# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.9200808867812147*${_u_distance} variable latticeconst_converted equal 3.9200808867812147*1 lattice fcc ${latticeconst_converted} lattice fcc 3.92008088678121 Lattice spacing in x,y,z = 3.92008 3.92008 3.92008 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (39.2008 39.2008 39.2008) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.000404119 secs variable mass_converted equal 195.078*${_u_mass} variable mass_converted equal 195.078*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_ZhouWadleyJohnson_2001_Pt__MO_102190350384_005 pair_coeff * * Pt mass 1 ${mass_converted} mass 1 195.078 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 60240.0168928467 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0168928467/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0168928467/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 60240.0168928467/(1*1*${_u_distance}) variable V0_metal equal 60240.0168928467/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 60240.0168928467*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 60240.0168928467 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.19819 ghost atom cutoff = 8.19819 binsize = 4.0991, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.19819 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -22907.78 -22907.78 -23079.989 -23079.989 333.15 333.15 60240.017 60240.017 3085.7408 3085.7408 1000 -22707.1 -22707.1 -22884.031 -22884.031 342.28534 342.28534 60940.481 60940.481 2832.716 2832.716 Loop time of 23.9811 on 1 procs for 1000 steps with 4000 atoms Performance: 3.603 ns/day, 6.661 hours/ns, 41.699 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 | 23.499 | 23.499 | 23.499 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072658 | 0.072658 | 0.072658 | 0.0 | 0.30 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.36775 | 0.36775 | 0.36775 | 0.0 | 1.53 Other | | 0.04126 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 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: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 140 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -22707.1 -22707.1 -22884.031 -22884.031 342.28534 342.28534 60940.481 60940.481 2832.716 2832.716 2000 -22731.594 -22731.594 -22889.95 -22889.95 306.3496 306.3496 60985.949 60985.949 -282.74994 -282.74994 Loop time of 24.5046 on 1 procs for 1000 steps with 4000 atoms Performance: 3.526 ns/day, 6.807 hours/ns, 40.809 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.077 | 24.077 | 24.077 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16364 | 0.16364 | 0.16364 | 0.0 | 0.67 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.24224 | 0.24224 | 0.24224 | 0.0 | 0.99 Other | | 0.02125 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574832 ave 574832 max 574832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574832 Ave neighs/atom = 143.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -22731.594 -22731.594 -22889.95 -22889.95 306.3496 306.3496 60985.949 60985.949 -282.74994 -282.74994 3000 -22717.501 -22717.501 -22891.033 -22891.033 335.71004 335.71004 60951.907 60951.907 1113.3096 1113.3096 Loop time of 25.3104 on 1 procs for 1000 steps with 4000 atoms Performance: 3.414 ns/day, 7.031 hours/ns, 39.509 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.92 | 24.92 | 24.92 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074675 | 0.074675 | 0.074675 | 0.0 | 0.30 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.27434 | 0.27434 | 0.27434 | 0.0 | 1.08 Other | | 0.04131 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573340 ave 573340 max 573340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573340 Ave neighs/atom = 143.335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -22717.501 -22717.501 -22891.033 -22891.033 335.71004 335.71004 60951.907 60951.907 1113.3096 1113.3096 4000 -22728.067 -22728.067 -22899.418 -22899.418 331.49081 331.49081 60926.642 60926.642 1056.6105 1056.6105 Loop time of 25.0515 on 1 procs for 1000 steps with 4000 atoms Performance: 3.449 ns/day, 6.959 hours/ns, 39.918 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.515 | 24.515 | 24.515 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073074 | 0.073074 | 0.073074 | 0.0 | 0.29 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 0.37174 | 0.37174 | 0.37174 | 0.0 | 1.48 Other | | 0.09132 | | | 0.36 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573494 ave 573494 max 573494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573494 Ave neighs/atom = 143.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -22728.067 -22728.067 -22899.418 -22899.418 331.49081 331.49081 60926.642 60926.642 1056.6105 1056.6105 5000 -22726.177 -22726.177 -22900.911 -22900.911 338.03458 338.03458 60880.945 60880.945 2661.3918 2661.3918 Loop time of 26.145 on 1 procs for 1000 steps with 4000 atoms Performance: 3.305 ns/day, 7.263 hours/ns, 38.248 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.709 | 25.709 | 25.709 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13399 | 0.13399 | 0.13399 | 0.0 | 0.51 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28059 | 0.28059 | 0.28059 | 0.0 | 1.07 Other | | 0.02159 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573360 ave 573360 max 573360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573360 Ave neighs/atom = 143.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 334.948817399881, Press = -416.204923063829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -22726.177 -22726.177 -22900.911 -22900.911 338.03458 338.03458 60880.945 60880.945 2661.3918 2661.3918 6000 -22727.704 -22727.704 -22898.422 -22898.422 330.26604 330.26604 60934.72 60934.72 770.58878 770.58878 Loop time of 25.3257 on 1 procs for 1000 steps with 4000 atoms Performance: 3.412 ns/day, 7.035 hours/ns, 39.486 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.72 | 24.72 | 24.72 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16337 | 0.16337 | 0.16337 | 0.0 | 0.65 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.39108 | 0.39108 | 0.39108 | 0.0 | 1.54 Other | | 0.05125 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573892 ave 573892 max 573892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573892 Ave neighs/atom = 143.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.32011606554, Press = -52.7486174667453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -22727.704 -22727.704 -22898.422 -22898.422 330.26604 330.26604 60934.72 60934.72 770.58878 770.58878 7000 -22721.766 -22721.766 -22895.636 -22895.636 336.36304 336.36304 61003.956 61003.956 -1762.771 -1762.771 Loop time of 25.1285 on 1 procs for 1000 steps with 4000 atoms Performance: 3.438 ns/day, 6.980 hours/ns, 39.796 timesteps/s 47.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.601 | 24.601 | 24.601 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07325 | 0.07325 | 0.07325 | 0.0 | 0.29 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.39279 | 0.39279 | 0.39279 | 0.0 | 1.56 Other | | 0.06118 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573614 ave 573614 max 573614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573614 Ave neighs/atom = 143.404 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.08567177422, Press = -20.5415953390515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -22721.766 -22721.766 -22895.636 -22895.636 336.36304 336.36304 61003.956 61003.956 -1762.771 -1762.771 8000 -22720.57 -22720.57 -22896.344 -22896.344 340.04747 340.04747 61011.713 61011.713 -2168.894 -2168.894 Loop time of 23.4192 on 1 procs for 1000 steps with 4000 atoms Performance: 3.689 ns/day, 6.505 hours/ns, 42.700 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.912 | 22.912 | 22.912 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11991 | 0.11991 | 0.11991 | 0.0 | 0.51 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.32089 | 0.32089 | 0.32089 | 0.0 | 1.37 Other | | 0.06601 | | | 0.28 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572650 ave 572650 max 