -33.452047 330.53443 330.53443 1153651.4 1153651.4 155.37493 155.37493 Loop time of 10.3301 on 1 procs for 1000 steps with 4000 atoms Performance: 8.364 ns/day, 2.869 hours/ns, 96.805 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6752 | 9.6752 | 9.6752 | 0.0 | 93.66 Neigh | 0.31758 | 0.31758 | 0.31758 | 0.0 | 3.07 Comm | 0.041132 | 0.041132 | 0.041132 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.27816 | 0.27816 | 0.27816 | 0.0 | 2.69 Other | | 0.01796 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5529 ave 5529 max 5529 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 302226 ave 302226 max 302226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 302226 Ave neighs/atom = 75.5565 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.090978277002, Press = 251.456147281367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 137.40494 137.40494 -33.452047 -33.452047 330.53443 330.53443 1153651.4 1153651.4 155.37493 155.37493 11000 140.05044 140.05044 -28.74299 -28.74299 326.54233 326.54233 1362082.5 1362082.5 127.05687 127.05687 Loop time of 9.88146 on 1 procs for 1000 steps with 4000 atoms Performance: 8.744 ns/day, 2.745 hours/ns, 101.200 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1562 | 9.1562 | 9.1562 | 0.0 | 92.66 Neigh | 0.29279 | 0.29279 | 0.29279 | 0.0 | 2.96 Comm | 0.058456 | 0.058456 | 0.058456 | 0.0 | 0.59 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.35616 | 0.35616 | 0.35616 | 0.0 | 3.60 Other | | 0.01781 | | | 0.18 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5155 ave 5155 max 5155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 254996 ave 254996 max 254996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 254996 Ave neighs/atom = 63.749 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.218466139232, Press = 233.368549539343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 140.05044 140.05044 -28.74299 -28.74299 326.54233 326.54233 1362082.5 1362082.5 127.05687 127.05687 12000 147.03918 147.03918 -24.42308 -24.42308 331.70538 331.70538 1606024.2 1606024.2 109.50708 109.50708 Loop time of 11.1844 on 1 procs for 1000 steps with 4000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.410 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.2 | 10.2 | 10.2 | 0.0 | 91.20 Neigh | 0.42552 | 0.42552 | 0.42552 | 0.0 | 3.80 Comm | 0.070437 | 0.070437 | 0.070437 | 0.0 | 0.63 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.47039 | 0.47039 | 0.47039 | 0.0 | 4.21 Other | | 0.01759 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4757 ave 4757 max 4757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 218296 ave 218296 max 218296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 218296 Ave neighs/atom = 54.574 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.070275485796, Press = 217.258464511222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 147.03918 147.03918 -24.42308 -24.42308 331.70538 331.70538 1606024.2 1606024.2 109.50708 109.50708 13000 152.33613 152.33613 -20.105211 -20.105211 333.59947 333.59947 1893765 1893765 95.116151 95.116151 Loop time of 9.8549 on 1 procs for 1000 steps with 4000 atoms Performance: 8.767 ns/day, 2.737 hours/ns, 101.472 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9366 | 8.9366 | 8.9366 | 0.0 | 90.68 Neigh | 0.32833 | 0.32833 | 0.32833 | 0.0 | 3.33 Comm | 0.093418 | 0.093418 | 0.093418 | 0.0 | 0.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45975 | 0.45975 | 0.45975 | 0.0 | 4.67 Other | | 0.03676 | | | 0.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4457 ave 4457 max 4457 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 184928 ave 184928 max 184928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 184928 Ave neighs/atom = 46.232 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.933005090736, Press = 202.960437272073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.43 | 15.43 | 15.