# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1651999652385707*${_u_distance} variable latticeconst_converted equal 3.1651999652385707*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519996523857 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.00028801 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyCastinBullens_2013_FeW__MO_737567242631_000 pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5267950368 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*1*${_u_distance}) variable V0_metal equal 31710.5267950368/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5267950368*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5267950368 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*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 293.15 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 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.3 ghost atom cutoff = 7.3 binsize = 3.65, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.3 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17724.257 -17724.257 -17800.005 -17800.005 293.15 293.15 31710.527 31710.527 2551.4217 2551.4217 1000 -17645.762 -17645.762 -17726.103 -17726.103 310.93109 310.93109 31797.591 31797.591 -2338.9542 -2338.9542 Loop time of 10.435 on 1 procs for 1000 steps with 2000 atoms Performance: 8.280 ns/day, 2.899 hours/ns, 95.831 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 | 10.032 | 10.032 | 10.032 | 0.0 | 96.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06467 | 0.06467 | 0.06467 | 0.0 | 0.62 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.32705 | 0.32705 | 0.32705 | 0.0 | 3.13 Other | | 0.01116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17645.762 -17645.762 -17726.103 -17726.103 310.93109 310.93109 31797.591 31797.591 -2338.9542 -2338.9542 2000 -17646.818 -17646.818 -17720.772 -17720.772 286.20813 286.20813 31776.462 31776.462 -544.53688 -544.53688 Loop time of 11.185 on 1 procs for 1000 steps with 2000 atoms Performance: 7.725 ns/day, 3.107 hours/ns, 89.406 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.875 | 10.875 | 10.875 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064734 | 0.064734 | 0.064734 | 0.0 | 0.58 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.18493 | 0.18493 | 0.18493 | 0.0 | 1.65 Other | | 0.06009 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17646.818 -17646.818 -17720.772 -17720.772 286.20813 286.20813 31776.462 31776.462 -544.53688 -544.53688 3000 -17647.949 -17647.949 -17722.096 -17722.096 286.95614 286.95614 31745.039 31745.039 2290.8164 2290.8164 Loop time of 10.919 on 1 procs for 1000 steps with 2000 atoms Performance: 7.913 ns/day, 3.033 hours/ns, 91.583 timesteps/s 42.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.465 | 10.465 | 10.465 | 0.0 | 95.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064985 | 0.064985 | 0.064985 | 0.0 | 0.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.35795 | 0.35795 | 0.35795 | 0.0 | 3.28 Other | | 0.03112 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17647.949 -17647.949 -17722.096 -17722.096 286.95614 286.95614 31745.039 31745.039 2290.8164 2290.8164 4000 -17647.251 -17647.251 -17720.472 -17720.472 283.37265 283.37265 31794.19 31794.19 -2314.6676 -2314.6676 Loop time of 10.53 on 1 procs for 1000 steps with 2000 atoms Performance: 8.205 ns/day, 2.925 hours/ns, 94.967 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.289 | 10.289 | 10.289 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084671 | 0.084671 | 0.084671 | 0.0 | 0.80 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.14548 | 0.14548 | 0.14548 | 0.0 | 1.38 Other | | 0.01096 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17647.251 -17647.251 -17720.472 -17720.472 283.37265 283.37265 31794.19 31794.19 -2314.6676 -2314.6676 5000 -17646.917 -17646.917 -17724.192 -17724.192 299.06154 299.06154 31776.476 31776.476 -235.80911 -235.80911 Loop time of 10.8608 on 1 procs for 1000 steps with 2000 atoms Performance: 7.955 ns/day, 3.017 hours/ns, 92.075 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.659 | 10.659 | 10.659 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024442 | 0.024442 | 0.024442 | 0.0 | 0.23 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.14613 | 0.14613 | 0.14613 | 0.0 | 1.35 Other | | 0.03094 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.40273505502, Press = 36.8178578655842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17646.917 -17646.917 -17724.192 -17724.192 299.06154 299.06154 31776.476 31776.476 -235.80911 -235.80911 6000 -17644.187 -17644.187 -17721.915 -17721.915 300.81342 300.81342 31820.565 31820.565 -4500.1022 -4500.1022 Loop time of 11.2216 on 1 procs for 1000 steps with 2000 atoms Performance: 7.699 ns/day, 3.117 hours/ns, 89.114 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.916 | 10.916 | 10.916 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064583 | 0.064583 | 0.064583 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21002 | 0.21002 | 0.21002 | 0.0 | 1.87 Other | | 0.03104 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.581972030177, Press = 21.299213670994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17644.187 -17644.187 -17721.915 -17721.915 300.81342 300.81342 31820.565 31820.565 -4500.1022 -4500.1022 7000 -17646.899 -17646.899 -17722.184 -17722.184 291.36129 291.36129 31762.554 31762.554 1460.3394 1460.3394 Loop time of 10.5547 on 1 procs for 1000 steps with 2000 atoms Performance: 8.186 ns/day, 2.932 hours/ns, 94.744 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.25 | 10.25 | 10.25 | 0.0 | 97.