572650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572650 Ave neighs/atom = 143.162 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.207614806626, Press = -25.9019249956826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -22720.57 -22720.57 -22896.344 -22896.344 340.04747 340.04747 61011.713 61011.713 -2168.894 -2168.894 9000 -22728.793 -22728.793 -22901.065 -22901.065 333.27204 333.27204 60977.451 60977.451 -1326.6313 -1326.6313 Loop time of 24.699 on 1 procs for 1000 steps with 4000 atoms Performance: 3.498 ns/day, 6.861 hours/ns, 40.487 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.207 | 24.207 | 24.207 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15325 | 0.15325 | 0.15325 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.30711 | 0.30711 | 0.30711 | 0.0 | 1.24 Other | | 0.03117 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572532 ave 572532 max 572532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572532 Ave neighs/atom = 143.133 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.882625244155, Press = -18.5813512350213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -22728.793 -22728.793 -22901.065 -22901.065 333.27204 333.27204 60977.451 60977.451 -1326.6313 -1326.6313 10000 -22724.361 -22724.361 -22897.898 -22897.898 335.71862 335.71862 60960.692 60960.692 -414.66528 -414.66528 Loop time of 24.6281 on 1 procs for 1000 steps with 4000 atoms Performance: 3.508 ns/day, 6.841 hours/ns, 40.604 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.116 | 24.116 | 24.116 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13308 | 0.13308 | 0.13308 | 0.0 | 0.54 Output | 0.00095701 | 0.00095701 | 0.00095701 | 0.0 | 0.00 Modify | 0.33676 | 0.33676 | 0.33676 | 0.0 | 1.37 Other | | 0.04134 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572496 ave 572496 max 572496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572496 Ave neighs/atom = 143.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.818113826059, Press = -13.5558739139068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -22724.361 -22724.361 -22897.898 -22897.898 335.71862 335.71862 60960.692 60960.692 -414.66528 -414.66528 11000 -22728.74 -22728.74 -22899.14 -22899.14 329.65102 329.65102 60979.537 60979.537 -1333.051 -1333.051 Loop time of 24.5685 on 1 procs for 1000 steps with 4000 atoms Performance: 3.517 ns/day, 6.825 hours/ns, 40.703 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.046 | 24.046 | 24.046 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15462 | 0.15462 | 0.15462 | 0.0 | 0.63 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.34629 | 0.34629 | 0.34629 | 0.0 | 1.41 Other | | 0.0214 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572704 ave 572704 max 572704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572704 Ave neighs/atom = 143.176 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.922101062322, Press = -14.1144553333016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -22728.74 -22728.74 -22899.14 -22899.14 329.65102 329.65102 60979.537 60979.537 -1333.051 -1333.051 12000 -22722.435 -22722.435 -22894.511 -22894.511 332.89284 332.89284 60965.411 60965.411 -189.77326 -189.77326 Loop time of 26.3406 on 1 procs for 1000 steps with 4000 atoms Performance: 3.280 ns/day, 7.317 hours/ns, 37.964 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.833 | 25.833 | 25.833 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07387 | 0.07387 | 0.07387 | 0.0 | 0.28 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.37176 | 0.37176 | 0.37176 | 0.0 | 1.41 Other | | 0.06147 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572212 ave 572212 max 572212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572212 Ave neighs/atom = 143.053 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.128441819285, Press = -2.45383928058378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -22722.435 -22722.435 -22894.511 -22894.511 332.89284 332.89284 60965.411 60965.411 -189.77326 -189.77326 13000 -22726.229 -22726.229 -22896.993 -22896.993 330.35477 330.35477 60928.756 60928.756 1261.2565 1261.2565 Loop time of 25.5524 on 1 procs for 1000 steps with 4000 atoms Performance: 3.381 ns/day, 7.098 hours/ns, 39.135 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.046 | 25.046 | 25.046 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12828 | 0.12828 | 0.12828 | 0.0 | 0.50 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.33612 | 0.33612 | 0.33612 | 0.0 | 1.32 Other | | 0.04195 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572688 ave 572688 max 572688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572688 Ave neighs/atom = 143.172 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.951514249815, Press = -0.685990703720864 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -22726.229 -22726.229 -22896.993 -22896.993 330.35477 330.35477 60928.756 60928.756 1261.2565 1261.2565 14000 -22722.239 -22722.239 -22896.792 -22896.792 337.68465 337.68465 60968.126 60968.126 -384.21432 -384.21432 Loop time of 24.3738 on 1 procs for 1000 steps with 4000 atoms Performance: 3.545 ns/day, 6.771 hours/ns, 41.028 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.909 | 23.909 | 23.909 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088417 | 0.088417 | 0.088417 | 0.0 | 0.36 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.33394 | 0.33394 | 0.33394 | 0.0 | 1.37 Other | | 0.04206 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573462 ave 573462 max 573462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573462 Ave neighs/atom = 143.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.953924696968, Press = -2.96216979885528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -22722.239 -22722.239 -22896.792 -22896.792 337.68465 337.68465 60968.126 60968.126 -384.21432 -384.21432 15000 -22728.614 -22728.614 -22900.328 -22900.328 332.19242 332.19242 60962.29 60962.29 -971.19168 -971.19168 Loop time of 25.9418 on 1 procs for 1000 steps with 4000 atoms Performance: 3.331 ns/day, 7.206 hours/ns, 38.548 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.337 | 25.337 | 25.337 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13924 | 0.13924 | 0.13924 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.4244 | 0.4244 | 0.4244 | 0.0 | 1.64 Other | | 0.04139 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573012 ave 573012 max 573012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573012 Ave neighs/atom = 143.253 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888365861743, Press = -4.77952069794721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -22728.614 -22728.614 -22900.328 -22900.328 332.19242 332.19242 60962.29 60962.29 -971.19168 -971.19168 16000 -22724.449 -22724.449 -22893.212 -22893.212 326.48284 326.48284 61007.767 61007.767 -1641.8806 -1641.8806 Loop time of 29.2454 on 1 procs for 1000 steps with 4000 atoms Performance: 2.954 ns/day, 8.124 hours/ns, 34.193 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.758 | 28.758 | 28.758 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11314 | 0.11314 | 0.11314 | 0.0 | 0.39 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.32282 | 0.32282 | 0.32282 | 0.0 | 1.10 Other | | 0.05112 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8194 ave 8194 max 8194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572408 ave 572408 max 572408 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572408 Ave neighs/atom = 143.102 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.703918681639, Press = -5.77111399264326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -22724.449 -22724.449 -22893.212 -22893.212 326.48284 326.48284 61007.767 61007.767 -1641.8806 -1641.8806 17000 -22722.512 -22722.512 -22894.936 -22894.936 333.5659 333.5659 61003.582 61003.582 -1719.0539 -1719.0539 Loop time of 28.9932 on 1 procs for 1000 steps with 4000 atoms Performance: 2.980 ns/day, 8.054 hours/ns, 34.491 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.365 | 28.365 | 28.365 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093214 | 0.093214 | 0.093214 | 0.0 | 0.32 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.49409 | 0.49409 | 0.49409 | 0.0 | 1.70 Other | | 0.04107 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573184 ave 573184 max 573184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573184 Ave neighs/atom = 143.