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 152.33613 152.33613 -20.105211 -20.105211 333.59947 333.59947 1893765 1893765 95.116151 95.116151 14000 154.29098 154.29098 -17.956317 -17.956317 333.22407 333.22407 2233424.7 2233424.7 79.279939 79.279939 Loop time of 8.37931 on 1 procs for 1000 steps with 4000 atoms Performance: 10.311 ns/day, 2.328 hours/ns, 119.342 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.698 | 7.698 | 7.698 | 0.0 | 91.87 Neigh | 0.3421 | 0.3421 | 0.3421 | 0.0 | 4.08 Comm | 0.031888 | 0.031888 | 0.031888 | 0.0 | 0.38 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29069 | 0.29069 | 0.29069 | 0.0 | 3.47 Other | | 0.01659 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4129 ave 4129 max 4129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 156898 ave 156898 max 156898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 156898 Ave neighs/atom = 39.2245 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898045184341, Press = 190.184546507929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 154.29098 154.29098 -17.956317 -17.956317 333.22407 333.22407 2233424.7 2233424.7 79.279939 79.279939 15000 157.06967 157.06967 -15.387489 -15.387489 333.63006 333.63006 2631965.2 2631965.2 67.856088 67.856088 Loop time of 7.39735 on 1 procs for 1000 steps with 4000 atoms Performance: 11.680 ns/day, 2.055 hours/ns, 135.184 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6668 | 6.6668 | 6.6668 | 0.0 | 90.12 Neigh | 0.32621 | 0.32621 | 0.32621 | 0.0 | 4.41 Comm | 0.070224 | 0.070224 | 0.070224 | 0.0 | 0.95 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3176 | 0.3176 | 0.3176 | 0.0 | 4.29 Other | | 0.01645 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3847 ave 3847 max 3847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 132662 ave 132662 max 132662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 132662 Ave neighs/atom = 33.1655 Neighbor list builds = 20 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939240753728, Press = 178.627435411011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 157.06967 157.06967 -15.387489 -15.387489 333.63006 333.63006 2631965.2 2631965.2 67.856088 67.856088 16000 160.47335 160.47335 -13.328201 -13.328201 336.23088 336.23088 3101621.6 3101621.6 58.020144 58.020144 Loop time of 6.53109 on 1 procs for 1000 steps with 4000 atoms Performance: 13.229 ns/day, 1.814 hours/ns, 153.114 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7352 | 5.7352 | 5.7352 | 0.0 | 87.81 Neigh | 0.23379 | 0.23379 | 0.23379 | 0.0 | 3.58 Comm | 0.1083 | 0.1083 | 0.1083 | 0.0 | 1.66 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.37756 | 0.37756 | 0.37756 | 0.0 | 5.78 Other | | 0.07616 | | | 1.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3602 ave 3602 max 3602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 113076 ave 113076 max 113076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 113076 Ave neighs/atom = 28.269 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.909376309304, Press = 168.179804037528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.44 | 15.44 | 15.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 160.47335 160.47335 -13.328201 -13.328201 336.23088 336.23088 3101621.6 3101621.6 58.020144 58.020144 17000 153.52889 153.52889 -11.148718 -11.148718 318.57999 318.57999 3651833.6 3651833.6 46.756052 46.756052 Loop time of 5.26915 on 1 procs for 1000 steps with 4000 atoms Performance: 16.397 ns/day, 1.464 hours/ns, 189.784 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.5562 | 4.5562 | 4.5562 | 0.0 | 86.47 Neigh | 0.29085 | 0.29085 | 0.29085 | 0.0 | 5.52 Comm | 0.026433 | 0.026433 | 0.026433 | 0.0 | 0.50 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.35963 | 0.35963 | 0.35963 | 0.0 | 6.83 Other | | 0.03596 | | | 0.68 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3339 ave 3339 max 3339 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 95836 ave 95836 max 95836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 95836 Ave neighs/atom = 23.959 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939050484337, Press = 158.663202668632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.45 | 15.45 | 15.45 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 153.52889 153.52889 -11.148718 -11.148718 318.57999 318.57999 3651833.6 3651833.6 46.756052 46.756052 18000 159.93582 159.93582 -9.9099505 -9.9099505 328.57815 328.57815 4299117.6 4299117.6 41.037311 41.037311 Loop time of 4.65182 on 1 procs for 1000 steps with 4000 atoms Performance: 18.573 ns/day, 1.292 hours/ns, 214.970 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0352 | 4.0352 | 4.0352 | 0.0 | 86.75 Neigh | 0.31007 | 0.31007 | 0.31007 | 0.0 | 6.67 Comm | 0.04514 | 0.04514 | 0.04514 | 0.0 | 0.97 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.22572 | 0.22572 | 0.22572 | 0.0 | 4.85 Other | | 0.03562 | | | 0.