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10442 | 0.10442 | 0.10442 | 0.0 | 0.99 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16987 | 0.16987 | 0.16987 | 0.0 | 1.61 Other | | 0.03084 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223972 ave 223972 max 223972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223972 Ave neighs/atom = 111.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.970473695426, Press = 10.7618422672142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17646.899 -17646.899 -17722.184 -17722.184 291.36129 291.36129 31762.554 31762.554 1460.3394 1460.3394 8000 -17650.529 -17650.529 -17723.539 -17723.539 282.55718 282.55718 31744.038 31744.038 2645.4976 2645.4976 Loop time of 10.4818 on 1 procs for 1000 steps with 2000 atoms Performance: 8.243 ns/day, 2.912 hours/ns, 95.404 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.074 | 10.074 | 10.074 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024804 | 0.024804 | 0.024804 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.33147 | 0.33147 | 0.33147 | 0.0 | 3.16 Other | | 0.05125 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.558721555146, Press = 13.8070664690874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17650.529 -17650.529 -17723.539 -17723.539 282.55718 282.55718 31744.038 31744.038 2645.4976 2645.4976 9000 -17646.857 -17646.857 -17719.295 -17719.295 280.34404 280.34404 31784.462 31784.462 -742.88842 -742.88842 Loop time of 10.4139 on 1 procs for 1000 steps with 2000 atoms Performance: 8.297 ns/day, 2.893 hours/ns, 96.026 timesteps/s 44.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.127 | 10.127 | 10.127 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064469 | 0.064469 | 0.064469 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1316 | 0.1316 | 0.1316 | 0.0 | 1.26 Other | | 0.09107 | | | 0.87 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868360469756, Press = -4.7456520468549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17646.857 -17646.857 -17719.295 -17719.295 280.34404 280.34404 31784.462 31784.462 -742.88842 -742.88842 10000 -17647.96 -17647.96 -17722.224 -17722.224 287.40945 287.40945 31760.891 31760.891 1184.2433 1184.2433 Loop time of 10.1016 on 1 procs for 1000 steps with 2000 atoms Performance: 8.553 ns/day, 2.806 hours/ns, 98.994 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7947 | 9.7947 | 9.7947 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064845 | 0.064845 | 0.064845 | 0.0 | 0.64 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.23064 | 0.23064 | 0.23064 | 0.0 | 2.28 Other | | 0.01132 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.128413465298, Press = -0.246098962409393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17647.96 -17647.96 -17722.224 -17722.224 287.40945 287.40945 31760.891 31760.891 1184.2433 1184.2433 11000 -17644.727 -17644.727 -17720.788 -17720.788 294.36394 294.36394 31775.167 31775.167 -91.057731 -91.057731 Loop time of 10.4039 on 1 procs for 1000 steps with 2000 atoms Performance: 8.305 ns/day, 2.890 hours/ns, 96.117 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.117 | 10.117 | 10.117 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045042 | 0.045042 | 0.045042 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21045 | 0.21045 | 0.21045 | 0.0 | 2.02 Other | | 0.03119 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.542496122317, Press = -1.25680843341101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17644.727 -17644.727 -17720.788 -17720.788 294.36394 294.36394 31775.167 31775.167 -91.057731 -91.057731 12000 -17643.793 -17643.793 -17719.889 -17719.889 294.49905 294.49905 31789.224 31789.224 -1270.6022 -1270.6022 Loop time of 10.4206 on 1 procs for 1000 steps with 2000 atoms Performance: 8.291 ns/day, 2.895 hours/ns, 95.964 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.153 | 10.153 | 10.153 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044734 | 0.044734 | 0.044734 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21119 | 0.21119 | 0.21119 | 0.0 | 2.03 Other | | 0.0112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.526829669481, Press = -3.24979779579478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17643.793 -17643.793 -17719.889 -17719.889 294.49905 294.49905 