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.608514874375, Press = -0.166743493234663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -22722.512 -22722.512 -22894.936 -22894.936 333.5659 333.5659 61003.582 61003.582 -1719.0539 -1719.0539 18000 -22724.836 -22724.836 -22897.15 -22897.15 333.35352 333.35352 60989.957 60989.957 -1476.1707 -1476.1707 Loop time of 27.5007 on 1 procs for 1000 steps with 4000 atoms Performance: 3.142 ns/day, 7.639 hours/ns, 36.363 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.814 | 26.814 | 26.814 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17315 | 0.17315 | 0.17315 | 0.0 | 0.63 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.43249 | 0.43249 | 0.43249 | 0.0 | 1.57 Other | | 0.08125 | | | 0.30 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572944 ave 572944 max 572944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572944 Ave neighs/atom = 143.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.758671779206, Press = -1.26091814017945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -22724.836 -22724.836 -22897.15 -22897.15 333.35352 333.35352 60989.957 60989.957 -1476.1707 -1476.1707 19000 -22727.349 -22727.349 -22895.976 -22895.976 326.22086 326.22086 60960.679 60960.679 15.656536 15.656536 Loop time of 26.3534 on 1 procs for 1000 steps with 4000 atoms Performance: 3.279 ns/day, 7.320 hours/ns, 37.946 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.839 | 25.839 | 25.839 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092383 | 0.092383 | 0.092383 | 0.0 | 0.35 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.36281 | 0.36281 | 0.36281 | 0.0 | 1.38 Other | | 0.05888 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572756 ave 572756 max 572756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572756 Ave neighs/atom = 143.189 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.733676104605, Press = -3.1404175606147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -22727.349 -22727.349 -22895.976 -22895.976 326.22086 326.22086 60960.679 60960.679 15.656536 15.656536 20000 -22726.989 -22726.989 -22895.705 -22895.705 326.39269 326.39269 60964.558 60964.558 -332.44561 -332.44561 Loop time of 26.677 on 1 procs for 1000 steps with 4000 atoms Performance: 3.239 ns/day, 7.410 hours/ns, 37.485 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.169 | 26.169 | 26.169 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13326 | 0.13326 | 0.13326 | 0.0 | 0.50 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.3335 | 0.3335 | 0.3335 | 0.0 | 1.25 Other | | 0.04106 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573278 ave 573278 max 573278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573278 Ave neighs/atom = 143.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.620659032443, Press = -1.77222961140908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -22726.989 -22726.989 -22895.705 -22895.705 326.39269 326.39269 60964.558 60964.558 -332.44561 -332.44561 21000 -22721.81 -22721.81 -22896.921 -22896.921 338.76401 338.76401 60909.141 60909.141 1839.2148 1839.2148 Loop time of 27.0956 on 1 procs for 1000 steps with 4000 atoms Performance: 3.189 ns/day, 7.527 hours/ns, 36.906 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.711 | 26.711 | 26.711 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052594 | 0.052594 | 0.052594 | 0.0 | 0.19 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.27152 | 0.27152 | 0.27152 | 0.0 | 1.00 Other | | 0.06079 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573046 ave 573046 max 573046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573046 Ave neighs/atom = 143.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.574390122232, Press = -1.37720240778855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -22721.81 -22721.81 -22896.921 -22896.921 338.76401 338.76401 60909.141 60909.141 1839.2148 1839.2148 22000 -22724.254 -22724.254 -22897.748 -22897.748 335.63494 335.63494 60908.432 60908.432 2097.0198 2097.0198 Loop time of 26.7881 on 1 procs for 1000 steps with 4000 atoms Performance: 3.225 ns/day, 7.441 hours/ns, 37.330 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.212 | 26.212 | 26.212 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15274 | 0.15274 | 0.15274 | 0.0 | 0.57 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38209 | 0.38209 | 0.38209 | 0.0 | 1.43 Other | | 0.04088 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573334 ave 573334 max 573334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573334 Ave neighs/atom = 143.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.629495300924, Press = -3.08694516662761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -22724.254 -22724.254 -22897.748 -22897.748 335.63494 335.63494 60908.432 60908.432 2097.0198 2097.0198 23000 -22723.515 -22723.515 -22895.471 -22895.471 332.66138 332.66138 60935.563 60935.563 1043.1067 1043.1067 Loop time of 26.6559 on 1 procs for 1000 steps with 4000 atoms Performance: 3.241 ns/day, 7.404 hours/ns, 37.515 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.259 | 26.259 | 26.259 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11303 | 0.11303 | 0.11303 | 0.0 | 0.42 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24259 | 0.24259 | 0.24259 | 0.0 | 0.91 Other | | 0.04081 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573744 ave 573744 max 573744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573744 Ave neighs/atom = 143.436 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.642147819916, Press = -3.72470542990241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -22723.515 -22723.515 -22895.471 -22895.471 332.66138 332.66138 60935.563 60935.563 1043.1067 1043.1067 24000 -22730.445 -22730.445 -22900.224 -22900.224 328.44911 328.44911 60921.534 60921.534 987.48407 987.48407 Loop time of 25.3698 on 1 procs for 1000 steps with 4000 atoms Performance: 3.406 ns/day, 7.047 hours/ns, 39.417 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.891 | 24.891 | 24.891 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12283 | 0.12283 | 0.12283 | 0.0 | 0.48 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.31518 | 0.31518 | 0.31518 | 0.0 | 1.24 Other | | 0.04113 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573230 ave 573230 max 573230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573230 Ave neighs/atom = 143.308 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.573858179249, Press = -3.14560198243349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -22730.445 -22730.445 -22900.224 -22900.224 328.44911 328.44911 60921.534 60921.534 987.48407 987.48407 25000 -22719.795 -22719.795 -22896.949 -22896.949 342.71663 342.71663 60960.714 60960.714 -248.94998 -248.94998 Loop time of 24.3 on 1 procs for 1000 steps with 4000 atoms Performance: 3.556 ns/day, 6.750 hours/ns, 41.152 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.753 | 23.753 | 23.753 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16832 | 0.16832 | 0.16832 | 0.0 | 0.69 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31666 | 0.31666 | 0.31666 | 0.0 | 1.30 Other | | 0.06156 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573200 ave 573200 max 573200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573200 Ave neighs/atom = 143.3 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.591534332511, Press = -3.17944455879763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -22719.795 -22719.795 -22896.949 -22896.949 342.71663 342.71663 60960.714 60960.714 -248.94998 -248.94998 26000 -22729.595 -22729.595 -22898.673 -22898.673 327.09284 327.09284 60938.953 60938.953 379.3757 379.3757 Loop time of 29.3892 on 1 procs for 1000 steps with 4000 atoms Performance: 2.940 ns/day, 8.164 hours/ns, 34.026 timesteps/s 40.