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 81478 ave 81478 max 81478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 81478 Ave neighs/atom = 20.3695 Neighbor list builds = 21 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812778127203, Press = 150.009494863382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 159.93582 159.93582 -9.9099505 -9.9099505 328.57815 328.57815 4299117.6 4299117.6 41.037311 41.037311 19000 162.6122 162.6122 -7.756562 -7.756562 329.58993 329.58993 5063766.4 5063766.4 35.778459 35.778459 Loop time of 4.53972 on 1 procs for 1000 steps with 4000 atoms Performance: 19.032 ns/day, 1.261 hours/ns, 220.278 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.931 | 3.931 | 3.931 | 0.0 | 86.59 Neigh | 0.25407 | 0.25407 | 0.25407 | 0.0 | 5.60 Comm | 0.043983 | 0.043983 | 0.043983 | 0.0 | 0.97 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.29542 | 0.29542 | 0.29542 | 0.0 | 6.51 Other | | 0.01518 | | | 0.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2944 ave 2944 max 2944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 69162 ave 69162 max 69162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 69162 Ave neighs/atom = 17.2905 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873464938495, Press = 142.1261416606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.46 | 15.46 | 15.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 162.6122 162.6122 -7.756562 -7.756562 329.58993 329.58993 5063766.4 5063766.4 35.778459 35.778459 20000 165.77902 165.77902 -6.8674394 -6.8674394 333.99628 333.99628 5958406.2 5958406.2 30.229157 30.229157 Loop time of 4.14234 on 1 procs for 1000 steps with 4000 atoms Performance: 20.858 ns/day, 1.151 hours/ns, 241.409 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.4565 | 3.4565 | 3.4565 | 0.0 | 83.44 Neigh | 0.22091 | 0.22091 | 0.22091 | 0.0 | 5.33 Comm | 0.042844 | 0.042844 | 0.042844 | 0.0 | 1.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38673 | 0.38673 | 0.38673 | 0.0 | 9.34 Other | | 0.03531 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2761 ave 2761 max 2761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 59124 ave 59124 max 59124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 59124 Ave neighs/atom = 14.781 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845692896974, Press = 134.889111817543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.47 | 15.47 | 15.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 165.77902 165.77902 -6.8674394 -6.8674394 333.99628 333.99628 5958406.2 5958406.2 30.229157 30.229157 21000 167.19022 167.19022 -5.9056573 -5.9056573 334.86571 334.86571 7015565.2 7015565.2 26.055402 26.055402 Loop time of 3.44164 on 1 procs for 1000 steps with 4000 atoms Performance: 25.104 ns/day, 0.956 hours/ns, 290.559 timesteps/s 48.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.8595 | 2.8595 | 2.8595 | 0.0 | 83.09 Neigh | 0.1241 | 0.1241 | 0.1241 | 0.0 | 3.61 Comm | 0.051622 | 0.051622 | 0.051622 | 0.0 | 1.