31789.224 31789.224 -1270.6022 -1270.6022 13000 -17647.287 -17647.287 -17722.497 -17722.497 291.06957 291.06957 31763.598 31763.598 665.70265 665.70265 Loop time of 11.1681 on 1 procs for 1000 steps with 2000 atoms Performance: 7.736 ns/day, 3.102 hours/ns, 89.541 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.901 | 10.901 | 10.901 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024493 | 0.024493 | 0.024493 | 0.0 | 0.22 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21131 | 0.21131 | 0.21131 | 0.0 | 1.89 Other | | 0.03124 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.784409496614, Press = 1.20742448505355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17647.287 -17647.287 -17722.497 -17722.497 291.06957 291.06957 31763.598 31763.598 665.70265 665.70265 14000 -17644.173 -17644.173 -17721.16 -17721.16 297.94785 297.94785 31769.296 31769.296 344.1672 344.1672 Loop time of 10.4191 on 1 procs for 1000 steps with 2000 atoms Performance: 8.292 ns/day, 2.894 hours/ns, 95.977 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.234 | 10.234 | 10.234 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024537 | 0.024537 | 0.024537 | 0.0 | 0.24 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.12998 | 0.12998 | 0.12998 | 0.0 | 1.25 Other | | 0.03103 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.853620174502, Press = 3.26969758493809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17644.173 -17644.173 -17721.16 -17721.16 297.94785 297.94785 31769.296 31769.296 344.1672 344.1672 15000 -17646.965 -17646.965 -17722.939 -17722.939 294.02515 294.02515 31790.402 31790.402 -2250.3984 -2250.3984 Loop time of 10.4024 on 1 procs for 1000 steps with 2000 atoms Performance: 8.306 ns/day, 2.890 hours/ns, 96.132 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.094 | 10.094 | 10.094 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024732 | 0.024732 | 0.024732 | 0.0 | 0.24 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.27266 | 0.27266 | 0.27266 | 0.0 | 2.62 Other | | 0.0112 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.78720399126, Press = -3.82596076005216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17646.965 -17646.965 -17722.939 -17722.939 294.02515 294.02515 31790.402 31790.402 -2250.3984 -2250.3984 16000 -17645.609 -17645.609 -17721.078 -17721.078 292.07223 292.07223 31794.027 31794.027 -1786.8369 -1786.8369 Loop time of 10.999 on 1 procs for 1000 steps with 2000 atoms Performance: 7.855 ns/day, 3.055 hours/ns, 90.917 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.736 | 10.736 | 10.736 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024626 | 0.024626 | 0.024626 | 0.0 | 0.22 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.20713 | 0.20713 | 0.20713 | 0.0 | 1.88 Other | | 0.03107 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.676342907343, Press = 2.644504440041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17645.609 -17645.609 -17721.078 -17721.078 292.07223 292.07223 31794.027 31794.027 -1786.8369 -1786.8369 17000 -17646.908 -17646.908 -17722.079 -17722.079 290.91858 290.91858 31761.977 31761.977 813.31958 813.31958 Loop time of 10.4846 on 1 procs for 1000 steps with 2000 atoms Performance: 8.241 ns/day, 2.912 hours/ns, 95.378 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.198 | 10.198 | 10.198 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024973 | 0.024973 | 0.024973 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23015 | 0.23015 | 0.23015 | 0.0 | 2.20 Other | | 0.03113 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.623227684726, Press = 5.52138866531384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17646.908 -17646.908 -17722.079 -17722.079 290.91858 290.91858 31761.977 31761.977 813.31958 813.31958 18000 -17646.032 -17646.032 -17721.665 -17721.665 292.70745 292.70745 31753.327 31753.327 1759.2696 1759.2696 Loop time of 10.4604 on 1 procs for 1000 steps with 2000 atoms Performance: 8.260 ns/day, 2.906 hours/ns, 95.599 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.206 | 10.206 | 10.206 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064593 | 0.064593 | 0.064593 | 0.0 | 0.62 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17917 | 0.17917 | 0.17917 | 0.0 | 1.71 Other | | 0.0109 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.591770209243, Press = 0.442441942394468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17646.032 -17646.032 -17721.665 -17721.665 292.70745 292.70745 31753.327 31753.327 1759.2696 1759.2696 19000 -17644.649 -17644.649 -17720.631 -17720.631 294.05778 294.05778 31773.342 31773.342 -173.74437 -173.74437 Loop time of 10.0572 on 1 procs for 1000 steps with 2000 atoms Performance: 8.591 ns/day, 2.794 hours/ns, 99.431 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7914 | 9.7914 | 9.7914 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044506 | 0.044506 | 0.044506 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21029 | 0.21029 | 0.21029 | 0.0 | 2.09 Other | | 0.01102 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.74494213092, Press = -2.373717034582 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17644.649 -17644.649 -17720.631 -17720.631 294.05778 294.05778 31773.342 31773.342 -173.74437 -173.74437 20000 -17647.501 -17647.501 -17722.1 -17722.1 288.70597 288.70597 31787.726 31787.726 -1890.454 -1890.454 Loop time of 10.3745 on 1 procs for 1000 steps with 2000 atoms Performance: 8.328 ns/day, 2.882 hours/ns, 96.391 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.058 | 10.058 | 10.058 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024391 | 0.024391 | 0.024391 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2607 | 0.2607 | 0.2607 | 0.0 | 2.51 Other | | 0.03106 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.736639476484, Press = 1.12995326576848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17647.501 -17647.501 -17722.1 -17722.1 288.70597 288.70597 31787.726 31787.726 -1890.454 -1890.454 21000 -17647.076 -17647.076 -17722.552 -17722.552 292.10113 292.10113 31767.408 31767.408 485.51845 485.51845 Loop time of 10.1492 on 1 procs for 1000 steps with 2000 atoms Performance: 8.513 ns/day, 2.819 hours/ns, 98.530 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9338 | 9.9338 | 9.9338 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044378 | 0.044378 | 0.044378 | 0.0 | 0.44 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16011 | 0.16011 | 0.16011 | 0.0 | 1.58 Other | | 0.01089 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.832223855686, Press = 0.13629662451332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17647.076 -17647.076 -17722.552 -17722.552 292.10113 292.10113 31767.408 31767.408 485.51845 485.51845 22000 -17642.124 -17642.124 -17718.738 -17718.738 296.50446 296.50446 31799.637 31799.637 -2340.4569 -2340.4569 Loop time of 9.79943 on 1 procs for 1000 steps with 2000 atoms Performance: 8.817 ns/day, 2.722 hours/ns, 102.047 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4941 | 9.4941 | 9.4941 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084171 | 0.084171 | 0.084171 | 0.0 | 0.86 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21001 | 0.21001 | 0.21001 | 0.0 | 2.14 Other | | 0.01107 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223982 ave 223982 max 223982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223982 Ave neighs/atom = 111.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.826406490871, Press = -0.652905376980049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17642.124 -17642.124 -17718.738 -17718.738 296.50446 296.50446 31799.637 31799.637 -2340.4569 -2340.4569 23000 -17647.651 -17647.651 -17724.238 -17724.238 296.40052 296.40052 31776.064 31776.064 -345.56515 -345.56515 Loop time of 9.76271 on 1 procs for 1000 steps with 2000 atoms Performance: 8.850 ns/day, 2.712 hours/ns, 102.431 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4477 | 9.4477 | 9.4477 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084529 | 0.084529 | 0.084529 | 0.0 | 0.87 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19945 | 0.19945 | 0.19945 | 0.0 | 2.04 Other | | 0.03101 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.875869948893, Press = 2.53207152609557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17647.651 -17647.651 -17724.238 -17724.238 296.40052 296.40052 31776.064 31776.064 -345.56515 -345.56515 24000 -17644.804 -17644.804 -17721.616 -17721.616 297.27063 297.27063 31762.617 31762.617 1012.7629 1012.7629 Loop time of 10.4351 on 1 procs for 1000 steps with 2000 atoms Performance: 8.280 ns/day, 2.899 hours/ns, 95.831 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.087 | 10.087 | 10.087 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045268 | 0.045268 | 0.045268 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29171 | 0.29171 | 0.29171 | 0.0 | 2.80 Other | | 0.01129 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.962550599358, Press = -1.82479359568554 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17644.804 -17644.804 -17721.616 -17721.616 297.27063 297.27063 31762.617 31762.617 1012.7629 1012.7629 25000 -17647.242 -17647.242 -17722.854 -17722.854 292.62448 292.62448 31797.536 31797.536 -2986.7098 -2986.7098 Loop time of 9.59616 on 1 procs for 1000 steps with 2000 atoms Performance: 9.004 ns/day, 2.666 hours/ns, 104.208 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2861 | 9.2861 | 9.2861 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024632 | 0.024632 | 0.024632 | 0.0 | 0.26 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.27045 | 0.27045 | 0.27045 | 0.0 | 2.82 Other | | 0.01499 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.832113226744, Press = 0.268932417974335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17647.242 -17647.242 -17722.854 -17722.854 292.62448 292.62448 31797.536 31797.536 -2986.7098 -2986.7098 26000 -17648.543 -17648.543 -17723.354 -17723.354 289.5285 289.5285 31760.361 31760.361 1070.2903 1070.2903 Loop time of 10.3522 on 1 procs for 1000 steps with 2000 atoms Performance: 8.346 ns/day, 2.876 hours/ns, 96.598 timesteps/s 44.