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.935 | 28.935 | 28.935 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072502 | 0.072502 | 0.072502 | 0.0 | 0.25 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32122 | 0.32122 | 0.32122 | 0.0 | 1.09 Other | | 0.06085 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572902 ave 572902 max 572902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572902 Ave neighs/atom = 143.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.600283796392, Press = -3.55836865806163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -22729.595 -22729.595 -22898.673 -22898.673 327.09284 327.09284 60938.953 60938.953 379.3757 379.3757 27000 -22722.976 -22722.976 -22895.295 -22895.295 333.36224 333.36224 60926.105 60926.105 1531.1953 1531.1953 Loop time of 29.6632 on 1 procs for 1000 steps with 4000 atoms Performance: 2.913 ns/day, 8.240 hours/ns, 33.712 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.069 | 29.069 | 29.069 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15222 | 0.15222 | 0.15222 | 0.0 | 0.51 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.40121 | 0.40121 | 0.40121 | 0.0 | 1.35 Other | | 0.04087 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573094 ave 573094 max 573094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573094 Ave neighs/atom = 143.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.580919696194, Press = -1.81309617283731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -22722.976 -22722.976 -22895.295 -22895.295 333.36224 333.36224 60926.105 60926.105 1531.1953 1531.1953 28000 -22727.895 -22727.895 -22899.044 -22899.044 331.09873 331.09873 60874.948 60874.948 2870.4999 2870.4999 Loop time of 29.9942 on 1 procs for 1000 steps with 4000 atoms Performance: 2.881 ns/day, 8.332 hours/ns, 33.340 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.47 | 29.47 | 29.47 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11248 | 0.11248 | 0.11248 | 0.0 | 0.37 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.39062 | 0.39062 | 0.39062 | 0.0 | 1.30 Other | | 0.02079 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573722 ave 573722 max 573722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573722 Ave neighs/atom = 143.43 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.653757312067, Press = -1.68870065630975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -22727.895 -22727.895 -22899.044 -22899.044 331.09873 331.09873 60874.948 60874.948 2870.4999 2870.4999 29000 -22728.613 -22728.613 -22898.453 -22898.453 328.56684 328.56684 60933.222 60933.222 567.64907 567.64907 Loop time of 30.7359 on 1 procs for 1000 steps with 4000 atoms Performance: 2.811 ns/day, 8.538 hours/ns, 32.535 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.221 | 30.221 | 30.221 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12277 | 0.12277 | 0.12277 | 0.0 | 0.40 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.36153 | 0.36153 | 0.36153 | 0.0 | 1.18 Other | | 0.03102 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573664 ave 573664 max 573664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573664 Ave neighs/atom = 143.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.674507720869, Press = -1.13739736286311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -22728.613 -22728.613 -22898.453 -22898.453 328.56684 328.56684 60933.222 60933.222 567.64907 567.64907 30000 -22724.125 -22724.125 -22895.943 -22895.943 332.39461 332.39461 60995.776 60995.776 -1368.7322 -1368.7322 Loop time of 29.3316 on 1 procs for 1000 steps with 4000 atoms Performance: 2.946 ns/day, 8.148 hours/ns, 34.093 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.726 | 28.726 | 28.726 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10246 | 0.10246 | 0.10246 | 0.0 | 0.35 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.44198 | 0.44198 | 0.44198 | 0.0 | 1.51 Other | | 0.06111 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573090 ave 573090 max 573090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573090 Ave neighs/atom = 143.273 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.652852828786, Press = -2.99614936422057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -22724.125 -22724.125 -22895.943 -22895.943 332.39461 332.39461 60995.776 60995.776 -1368.7322 -1368.7322 31000 -22722.605 -22722.605 -22897.513 -22897.513 338.37064 338.37064 60948.308 60948.308 382.23238 382.23238 Loop time of 28.067 on 1 procs for 1000 steps with 4000 atoms Performance: 3.078 ns/day, 7.796 hours/ns, 35.629 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.462 | 27.462 | 27.462 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11245 | 0.11245 | 0.11245 | 0.0 | 0.40 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.43127 | 0.43127 | 0.43127 | 0.0 | 1.54 Other | | 0.061 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572922 ave 572922 max 572922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572922 Ave neighs/atom = 143.231 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.648559138645, Press = -3.0100013779096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -22722.605 -22722.605 -22897.513 -22897.513 338.37064 338.37064 60948.308 60948.308 382.23238 382.23238 32000 -22724.983 -22724.983 -22895.095 -22895.095 329.09286 329.09286 60940.848 60940.848 870.11981 870.11981 Loop time of 26.8661 on 1 procs for 1000 steps with 4000 atoms Performance: 3.216 ns/day, 7.463 hours/ns, 37.222 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.372 | 26.372 | 26.372 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072233 | 0.072233 | 0.072233 | 0.0 | 0.27 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.38099 | 0.38099 | 0.38099 | 0.0 | 1.42 Other | | 0.04098 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573152 ave 573152 max 573152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573152 Ave neighs/atom = 143.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.641975778028, Press = -1.79204716293929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -22724.983 -22724.983 -22895.095 -22895.095 329.09286 329.09286 60940.848 60940.848 870.11981 870.11981 33000 -22726.966 -22726.966 -22900.34 -22900.34 335.40474 335.40474 60926.218 60926.218 828.17483 828.17483 Loop time of 27.528 on 1 procs for 1000 steps with 4000 atoms Performance: 3.139 ns/day, 7.647 hours/ns, 36.327 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.974 | 26.974 | 26.974 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09198 | 0.09198 | 0.09198 | 0.0 | 0.33 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.44069 | 0.44069 | 0.44069 | 0.0 | 1.60 Other | | 0.02083 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573364 ave 573364 max 573364 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573364 Ave neighs/atom = 143.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.589653060373, Press = -1.32420477691539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -22726.966 -22726.966 -22900.34 -22900.34 335.40474 335.40474 60926.218 60926.218 828.17483 828.17483 34000 -22721.315 -22721.315 -22898.218 -22898.218 342.23222 342.23222 60932.911 60932.911 712.94776 712.94776 Loop time of 28.5536 on 1 procs for 1000 steps with 4000 atoms Performance: 3.026 ns/day, 7.932 hours/ns, 35.022 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.06 | 28.06 | 28.06 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072083 | 0.072083 | 0.072083 | 0.0 | 0.25 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.32074 | 0.32074 | 0.32074 | 0.0 | 1.12 Other | | 0.1009 | | | 0.35 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573228 ave 573228 max 573228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573228 Ave neighs/atom = 143.