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37138 | 0.37138 | 0.37138 | 0.0 | 10.79 Other | | 0.03499 | | | 1.02 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2541 ave 2541 max 2541 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 50008 ave 50008 max 50008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 50008 Ave neighs/atom = 12.502 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854176607191, Press = 128.262390059054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.49 | 15.49 | 15.49 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 167.19022 167.19022 -5.9056573 -5.9056573 334.86571 334.86571 7015565.2 7015565.2 26.055402 26.055402 22000 169.04103 169.04103 -5.3055011 -5.3055011 337.28519 337.28519 8251858.4 8251858.4 22.126971 22.126971 Loop time of 3.29946 on 1 procs for 1000 steps with 4000 atoms Performance: 26.186 ns/day, 0.917 hours/ns, 303.080 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.6385 | 2.6385 | 2.6385 | 0.0 | 79.97 Neigh | 0.23035 | 0.23035 | 0.23035 | 0.0 | 6.98 Comm | 0.02054 | 0.02054 | 0.02054 | 0.0 | 0.62 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.32509 | 0.32509 | 0.32509 | 0.0 | 9.85 Other | | 0.08492 | | | 2.57 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2352 ave 2352 max 2352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42482 ave 42482 max 42482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42482 Ave neighs/atom = 10.6205 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858443150387, Press = 122.156897569776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.5 | 15.5 | 15.5 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 169.04103 169.04103 -5.3055011 -5.3055011 337.28519 337.28519 8251858.4 8251858.4 22.126971 22.126971 23000 164.59105 164.59105 -4.2173455 -4.2173455 326.57128 326.57128 9704336.1 9704336.1 18.36947 18.36947 Loop time of 2.73707 on 1 procs for 1000 steps with 4000 atoms Performance: 31.567 ns/day, 0.760 hours/ns, 365.354 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2195 | 2.2195 | 2.2195 | 0.0 | 81.09 Neigh | 0.18129 | 0.18129 | 0.18129 | 0.0 | 6.62 Comm | 0.018841 | 0.018841 | 0.018841 | 0.0 | 0.69 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30333 | 0.30333 | 0.30333 | 0.0 | 11.08 Other | | 0.01412 | | | 0.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2212 ave 2212 max 2212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 35896 ave 35896 max 35896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 35896 Ave neighs/atom = 8.974 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.866892302728, Press = 116.530009283152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.51 | 15.51 | 15.51 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 164.59105 164.59105 -4.2173455 -4.2173455 326.57128 326.57128 9704336.1 9704336.1 18.36947 18.36947 24000 164.76298 164.76298 -3.5823019 -3.5823019 325.67537 325.67537 11403211 11403211 15.587889 15.587889 Loop time of 2.24135 on 1 procs for 1000 steps with 4000 atoms Performance: 38.548 ns/day, 0.623 hours/ns, 446.159 timesteps/s 53.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7154 | 1.7154 | 1.7154 | 0.0 | 76.54 Neigh | 0.15939 | 0.15939 | 0.15939 | 0.0 | 7.11 Comm | 0.038436 | 0.038436 | 0.038436 | 0.0 | 1.71 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27397 | 0.27397 | 0.27397 | 0.0 | 12.22 Other | | 0.05408 | | | 2.41 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2080 ave 2080 max 2080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30754 ave 30754 max 30754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30754 Ave neighs/atom = 7.6885 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.810028352622, Press = 111.330752723546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.53 | 15.53 | 15.53 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 164.76298 164.76298 -3.5823019 -3.5823019 325.67537 325.67537 11403211 11403211 15.587889 15.587889 25000 169.48192 169.48192 -2.9893492 -2.9893492 333.65736 333.65736 13407887 13407887 13.695218 13.695218 Loop time of 2.05855 on 1 procs for 1000 steps with 4000 atoms Performance: 41.971 ns/day, 0.572 hours/ns, 485.778 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6175 | 1.6175 | 1.6175 | 0.0 | 78.57 Neigh | 0.11495 | 0.11495 | 0.11495 | 0.0 | 5.58 Comm | 0.01781 | 0.01781 | 0.01781 | 0.0 | 0.87 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.27441 | 0.27441 | 0.27441 | 0.0 | 13.33 Other | | 0.0339 | | | 1.