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9953 | 9.9953 | 9.9953 | 0.0 | 96.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044495 | 0.044495 | 0.044495 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.30123 | 0.30123 | 0.30123 | 0.0 | 2.91 Other | | 0.01113 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.796456375369, Press = -0.616066582453012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17648.543 -17648.543 -17723.354 -17723.354 289.5285 289.5285 31760.361 31760.361 1070.2903 1070.2903 27000 -17644.996 -17644.996 -17721.195 -17721.195 294.89582 294.89582 31783.341 31783.341 -777.04731 -777.04731 Loop time of 9.2364 on 1 procs for 1000 steps with 2000 atoms Performance: 9.354 ns/day, 2.566 hours/ns, 108.267 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.96 | 8.96 | 8.96 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074582 | 0.074582 | 0.074582 | 0.0 | 0.81 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.19074 | 0.19074 | 0.19074 | 0.0 | 2.07 Other | | 0.011 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.66842769025, Press = -1.66268078742539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17644.996 -17644.996 -17721.195 -17721.195 294.89582 294.89582 31783.341 31783.341 -777.04731 -777.04731 28000 -17650.561 -17650.561 -17723.993 -17723.993 284.18884 284.18884 31784.105 31784.105 -1579.838 -1579.838 Loop time of 10.1323 on 1 procs for 1000 steps with 2000 atoms Performance: 8.527 ns/day, 2.815 hours/ns, 98.694 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8973 | 9.8973 | 9.8973 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02443 | 0.02443 | 0.02443 | 0.0 | 0.24 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19952 | 0.19952 | 0.19952 | 0.0 | 1.97 Other | | 0.011 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.589062990554, Press = -0.428945242631818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17650.561 -17650.561 -17723.993 -17723.993 284.18884 284.18884 31784.105 31784.105 -1579.838 -1579.838 29000 -17645.85 -17645.85 -17723.152 -17723.152 299.16733 299.16733 31761.238 31761.238 1439.8157 1439.8157 Loop time of 10.0852 on 1 procs for 1000 steps with 2000 atoms Performance: 8.567 ns/day, 2.801 hours/ns, 99.155 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7382 | 9.7382 | 9.7382 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044513 | 0.044513 | 0.044513 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27144 | 0.27144 | 0.27144 | 0.0 | 2.69 Other | | 0.03104 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.482374523552, Press = 1.77127508185231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17645.85 -17645.85 -17723.152 -17723.152 299.16733 299.16733 31761.238 31761.238 1439.8157 1439.8157 30000 -17648.441 -17648.441 -17723.881 -17723.881 291.96078 291.96078 31794.819 31794.819 -1836.9671 -1836.9671 Loop time of 10.2329 on 1 procs for 1000 steps with 2000 atoms Performance: 8.443 ns/day, 2.842 hours/ns, 97.724 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9366 | 9.9366 | 9.9366 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084699 | 0.084699 | 0.084699 | 0.0 | 0.83 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.20041 | 0.20041 | 0.20041 | 0.0 | 1.96 Other | | 0.01113 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.484627939631, Press = -0.429008726447436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17648.441 -17648.441 -17723.881 -17723.881 291.96078 291.96078 31794.819 31794.819 -1836.9671 -1836.9671 31000 -17645.942 -17645.942 -17722.873 -17722.873 297.73036 297.73036 31746.858 31746.858 2647.4235 2647.4235 Loop time of 10.3808 on 1 procs for 1000 steps with 2000 atoms Performance: 8.323 ns/day, 2.884 hours/ns, 96.331 timesteps/s 43.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.077 | 10.077 | 10.077 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084337 | 0.084337 | 0.084337 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20828 | 0.20828 | 0.20828 | 0.0 | 2.01 Other | | 0.01083 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567443218014, Press = 1.0390243529427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17645.942 -17645.942 -17722.873 -17722.873 297.73036 297.73036 31746.858 31746.858 2647.4235 2647.4235 32000 -17646.489 -17646.489 -17722.924 -17722.924 295.81407 295.81407 31769.208 31769.208 608.13391 608.13391 Loop time of 10.2179 on 1 procs for 1000 steps with 2000 atoms Performance: 8.456 ns/day, 2.838 hours/ns, 97.868 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8719 | 9.8719 | 9.8719 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064244 | 0.064244 | 0.064244 | 0.0 | 0.63 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.23064 | 0.23064 | 0.23064 | 0.0 | 2.26 Other | | 0.05107 | | | 0.50 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.567387783209, Press = 0.217457126175888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17646.489 -17646.489 -17722.924 -17722.924 295.81407 295.81407 31769.208 31769.208 608.13391 608.13391 33000 -17645.399 -17645.399 -17720.998 -17720.998 292.57467 292.57467 31780.086 31780.086 -378.55584 -378.55584 Loop time of 10.1975 on 1 procs for 1000 steps with 2000 atoms Performance: 8.473 ns/day, 2.833 hours/ns, 98.063 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8416 | 9.8416 | 9.8416 | 0.0 | 96.