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.631662717042, Press = -2.58822424163912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22721.315 -22721.315 -22898.218 -22898.218 342.23222 342.23222 60932.911 60932.911 712.94776 712.94776 35000 -22725.003 -22725.003 -22894.273 -22894.273 327.46408 327.46408 60915.909 60915.909 2017.0429 2017.0429 Loop time of 27.5501 on 1 procs for 1000 steps with 4000 atoms Performance: 3.136 ns/day, 7.653 hours/ns, 36.298 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.006 | 27.006 | 27.006 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18237 | 0.18237 | 0.18237 | 0.0 | 0.66 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.32054 | 0.32054 | 0.32054 | 0.0 | 1.16 Other | | 0.04123 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572994 ave 572994 max 572994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572994 Ave neighs/atom = 143.249 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.651641204331, Press = -2.62537553085267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -22725.003 -22725.003 -22894.273 -22894.273 327.46408 327.46408 60915.909 60915.909 2017.0429 2017.0429 36000 -22722.406 -22722.406 -22896.616 -22896.616 337.02215 337.02215 60942.219 60942.219 565.93367 565.93367 Loop time of 27.6291 on 1 procs for 1000 steps with 4000 atoms Performance: 3.127 ns/day, 7.675 hours/ns, 36.194 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.225 | 27.225 | 27.225 | 0.0 | 98.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072427 | 0.072427 | 0.072427 | 0.0 | 0.26 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.31011 | 0.31011 | 0.31011 | 0.0 | 1.12 Other | | 0.02114 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573542 ave 573542 max 573542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573542 Ave neighs/atom = 143.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.645528740416, Press = -2.111147173115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -22722.406 -22722.406 -22896.616 -22896.616 337.02215 337.02215 60942.219 60942.219 565.93367 565.93367 37000 -22723.043 -22723.043 -22892.031 -22892.031 326.91799 326.91799 60944.488 60944.488 1125.2726 1125.2726 Loop time of 28.1269 on 1 procs for 1000 steps with 4000 atoms Performance: 3.072 ns/day, 7.813 hours/ns, 35.553 timesteps/s 42.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.694 | 27.694 | 27.694 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071941 | 0.071941 | 0.071941 | 0.0 | 0.26 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34046 | 0.34046 | 0.34046 | 0.0 | 1.21 Other | | 0.02066 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573044 ave 573044 max 573044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573044 Ave neighs/atom = 143.261 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.676542398778, Press = -2.5856086867951 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -22723.043 -22723.043 -22892.031 -22892.031 326.91799 326.91799 60944.488 60944.488 1125.2726 1125.2726 38000 -22725.356 -22725.356 -22895.786 -22895.786 329.70922 329.70922 60906.195 60906.195 1941.5275 1941.5275 Loop time of 27.7495 on 1 procs for 1000 steps with 4000 atoms Performance: 3.114 ns/day, 7.708 hours/ns, 36.037 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.194 | 27.194 | 27.194 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14259 | 0.14259 | 0.14259 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35223 | 0.35223 | 0.35223 | 0.0 | 1.27 Other | | 0.06082 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8193 ave 8193 max 8193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573506 ave 573506 max 573506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573506 Ave neighs/atom = 143.376 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.755176207558, Press = -0.914731661893467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -22725.356 -22725.356 -22895.786 -22895.786 329.70922 329.70922 60906.195 60906.195 1941.5275 1941.5275 39000 -22721.598 -22721.598 -22897.964 -22897.964 341.19185 341.19185 60903.651 60903.651 2093.6015 2093.6015 Loop time of 24.803 on 1 procs for 1000 steps with 4000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.318 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.391 | 24.391 | 24.391 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11192 | 0.11192 | 0.11192 | 0.0 | 0.45 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27934 | 0.27934 | 0.27934 | 0.0 | 1.13 Other | | 0.02062 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573080 ave 573080 max 573080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573080 Ave neighs/atom = 143.27 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.79655038965, Press = -1.82343664753947 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -22721.598 -22721.598 -22897.964 -22897.964 341.19185 341.19185 60903.651 60903.651 2093.6015 2093.6015 40000 -22723.902 -22723.902 -22896.363 -22896.363 333.63692 333.63692 60955.409 60955.409 160.80902 160.80902 Loop time of 23.8262 on 1 procs for 1000 steps with 4000 atoms Performance: 3.626 ns/day, 6.618 hours/ns, 41.971 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.331 | 23.331 | 23.331 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11339 | 0.11339 | 0.11339 | 0.0 | 0.48 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30099 | 0.30099 | 0.30099 | 0.0 | 1.26 Other | | 0.0811 | | | 0.34 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573186 ave 573186 max 573186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573186 Ave neighs/atom = 143.297 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.841503077035, Press = -2.53554413423537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -22723.902 -22723.902 -22896.363 -22896.363 333.63692 333.63692 60955.409 60955.409 160.80902 160.80902 41000 -22721.341 -22721.341 -22893.954 -22893.954 333.93153 333.93153 60906.721 60906.721 2578.0486 2578.0486 Loop time of 23.6937 on 1 procs for 1000 steps with 4000 atoms Performance: 3.647 ns/day, 6.582 hours/ns, 42.205 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.22 | 23.22 | 23.22 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092341 | 0.092341 | 0.092341 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.32057 | 0.32057 | 0.32057 | 0.0 | 1.35 Other | | 0.06085 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573098 ave 573098 max 573098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573098 Ave neighs/atom = 143.274 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.838142611359, Press = -1.20761972052457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -22721.341 -22721.341 -22893.954 -22893.954 333.93153 333.93153 60906.721 60906.721 2578.0486 2578.0486 42000 -22726.442 -22726.442 -22896.574 -22896.574 329.13351 329.13351 60941.947 60941.947 784.27798 784.27798 Loop time of 23.6251 on 1 procs for 1000 steps with 4000 atoms Performance: 3.657 ns/day, 6.563 hours/ns, 42.328 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.151 | 23.151 | 23.151 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072264 | 0.072264 | 0.072264 | 0.0 | 0.31 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.30081 | 0.30081 | 0.30081 | 0.0 | 1.27 Other | | 0.1011 | | | 0.43 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 574006 ave 574006 max 574006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 574006 Ave neighs/atom = 143.501 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.862077926208, Press = -1.01210620875316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -22726.442 -22726.442 -22896.574 -22896.574 329.13351 329.13351 60941.947 60941.947 784.27798 784.27798 43000 -22728.553 -22728.553 -22896.394 -22896.394 324.7 324.7 60942.636 60942.636 664.44284 664.44284 Loop time of 23.9215 on 1 procs for 1000 steps with 4000 atoms Performance: 3.612 ns/day, 6.645 hours/ns, 41.803 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.335 | 23.335 | 23.335 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12492 | 0.12492 | 0.12492 | 0.0 | 0.52 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.42079 | 0.42079 | 0.42079 | 0.0 | 1.76 Other | | 0.04101 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573244 ave 573244 max 