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1959 ave 1959 max 1959 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 26092 ave 26092 max 26092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 26092 Ave neighs/atom = 6.523 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.815187350174, Press = 106.529870892898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.54 | 15.54 | 15.54 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 169.48192 169.48192 -2.9893492 -2.9893492 333.65736 333.65736 13407887 13407887 13.695218 13.695218 26000 170.0156 170.0156 -2.6765747 -2.6765747 334.08472 334.08472 15755817 15755817 11.574364 11.574364 Loop time of 1.76489 on 1 procs for 1000 steps with 4000 atoms Performance: 48.955 ns/day, 0.490 hours/ns, 566.608 timesteps/s 58.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3725 | 1.3725 | 1.3725 | 0.0 | 77.76 Neigh | 0.14934 | 0.14934 | 0.14934 | 0.0 | 8.46 Comm | 0.016692 | 0.016692 | 0.016692 | 0.0 | 0.95 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21295 | 0.21295 | 0.21295 | 0.0 | 12.07 Other | | 0.01342 | | | 0.76 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1810 ave 1810 max 1810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 21996 ave 21996 max 21996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 21996 Ave neighs/atom = 5.499 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.776955398477, Press = 102.076898904928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.55 | 15.55 | 15.55 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 170.0156 170.0156 -2.6765747 -2.6765747 334.08472 334.08472 15755817 15755817 11.574364 11.574364 27000 171.27008 171.27008 -2.202077 -2.202077 335.59366 335.59366 18508339 18508339 10.004183 10.004183 Loop time of 1.90684 on 1 procs for 1000 steps with 4000 atoms Performance: 45.311 ns/day, 0.530 hours/ns, 524.428 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3305 | 1.3305 | 1.3305 | 0.0 | 69.78 Neigh | 0.14374 | 0.14374 | 0.14374 | 0.0 | 7.54 Comm | 0.016106 | 0.016106 | 0.016106 | 0.0 | 0.84 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.34285 | 0.34285 | 0.34285 | 0.0 | 17.98 Other | | 0.07357 | | | 3.86 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1726 ave 1726 max 1726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18882 ave 18882 max 18882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18882 Ave neighs/atom = 4.7205 Neighbor list builds = 29 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.778055702657, Press = 97.9427448414996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.58 | 15.58 | 15.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 171.27008 171.27008 -2.202077 -2.202077 335.59366 335.59366 18508339 18508339 10.004183 10.004183 28000 168.61197 168.61197 -1.9207308 -1.9207308 329.90706 329.90706 21745720 21745720 8.4107572 8.4107572 Loop time of 2.08218 on 1 procs for 1000 steps with 4000 atoms Performance: 41.495 ns/day, 0.578 hours/ns, 480.266 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.4661 | 1.4661 | 1.4661 | 0.0 | 70.41 Neigh | 0.18053 | 0.18053 | 0.18053 | 0.0 | 8.67 Comm | 0.015823 | 0.015823 | 0.015823 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.40587 | 0.40587 | 0.40587 | 0.0 | 19.49 Other | | 0.0138 | | | 0.66 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1642 ave 1642 max 1642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 16182 ave 16182 max 16182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 16182 Ave neighs/atom = 4.0455 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.807493574618, Press = 94.0995844608693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.61 | 15.61 | 15.61 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 168.61197 168.61197 -1.9207308 -1.9207308 329.90706 329.90706 21745720 21745720 8.4107572 8.4107572 29000 165.50666 165.50666 -1.7469129 -1.7469129 323.56338 323.56338 25512807 25512807 6.9741935 6.9741935 Loop time of 1.97406 on 1 procs for 1000 steps with 4000 atoms Performance: 43.768 ns/day, 0.548 hours/ns, 506.570 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3738 | 1.3738 | 1.3738 | 0.0 | 69.59 Neigh | 0.13849 | 0.13849 | 0.13849 | 0.0 | 7.02 Comm | 0.015288 | 0.015288 | 0.015288 | 0.0 | 0.77 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.39324 | 0.39324 | 0.39324 | 0.0 | 19.92 Other | | 0.05321 | | | 2.