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044454 | 0.044454 | 0.044454 | 0.0 | 0.44 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.25032 | 0.25032 | 0.25032 | 0.0 | 2.45 Other | | 0.06108 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.655153734835, Press = -1.38662585996164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17645.399 -17645.399 -17720.998 -17720.998 292.57467 292.57467 31780.086 31780.086 -378.55584 -378.55584 34000 -17647.53 -17647.53 -17723.272 -17723.272 293.12945 293.12945 31755.333 31755.333 1436.0989 1436.0989 Loop time of 10.9673 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.180 timesteps/s 41.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.611 | 10.611 | 10.611 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054521 | 0.054521 | 0.054521 | 0.0 | 0.50 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25028 | 0.25028 | 0.25028 | 0.0 | 2.28 Other | | 0.0511 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.683462035183, Press = 0.0467330059267198 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17647.53 -17647.53 -17723.272 -17723.272 293.12945 293.12945 31755.333 31755.333 1436.0989 1436.0989 35000 -17645.888 -17645.888 -17721.678 -17721.678 293.31585 293.31585 31802.783 31802.783 -3057.3064 -3057.3064 Loop time of 9.77621 on 1 procs for 1000 steps with 2000 atoms Performance: 8.838 ns/day, 2.716 hours/ns, 102.289 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5902 | 9.5902 | 9.5902 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024483 | 0.024483 | 0.024483 | 0.0 | 0.25 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 0.13038 | 0.13038 | 0.13038 | 0.0 | 1.33 Other | | 0.03111 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.718626507819, Press = -0.857599613458357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17645.888 -17645.888 -17721.678 -17721.678 293.31585 293.31585 31802.783 31802.783 -3057.3064 -3057.3064 36000 -17646.339 -17646.339 -17722.838 -17722.838 296.05815 296.05815 31759.28 31759.28 569.86453 569.86453 Loop time of 10.5782 on 1 procs for 1000 steps with 2000 atoms Performance: 8.168 ns/day, 2.938 hours/ns, 94.534 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.235 | 10.235 | 10.235 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024476 | 0.024476 | 0.024476 | 0.0 | 0.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.28739 | 0.28739 | 0.28739 | 0.0 | 2.72 Other | | 0.03124 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.633395378696, Press = 1.26883429193596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17646.339 -17646.339 -17722.838 -17722.838 296.05815 296.05815 31759.28 31759.28 569.86453 569.86453 37000 -17651.17 -17651.17 -17726.69 -17726.69 292.26862 292.26862 31775.145 31775.145 -1081.984 -1081.984 Loop time of 9.95877 on 1 procs for 1000 steps with 2000 atoms Performance: 8.676 ns/day, 2.766 hours/ns, 100.414 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6429 | 9.6429 | 9.6429 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054456 | 0.054456 | 0.054456 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21037 | 0.21037 | 0.21037 | 0.0 | 2.11 Other | | 0.05103 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.575526112373, Press = 0.30180393078175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17651.17 -17651.17 -17726.69 -17726.69 292.26862 292.26862 31775.145 31775.145 -1081.984 -1081.984 38000 -17644.248 -17644.248 -17721.051 -17721.051 297.23696 297.23696 31796.702 31796.702 -2274.243 -2274.243 Loop time of 10.2785 on 1 procs for 1000 steps with 2000 atoms Performance: 8.406 ns/day, 2.855 hours/ns, 97.291 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.133 | 10.133 | 10.133 | 0.0 | 98.