573244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573244 Ave neighs/atom = 143.311 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.870571996935, Press = -1.34694505115004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -22728.553 -22728.553 -22896.394 -22896.394 324.7 324.7 60942.636 60942.636 664.44284 664.44284 44000 -22718.071 -22718.071 -22891.379 -22891.379 335.27641 335.27641 60953.986 60953.986 1104.532 1104.532 Loop time of 27.1607 on 1 procs for 1000 steps with 4000 atoms Performance: 3.181 ns/day, 7.545 hours/ns, 36.818 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.688 | 26.688 | 26.688 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1117 | 0.1117 | 0.1117 | 0.0 | 0.41 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.3204 | 0.3204 | 0.3204 | 0.0 | 1.18 Other | | 0.0405 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572906 ave 572906 max 572906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572906 Ave neighs/atom = 143.226 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.89427379482, Press = -1.57152910531979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -22718.071 -22718.071 -22891.379 -22891.379 335.27641 335.27641 60953.986 60953.986 1104.532 1104.532 45000 -22726.494 -22726.494 -22899.638 -22899.638 334.95788 334.95788 60905.541 60905.541 1719.1225 1719.1225 Loop time of 26.5064 on 1 procs for 1000 steps with 4000 atoms Performance: 3.260 ns/day, 7.363 hours/ns, 37.727 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.993 | 25.993 | 25.993 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13147 | 0.13147 | 0.13147 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.36126 | 0.36126 | 0.36126 | 0.0 | 1.36 Other | | 0.02063 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573732 ave 573732 max 573732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573732 Ave neighs/atom = 143.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.926956592487, Press = -2.09899752518222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -22726.494 -22726.494 -22899.638 -22899.638 334.95788 334.95788 60905.541 60905.541 1719.1225 1719.1225 46000 -22720.096 -22720.096 -22896.461 -22896.461 341.18887 341.18887 60965.387 60965.387 -151.82117 -151.82117 Loop time of 27.9964 on 1 procs for 1000 steps with 4000 atoms Performance: 3.086 ns/day, 7.777 hours/ns, 35.719 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.434 | 27.434 | 27.434 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09202 | 0.09202 | 0.09202 | 0.0 | 0.33 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.45024 | 0.45024 | 0.45024 | 0.0 | 1.61 Other | | 0.02054 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573228 ave 573228 max 573228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573228 Ave neighs/atom = 143.307 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.96604703715, Press = -2.4266400759501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -22720.096 -22720.096 -22896.461 -22896.461 341.18887 341.18887 60965.387 60965.387 -151.82117 -151.82117 47000 -22723.781 -22723.781 -22897.311 -22897.311 335.70533 335.70533 60977.621 60977.621 -1106.8405 -1106.8405 Loop time of 26.6412 on 1 procs for 1000 steps with 4000 atoms Performance: 3.243 ns/day, 7.400 hours/ns, 37.536 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.111 | 26.111 | 26.111 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091235 | 0.091235 | 0.091235 | 0.0 | 0.34 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.37875 | 0.37875 | 0.37875 | 0.0 | 1.42 Other | | 0.06031 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572892 ave 572892 max 572892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572892 Ave neighs/atom = 143.223 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.954463882189, Press = -1.05041030568688 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -22723.781 -22723.781 -22897.311 -22897.311 335.70533 335.70533 60977.621 60977.621 -1106.8405 -1106.8405 48000 -22726.467 -22726.467 -22899.843 -22899.843 335.40728 335.40728 60998.154 60998.154 -2146.4278 -2146.4278 Loop time of 25.5205 on 1 procs for 1000 steps with 4000 atoms Performance: 3.386 ns/day, 7.089 hours/ns, 39.184 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.099 | 25.099 | 25.099 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15118 | 0.15118 | 0.15118 | 0.0 | 0.59 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.22972 | 0.22972 | 0.22972 | 0.0 | 0.90 Other | | 0.04054 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572418 ave 572418 max 572418 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572418 Ave neighs/atom = 143.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.977487308809, Press = -1.52174146418242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -22726.467 -22726.467 -22899.843 -22899.843 335.40728 335.40728 60998.154 60998.154 -2146.4278 -2146.4278 49000 -22721.862 -22721.862 -22895.156 -22895.156 335.24874 335.24874 60979.794 60979.794 -696.24533 -696.24533 Loop time of 27.093 on 1 procs for 1000 steps with 4000 atoms Performance: 3.189 ns/day, 7.526 hours/ns, 36.910 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.581 | 26.581 | 26.581 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091216 | 0.091216 | 0.091216 | 0.0 | 0.34 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.35982 | 0.35982 | 0.35982 | 0.0 | 1.33 Other | | 0.06047 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572482 ave 572482 max 572482 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572482 Ave neighs/atom = 143.12 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.004709623001, Press = -1.38344794463863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -22721.862 -22721.862 -22895.156 -22895.156 335.24874 335.24874 60979.794 60979.794 -696.24533 -696.24533 50000 -22726.058 -22726.058 -22899.683 -22899.683 335.88937 335.88937 60926.771 60926.771 849.14049 849.14049 Loop time of 27.7092 on 1 procs for 1000 steps with 4000 atoms Performance: 3.118 ns/day, 7.697 hours/ns, 36.089 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.247 | 27.247 | 27.247 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13168 | 0.13168 | 0.13168 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.27004 | 0.27004 | 0.27004 | 0.0 | 0.97 Other | | 0.06054 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573000 ave 573000 max 573000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573000 Ave neighs/atom = 143.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.005852114911, Press = -0.941494984023908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -22726.058 -22726.058 -22899.683 -22899.683 335.88937 335.88937 60926.771 60926.771 849.14049 849.14049 51000 -22721.128 -22721.128 -22894.584 -22894.584 335.56175 335.56175 60973.658 60973.658 -48.990921 -48.990921 Loop time of 25.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 3.338 ns/day, 7.190 hours/ns, 38.636 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.174 | 25.174 | 25.174 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11213 | 0.11213 | 0.11213 | 0.0 | 0.43 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.51552 | 0.51552 | 0.51552 | 0.0 | 1.99 Other | | 0.08063 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573014 ave 573014 max 573014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573014 Ave neighs/atom = 143.254 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.992429334344, Press = -0.981910118020063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -22721.128 -22721.128 -22894.584 -22894.584 335.56175 335.56175 60973.658 60973.658 -48.990921 -48.990921 52000 -22722.067 -22722.067 -22897.768 -22897.768 339.90483 339.90483 60953.219 60953.219 143.3338 143.3338 Loop time of 25.5684 on 1 procs for 1000 steps with 4000 atoms Performance: 3.379 ns/day, 7.102 hours/ns, 39.111 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.118 | 25.118 | 25.118 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071352 | 0.071352 | 0.071352 | 0.0 | 0.28 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35877 | 0.35877 | 0.35877 | 0.0 | 1.40 Other | | 0.02059 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573280 ave 573280 max 573280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573280 Ave neighs/atom = 143.