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1568 ave 1568 max 1568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13548 ave 13548 max 13548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13548 Ave neighs/atom = 3.387 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.74357867903, Press = 90.5153911018226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.65 | 15.65 | 15.65 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 165.50666 165.50666 -1.7469129 -1.7469129 323.56338 323.56338 25512807 25512807 6.9741935 6.9741935 30000 169.28396 169.28396 -1.5714236 -1.5714236 330.53133 330.53133 29936429 29936429 6.032986 6.032986 Loop time of 1.63822 on 1 procs for 1000 steps with 4000 atoms Performance: 52.740 ns/day, 0.455 hours/ns, 610.419 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.1787 | 1.1787 | 1.1787 | 0.0 | 71.95 Neigh | 0.11659 | 0.11659 | 0.11659 | 0.0 | 7.12 Comm | 0.014755 | 0.014755 | 0.014755 | 0.0 | 0.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31476 | 0.31476 | 0.31476 | 0.0 | 19.21 Other | | 0.01343 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1487 ave 1487 max 1487 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11588 ave 11588 max 11588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11588 Ave neighs/atom = 2.897 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.723321914853, Press = 87.1730136485343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.67 | 15.67 | 15.67 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 169.28396 169.28396 -1.5714236 -1.5714236 330.53133 330.53133 29936429 29936429 6.032986 6.032986 31000 171.28868 171.28868 -1.2443104 -1.2443104 333.77676 333.77676 35117341 35117341 5.2054712 5.2054712 Loop time of 1.63671 on 1 procs for 1000 steps with 4000 atoms Performance: 52.789 ns/day, 0.455 hours/ns, 610.983 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0726 | 1.0726 | 1.0726 | 0.0 | 65.54 Neigh | 0.095365 | 0.095365 | 0.095365 | 0.0 | 5.83 Comm | 0.044178 | 0.044178 | 0.044178 | 0.0 | 2.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.39191 | 0.39191 | 0.39191 | 0.0 | 23.94 Other | | 0.0326 | | | 1.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1408 ave 1408 max 1408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 10084 ave 10084 max 10084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 10084 Ave neighs/atom = 2.521 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724240608743, Press = 84.0495515448257 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.71 | 15.71 | 15.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 171.28868 171.28868 -1.2443104 -1.2443104 333.77676 333.77676 35117341 35117341 5.2054712 5.2054712 32000 172.18127 172.18127 -1.0578115 -1.0578115 335.14275 335.14275 41191158 41191158 4.4801336 4.4801336 Loop time of 1.52948 on 1 procs for 1000 steps with 4000 atoms Performance: 56.490 ns/day, 0.425 hours/ns, 653.817 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0721 | 1.0721 | 1.0721 | 0.0 | 70.09 Neigh | 0.095733 | 0.095733 | 0.095733 | 0.0 | 6.26 Comm | 0.013819 | 0.013819 | 0.013819 | 0.0 | 0.90 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31521 | 0.31521 | 0.31521 | 0.0 | 20.61 Other | | 0.03262 | | | 2.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1331 ave 1331 max 1331 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8564 ave 8564 max 8564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8564 Ave neighs/atom = 2.141 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.742145541015, Press = 81.1261148695287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.75 | 15.75 | 15.75 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 172.18127 172.18127 -1.0578115 -1.0578115 335.14275 335.14275 41191158 41191158 4.4801336 4.4801336 33000 173.75995 173.75995 -0.83379687 -0.83379687 337.76343 337.76343 48321203 48321203 3.8437816 3.8437816 Loop time of 1.61403 on 1 procs for 1000 steps with 4000 atoms Performance: 53.531 ns/day, 0.448 hours/ns, 619.568 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0847 | 1.0847 | 1.0847 | 0.0 | 67.20 Neigh | 0.13817 | 0.13817 | 0.13817 | 0.0 | 8.56 Comm | 0.013451 | 0.013451 | 0.013451 | 0.0 | 0.83 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35524 | 0.35524 | 0.35524 | 0.0 | 22.01 Other | | 0.02245 | | | 1.