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024708 | 0.024708 | 0.024708 | 0.0 | 0.24 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 1.07 Other | | 0.0111 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.537538983675, Press = 0.00481258738881604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17644.248 -17644.248 -17721.051 -17721.051 297.23696 297.23696 31796.702 31796.702 -2274.243 -2274.243 39000 -17646.581 -17646.581 -17725.327 -17725.327 304.75577 304.75577 31739.688 31739.688 2778.0581 2778.0581 Loop time of 11.946 on 1 procs for 1000 steps with 2000 atoms Performance: 7.233 ns/day, 3.318 hours/ns, 83.710 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.66 | 11.66 | 11.66 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024728 | 0.024728 | 0.024728 | 0.0 | 0.21 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.22981 | 0.22981 | 0.22981 | 0.0 | 1.92 Other | | 0.03108 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223976 ave 223976 max 223976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223976 Ave neighs/atom = 111.988 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.517415751526, Press = 1.04807542186286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17646.581 -17646.581 -17725.327 -17725.327 304.75577 304.75577 31739.688 31739.688 2778.0581 2778.0581 40000 -17644.578 -17644.578 -17722.652 -17722.652 302.15118 302.15118 31784.35 31784.35 -936.09723 -936.09723 Loop time of 11.2725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.665 ns/day, 3.131 hours/ns, 88.712 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.866 | 10.866 | 10.866 | 0.0 | 96.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14503 | 0.14503 | 0.14503 | 0.0 | 1.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18994 | 0.18994 | 0.18994 | 0.0 | 1.69 Other | | 0.07144 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514007848327, Press = -1.35592446007962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17644.578 -17644.578 -17722.652 -17722.652 302.15118 302.15118 31784.35 31784.35 -936.09723 -936.09723 41000 -17648.679 -17648.679 -17723.027 -17723.027 287.73468 287.73468 31762.539 31762.539 914.33606 914.33606 Loop time of 11.8791 on 1 procs for 1000 steps with 2000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.181 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.413 | 11.413 | 11.413 | 0.0 | 96.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12505 | 0.12505 | 0.12505 | 0.0 | 1.05 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.3096 | 0.3096 | 0.3096 | 0.0 | 2.61 Other | | 0.03111 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.498509908466, Press = 0.0664327373089514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17648.679 -17648.679 -17723.027 -17723.027 287.73468 287.73468 31762.539 31762.539 914.33606 914.33606 42000 -17646.476 -17646.476 -17723.483 -17723.483 298.02522 298.02522 31743.032 31743.032 2716.2362 2716.2362 Loop time of 11.6599 on 1 procs for 1000 steps with 2000 atoms Performance: 7.410 ns/day, 3.239 hours/ns, 85.764 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.434 | 11.434 | 11.434 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025005 | 0.025005 | 0.025005 | 0.0 | 0.21 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18951 | 0.18951 | 0.18951 | 0.0 | 1.63 Other | | 0.01123 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.50175041989, Press = 0.305133645537305 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17646.476 -17646.476 -17723.483 -17723.483 298.02522 298.02522 31743.032 31743.032 2716.2362 2716.2362 43000 -17649.418 -17649.418 -17724.98 -17724.98 292.43235 292.43235 31827.62 31827.62 -5740.8947 -5740.8947 Loop time of 10.9458 on 1 procs for 1000 steps with 2000 atoms Performance: 7.893 ns/day, 3.041 hours/ns, 91.359 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.68 | 10.68 | 10.68 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085159 | 0.085159 | 0.085159 | 0.0 | 0.78 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.16961 | 0.16961 | 0.16961 | 0.0 | 1.55 Other | | 0.01122 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.514677161803, Press = -2.27255428819725 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17649.418 -17649.418 -17724.98 -17724.98 292.43235 292.43235 31827.62 31827.62 -5740.8947 -5740.8947 44000 -17643.972 -17643.972 -17720.648 -17720.648 296.74398 296.74398 31757.644 31757.644 1803.7971 1803.7971 Loop time of 11.7436 on 1 procs for 1000 steps with 2000 atoms Performance: 7.357 ns/day, 3.262 hours/ns, 85.153 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.391 | 11.391 | 11.391 | 0.0 | 97.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083398 | 0.083398 | 0.083398 | 0.0 | 0.71 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.25808 | 0.25808 | 0.25808 | 0.0 | 2.20 Other | | 0.01128 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.48313978142, Press = 1.27745759315131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17643.972 -17643.972 -17720.648 -17720.648 296.74398 296.74398 31757.644 31757.644 1803.7971 1803.7971 45000 -17648.503 -17648.503 -17722.409 -17722.409 286.02422 286.02422 31778.143 31778.143 -696.94907 -696.94907 Loop time of 11.098 on 1 procs for 1000 steps with 2000 atoms Performance: 7.785 ns/day, 3.083 hours/ns, 90.106 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.839 | 10.839 | 10.839 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039139 | 0.039139 | 0.039139 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20875 | 0.20875 | 0.20875 | 0.0 | 1.88 