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.034012698004, Press = -0.72572845655217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -22722.067 -22722.067 -22897.768 -22897.768 339.90483 339.90483 60953.219 60953.219 143.3338 143.3338 53000 -22728.586 -22728.586 -22898.828 -22898.828 329.34421 329.34421 60941.322 60941.322 248.0689 248.0689 Loop time of 25.742 on 1 procs for 1000 steps with 4000 atoms Performance: 3.356 ns/day, 7.151 hours/ns, 38.847 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.061 | 25.061 | 25.061 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19152 | 0.19152 | 0.19152 | 0.0 | 0.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.42845 | 0.42845 | 0.42845 | 0.0 | 1.66 Other | | 0.06071 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573266 ave 573266 max 573266 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573266 Ave neighs/atom = 143.316 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.041201772359, Press = -1.24437979289033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -22728.586 -22728.586 -22898.828 -22898.828 329.34421 329.34421 60941.322 60941.322 248.0689 248.0689 54000 -22729.226 -22729.226 -22895.408 -22895.408 321.49058 321.49058 60972.87 60972.87 -383.15906 -383.15906 Loop time of 26.3157 on 1 procs for 1000 steps with 4000 atoms Performance: 3.283 ns/day, 7.310 hours/ns, 38.000 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.791 | 25.791 | 25.791 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14326 | 0.14326 | 0.14326 | 0.0 | 0.54 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34057 | 0.34057 | 0.34057 | 0.0 | 1.29 Other | | 0.04074 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572848 ave 572848 max 572848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572848 Ave neighs/atom = 143.212 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.041424573512, Press = -1.21155371279327 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -22729.226 -22729.226 -22895.408 -22895.408 321.49058 321.49058 60972.87 60972.87 -383.15906 -383.15906 55000 -22725.278 -22725.278 -22899.747 -22899.747 337.52154 337.52154 60977.313 60977.313 -1215.9087 -1215.9087 Loop time of 26.3134 on 1 procs for 1000 steps with 4000 atoms Performance: 3.283 ns/day, 7.309 hours/ns, 38.003 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.771 | 25.771 | 25.771 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081155 | 0.081155 | 0.081155 | 0.0 | 0.31 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.42037 | 0.42037 | 0.42037 | 0.0 | 1.60 Other | | 0.04064 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573280 ave 573280 max 573280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573280 Ave neighs/atom = 143.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.008529758253, Press = -1.03175608974461 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -22725.278 -22725.278 -22899.747 -22899.747 337.52154 337.52154 60977.313 60977.313 -1215.9087 -1215.9087 56000 -22721.795 -22721.795 -22895.193 -22895.193 335.4494 335.4494 60993.849 60993.849 -1229.2539 -1229.2539 Loop time of 25.9459 on 1 procs for 1000 steps with 4000 atoms Performance: 3.330 ns/day, 7.207 hours/ns, 38.542 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.352 | 25.352 | 25.352 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13192 | 0.13192 | 0.13192 | 0.0 | 0.51 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.38083 | 0.38083 | 0.38083 | 0.0 | 1.47 Other | | 0.08068 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572594 ave 572594 max 572594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572594 Ave neighs/atom = 143.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.987155421444, Press = -1.48967148394936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -22721.795 -22721.795 -22895.193 -22895.193 335.4494 335.4494 60993.849 60993.849 -1229.2539 -1229.2539 57000 -22729.4 -22729.4 -22897.145 -22897.145 324.51456 324.51456 60934.6 60934.6 907.69984 907.69984 Loop time of 25.6664 on 1 procs for 1000 steps with 4000 atoms Performance: 3.366 ns/day, 7.130 hours/ns, 38.961 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.203 | 25.203 | 25.203 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1015 | 0.1015 | 0.1015 | 0.0 | 0.40 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.32147 | 0.32147 | 0.32147 | 0.0 | 1.25 Other | | 0.04041 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572948 ave 572948 max 572948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572948 Ave neighs/atom = 143.237 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.985347316297, Press = -1.19503859015136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -22729.4 -22729.4 -22897.145 -22897.145 324.51456 324.51456 60934.6 60934.6 907.69984 907.69984 58000 -22723.099 -22723.099 -22894.969 -22894.969 332.49317 332.49317 60941.964 60941.964 901.60934 901.60934 Loop time of 24.8312 on 1 procs for 1000 steps with 4000 atoms Performance: 3.479 ns/day, 6.898 hours/ns, 40.272 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.398 | 24.398 | 24.398 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12155 | 0.12155 | 0.12155 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29101 | 0.29101 | 0.29101 | 0.0 | 1.17 Other | | 0.02045 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573322 ave 573322 max 573322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573322 Ave neighs/atom = 143.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.966656379294, Press = -0.964585622015477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -22723.099 -22723.099 -22894.969 -22894.969 332.49317 332.49317 60941.964 60941.964 901.60934 901.60934 59000 -22727.019 -22727.019 -22898.254 -22898.254 331.26666 331.26666 60971.592 60971.592 -968.55631 -968.55631 Loop time of 26.233 on 1 procs for 1000 steps with 4000 atoms Performance: 3.294 ns/day, 7.287 hours/ns, 38.120 timesteps/s 45.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.771 | 25.771 | 25.771 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091442 | 0.091442 | 0.091442 | 0.0 | 0.35 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.31022 | 0.31022 | 0.31022 | 0.0 | 1.18 Other | | 0.0608 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573282 ave 573282 max 573282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573282 Ave neighs/atom = 143.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.971908443955, Press = -0.865471759098912 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -22727.019 -22727.019 -22898.254 -22898.254 331.26666 331.26666 60971.592 60971.592 -968.55631 -968.55631 60000 -22724.141 -22724.141 -22897.943 -22897.943 336.23194 336.23194 60953.672 60953.672 -283.21137 -283.21137 Loop time of 24.025 on 1 procs for 1000 steps with 4000 atoms Performance: 3.596 ns/day, 6.674 hours/ns, 41.623 timesteps/s 49.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.501 | 23.501 | 23.501 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072014 | 0.072014 | 0.072014 | 0.0 | 0.30 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.41115 | 0.41115 | 0.41115 | 0.0 | 1.71 Other | | 0.04103 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572448 ave 572448 max 572448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572448 Ave neighs/atom = 143.112 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.969735871888, Press = -1.10396040475998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -22724.141 -22724.141 -22897.943 -22897.943 336.23194 336.23194 60953.672 60953.672 -283.21137 -283.21137 61000 -22728.62 -22728.62 -22896.7 -22896.7 325.16347 325.16347 60973.869 60973.869 -790.30892 -790.30892 Loop time of 25.3657 on 1 procs for 1000 steps with 4000 atoms Performance: 3.406 ns/day, 7.046 hours/ns, 39.423 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.881 | 24.881 | 24.881 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12194 | 0.12194 | 0.12194 | 0.0 | 0.48 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.34154 | 0.34154 | 0.34154 | 0.0 | 1.35 Other | | 0.02072 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572594 ave 572594 max 572594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572594 Ave neighs/atom = 143.149 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.945004042366, Press = -1.34010654239844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -22728.62 -22728.62 -22896.7 -22896.7 325.16347 325.16347 60973.869 60973.869 -790.30892 -790.30892 62000 -22722.733 -22722.733 -22895.403 -22895.403 334.0426 334.0426 60982.109 60982.109 -835.50058 -835.50058 Loop time of 25.3396 on 1 procs for 1000 steps with 4000 atoms Performance: 3.410 ns/day, 7.039 hours/ns, 39.464 timesteps/s 46.