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1248 ave 1248 max 1248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 7330 ave 7330 max 7330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 7330 Ave neighs/atom = 1.8325 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765107047821, Press = 78.3860948795092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.83 | 15.83 | 15.83 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 173.75995 173.75995 -0.83379687 -0.83379687 337.76343 337.76343 48321203 48321203 3.8437816 3.8437816 34000 173.891 173.891 -0.65144106 -0.65144106 337.66419 337.66419 56633436 56633436 3.2929222 3.2929222 Loop time of 1.16904 on 1 procs for 1000 steps with 4000 atoms Performance: 73.907 ns/day, 0.325 hours/ns, 855.402 timesteps/s 53.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.72991 | 0.72991 | 0.72991 | 0.0 | 62.44 Neigh | 0.13478 | 0.13478 | 0.13478 | 0.0 | 11.53 Comm | 0.032644 | 0.032644 | 0.032644 | 0.0 | 2.79 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.25989 | 0.25989 | 0.25989 | 0.0 | 22.23 Other | | 0.01179 | | | 1.01 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1188 ave 1188 max 1188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6202 ave 6202 max 6202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6202 Ave neighs/atom = 1.5505 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736757938458, Press = 75.8127141750655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.88 | 15.88 | 15.88 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 173.891 173.891 -0.65144106 -0.65144106 337.66419 337.66419 56633436 56633436 3.2929222 3.2929222 35000 171.35144 171.35144 -0.60973994 -0.60973994 332.67057 332.67057 66369489 66369489 2.7709735 2.7709735 Loop time of 1.40073 on 1 procs for 1000 steps with 4000 atoms Performance: 61.682 ns/day, 0.389 hours/ns, 713.915 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86516 | 0.86516 | 0.86516 | 0.0 | 61.77 Neigh | 0.15962 | 0.15962 | 0.15962 | 0.0 | 11.40 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 2.32 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31137 | 0.31137 | 0.31137 | 0.0 | 22.23 Other | | 0.03209 | | | 2.29 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1114 ave 1114 max 1114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5218 ave 5218 max 5218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5218 Ave neighs/atom = 1.3045 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73478735194, Press = 73.3934282469578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 15.94 | 15.94 | 15.94 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 171.35144 171.35144 -0.60973994 -0.60973994 332.67057 332.67057 66369489 66369489 2.7709735 2.7709735 36000 170.05778 170.05778 -0.56137627 -0.56137627 330.07433 330.07433 77693300 77693300 2.3423961 2.3423961 Loop time of 1.22155 on 1 procs for 1000 steps with 4000 atoms Performance: 70.730 ns/day, 0.339 hours/ns, 818.631 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76791 | 0.76791 | 0.76791 | 0.0 | 62.86 Neigh | 0.058676 | 0.058676 | 0.058676 | 0.0 | 4.80 Comm | 0.012255 | 0.012255 | 0.012255 | 0.0 | 1.00 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.37101 | 0.37101 | 0.37101 | 0.0 | 30.37 Other | | 0.01167 | | | 0.96 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1071 ave 1071 max 1071 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4482 ave 4482 max 4482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4482 Ave neighs/atom = 1.1205 Neighbor list builds = 42 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.672756966364, Press = 71.115152047454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.04 | 16.04 | 16.04 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 170.05778 170.05778 -0.56137627 -0.56137627 330.07433 330.07433 77693300 77693300 2.3423961 2.3423961 37000 171.88643 171.88643 -0.36325976 -0.36325976 333.22871 333.22871 90988734 90988734 2.0213124 2.0213124 Loop time of 1.18205 on 1 procs for 1000 steps with 4000 atoms Performance: 73.093 ns/day, 0.328 hours/ns, 845.989 timesteps/s 48.