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.986 | 24.986 | 24.986 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071927 | 0.071927 | 0.071927 | 0.0 | 0.28 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26073 | 0.26073 | 0.26073 | 0.0 | 1.03 Other | | 0.02065 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572736 ave 572736 max 572736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572736 Ave neighs/atom = 143.184 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.932837150153, Press = -1.63487721030642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -22722.733 -22722.733 -22895.403 -22895.403 334.0426 334.0426 60982.109 60982.109 -835.50058 -835.50058 63000 -22721.181 -22721.181 -22893.779 -22893.779 333.90173 333.90173 61029.597 61029.597 -2657.6769 -2657.6769 Loop time of 25.0644 on 1 procs for 1000 steps with 4000 atoms Performance: 3.447 ns/day, 6.962 hours/ns, 39.897 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.54 | 24.54 | 24.54 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.45 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.37199 | 0.37199 | 0.37199 | 0.0 | 1.48 Other | | 0.04068 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573052 ave 573052 max 573052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573052 Ave neighs/atom = 143.263 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.925251426199, Press = -1.47021308657838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -22721.181 -22721.181 -22893.779 -22893.779 333.90173 333.90173 61029.597 61029.597 -2657.6769 -2657.6769 64000 -22724.596 -22724.596 -22897.326 -22897.326 334.15763 334.15763 60973.485 60973.485 -766.125 -766.125 Loop time of 24.9724 on 1 procs for 1000 steps with 4000 atoms Performance: 3.460 ns/day, 6.937 hours/ns, 40.044 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.538 | 24.538 | 24.538 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052906 | 0.052906 | 0.052906 | 0.0 | 0.21 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.34095 | 0.34095 | 0.34095 | 0.0 | 1.37 Other | | 0.04062 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572552 ave 572552 max 572552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572552 Ave neighs/atom = 143.138 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.935180348306, Press = -0.750288512842247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -22724.596 -22724.596 -22897.326 -22897.326 334.15763 334.15763 60973.485 60973.485 -766.125 -766.125 65000 -22716.815 -22716.815 -22892.748 -22892.748 340.35373 340.35373 60997.595 60997.595 -1054.7402 -1054.7402 Loop time of 23.5679 on 1 procs for 1000 steps with 4000 atoms Performance: 3.666 ns/day, 6.547 hours/ns, 42.431 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.093 | 23.093 | 23.093 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13229 | 0.13229 | 0.13229 | 0.0 | 0.56 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32165 | 0.32165 | 0.32165 | 0.0 | 1.36 Other | | 0.02086 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572836 ave 572836 max 572836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572836 Ave neighs/atom = 143.209 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.975947811276, Press = -1.30795264016531 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -22716.815 -22716.815 -22892.748 -22892.748 340.35373 340.35373 60997.595 60997.595 -1054.7402 -1054.7402 66000 -22726.383 -22726.383 -22896.953 -22896.953 329.97799 329.97799 60997.937 60997.937 -1466.0681 -1466.0681 Loop time of 23.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 3.661 ns/day, 6.556 hours/ns, 42.370 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.148 | 23.148 | 23.148 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071935 | 0.071935 | 0.071935 | 0.0 | 0.30 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.34099 | 0.34099 | 0.34099 | 0.0 | 1.44 Other | | 0.04055 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573270 ave 573270 max 573270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573270 Ave neighs/atom = 143.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.005345458824, Press = -1.44184709775175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -22726.383 -22726.383 -22896.953 -22896.953 329.97799 329.97799 60997.937 60997.937 -1466.0681 -1466.0681 67000 -22724.701 -22724.701 -22895.638 -22895.638 330.68889 330.68889 60962.343 60962.343 183.69941 183.69941 Loop time of 23.5273 on 1 procs for 1000 steps with 4000 atoms Performance: 3.672 ns/day, 6.535 hours/ns, 42.504 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.133 | 23.133 | 23.133 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091823 | 0.091823 | 0.091823 | 0.0 | 0.39 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.24137 | 0.24137 | 0.24137 | 0.0 | 1.03 Other | | 0.06071 | | | 0.26 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8191 ave 8191 max 8191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 572840 ave 572840 max 572840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 572840 Ave neighs/atom = 143.21 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011689434041, Press = -1.18600117203115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -22724.701 -22724.701 -22895.638 -22895.638 330.68889 330.68889 60962.343 60962.343 183.69941 183.69941 68000 -22721.264 -22721.264 -22894.327 -22894.327 334.80166 334.80166 60962.585 60962.585 229.17466 229.17466 Loop time of 23.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 3.695 ns/day, 6.495 hours/ns, 42.771 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.906 | 22.906 | 22.906 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11183 | 0.11183 | 0.11183 | 0.0 | 0.48 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.32126 | 0.32126 | 0.32126 | 0.0 | 1.37 Other | | 0.0407 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573420 ave 573420 max 573420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573420 Ave neighs/atom = 143.355 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.021197220817, Press = -0.383726431474724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.48 | 5.48 | 5.48 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -22721.264 -22721.264 -22894.327 -22894.327 334.80166 334.80166 60962.585 60962.585 229.17466 229.17466 69000 -22727.067 -22727.067 -22900.031 -22900.031 334.61114 334.61114 60993.838 60993.838 -1765.8397 -1765.8397 Loop time of 23.6312 on 1 procs for 1000 steps with 4000 atoms Performance: 3.656 ns/day, 6.564 hours/ns, 42.317 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.297 | 23.297 | 23.297 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11196 | 0.11196 | 0.11196 | 0.0 | 0.47 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.20119 | 0.20119 | 0.20119 | 0.0 | 0.85 Other | | 0.02071 | | | 0.09 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8195 ave 8195 max 8195 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 573360 ave 573360 max 573360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 573360 Ave neighs/atom = 143.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 60958.5280824262 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0