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.76453 | 0.76453 | 0.76453 | 0.0 | 64.68 Neigh | 0.12021 | 0.12021 | 0.12021 | 0.0 | 10.17 Comm | 0.051893 | 0.051893 | 0.051893 | 0.0 | 4.39 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.23221 | 0.23221 | 0.23221 | 0.0 | 19.64 Other | | 0.01316 | | | 1.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1000 ave 1000 max 1000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3894 ave 3894 max 3894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3894 Ave neighs/atom = 0.9735 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.669051321796, Press = 68.9676911621956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.11 | 16.11 | 16.11 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 171.88643 171.88643 -0.36325976 -0.36325976 333.22871 333.22871 90988734 90988734 2.0213124 2.0213124 38000 170.50231 170.50231 -0.43898986 -0.43898986 330.69753 330.69753 1.0658038e+08 1.0658038e+08 1.7098725 1.7098725 Loop time of 1.14749 on 1 procs for 1000 steps with 4000 atoms Performance: 75.295 ns/day, 0.319 hours/ns, 871.466 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.6899 | 0.6899 | 0.6899 | 0.0 | 60.12 Neigh | 0.18243 | 0.18243 | 0.18243 | 0.0 | 15.90 Comm | 0.031343 | 0.031343 | 0.031343 | 0.0 | 2.73 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.23239 | 0.23239 | 0.23239 | 0.0 | 20.25 Other | | 0.0114 | | | 0.99 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 961 ave 961 max 961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3306 ave 3306 max 3306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3306 Ave neighs/atom = 0.8265 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.700002057892, Press = 66.9405544878872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.23 | 16.23 | 16.23 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 170.50231 170.50231 -0.43898986 -0.43898986 330.69753 330.69753 1.0658038e+08 1.0658038e+08 1.7098725 1.7098725 39000 171.8515 171.8515 -0.30322946 -0.30322946 333.04501 333.04501 1.2479616e+08 1.2479616e+08 1.4739678 1.4739678 Loop time of 1.16665 on 1 procs for 1000 steps with 4000 atoms Performance: 74.058 ns/day, 0.324 hours/ns, 857.153 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69167 | 0.69167 | 0.69167 | 0.0 | 59.29 Neigh | 0.15901 | 0.15901 | 0.15901 | 0.0 | 13.63 Comm | 0.031319 | 0.031319 | 0.031319 | 0.0 | 2.68 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.25323 | 0.25323 | 0.25323 | 0.0 | 21.71 Other | | 0.03137 | | | 2.69 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 892 ave 892 max 892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2766 ave 2766 max 2766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2766 Ave neighs/atom = 0.6915 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.720777203193, Press = 65.0243172680901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 16.36 | 16.36 | 16.36 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 171.8515 171.8515 -0.30322946 -0.30322946 333.04501 333.04501 1.2479616e+08 1.2479616e+08 1.4739678 1.4739678 40000 174.33572 174.33572 -0.29246727 -0.29246727 337.83006 337.83006 1.4606076e+08 1.4606076e+08 1.2747344 1.2747344 Loop time of 1.17176 on 1 procs for 1000 steps with 4000 atoms Performance: 73.735 ns/day, 0.325 hours/ns, 853.416 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.66124 | 0.66124 | 0.66124 | 0.0 | 56.43 Neigh | 0.15854 | 0.15854 | 0.15854 | 0.0 | 13.53 Comm | 0.031427 | 0.031427 | 0.031427 | 0.0 | 2.68 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.28951 | 0.28951 | 0.28951 | 0.0 | 24.71 Other | | 0.03101 | | | 2.65 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 868 ave 868 max 868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2308 ave 2308 max 2308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2308 Ave neighs/atom = 0.577 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 146060762.955792 A^3 has become larger than 144444444.190373 A^3. Aborting calculation. Total wall time: 0:08:22