Other | | 0.01117 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.507532910507, Press = 0.219817537584319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17648.503 -17648.503 -17722.409 -17722.409 286.02422 286.02422 31778.143 31778.143 -696.94907 -696.94907 46000 -17646.37 -17646.37 -17722.814 -17722.814 295.8463 295.8463 31770.22 31770.22 182.00532 182.00532 Loop time of 12.1302 on 1 procs for 1000 steps with 2000 atoms Performance: 7.123 ns/day, 3.370 hours/ns, 82.439 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.765 | 11.765 | 11.765 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064936 | 0.064936 | 0.064936 | 0.0 | 0.54 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26923 | 0.26923 | 0.26923 | 0.0 | 2.22 Other | | 0.03116 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.490078743008, Press = 1.13199632570899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17646.37 -17646.37 -17722.814 -17722.814 295.8463 295.8463 31770.22 31770.22 182.00532 182.00532 47000 -17646.578 -17646.578 -17724.884 -17724.884 303.05361 303.05361 31752.286 31752.286 1644.6064 1644.6064 Loop time of 11.5862 on 1 procs for 1000 steps with 2000 atoms Performance: 7.457 ns/day, 3.218 hours/ns, 86.310 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.3 | 11.3 | 11.3 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044971 | 0.044971 | 0.044971 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20971 | 0.20971 | 0.20971 | 0.0 | 1.81 Other | | 0.03141 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.466697519682, Press = -0.555922317431161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17646.578 -17646.578 -17724.884 -17724.884 303.05361 303.05361 31752.286 31752.286 1644.6064 1644.6064 48000 -17646.951 -17646.951 -17719.769 -17719.769 281.81353 281.81353 31788.352 31788.352 -1099.6254 -1099.6254 Loop time of 10.6237 on 1 procs for 1000 steps with 2000 atoms Performance: 8.133 ns/day, 2.951 hours/ns, 94.129 timesteps/s 43.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.349 | 10.349 | 10.349 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044812 | 0.044812 | 0.044812 | 0.0 | 0.42 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.21907 | 0.21907 | 0.21907 | 0.0 | 2.06 Other | | 0.01116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.43859833772, Press = 0.712639462871003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17646.951 -17646.951 -17719.769 -17719.769 281.81353 281.81353 31788.352 31788.352 -1099.6254 -1099.6254 49000 -17649.067 -17649.067 -17723.423 -17723.423 287.7654 287.7654 31772.595 31772.595 39.696693 39.696693 Loop time of 10.9381 on 1 procs for 1000 steps with 2000 atoms Performance: 7.899 ns/day, 3.038 hours/ns, 91.424 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.616 | 10.616 | 10.616 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061588 | 0.061588 | 0.061588 | 0.0 | 0.56 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.20898 | 0.20898 | 0.20898 | 0.0 | 1.91 Other | | 0.05119 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.444701342694, Press = 0.266734416031124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17649.067 -17649.067 -17723.423 -17723.423 287.7654 287.7654 31772.595 31772.595 39.696693 39.696693 50000 -17643.965 -17643.965 -17721.115 -17721.115 298.5762 298.5762 31766.714 31766.714 328.96955 328.96955 Loop time of 11.3795 on 1 procs for 1000 steps with 2000 atoms Performance: 7.593 ns/day, 3.161 hours/ns, 87.878 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.164 | 11.164 | 11.164 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024805 | 0.024805 | 0.024805 | 0.0 | 0.22 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15973 | 0.15973 | 0.15973 | 0.0 | 1.40 Other | | 0.0312 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.447181478275, Press = 0.169053350948401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17643.965 -17643.965 -17721.115 -17721.115 298.5762 298.5762 31766.714 31766.714 328.96955 328.96955 51000 -17647.641 -17647.641 -17723.142 -17723.142 292.19555 292.19555 31765.619 31765.619 437.4429 437.4429 Loop time of 11.3309 on 1 procs for 1000 steps with 2000 atoms Performance: 7.625 ns/day, 3.147 hours/ns, 88.254 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.828 | 10.828 | 10.828 | 0.0 | 95.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16492 | 0.16492 | 0.16492 | 0.0 | 1.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2866 | 0.2866 | 0.2866 | 0.0 | 2.53 Other | | 0.05121 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.469681205399, Press = 0.964957987455595 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17647.641 -17647.641 -17723.142 -17723.142 292.19555 292.19555 31765.619 31765.619 437.4429 437.4429 52000 -17647.112 -17647.112 -17723.225 -17723.225 294.56489 294.56489 31783.879 31783.879 -1363.0595 -1363.0595 Loop time of 10.7349 on 1 procs for 1000 steps with 2000 atoms Performance: 8.048 ns/day, 2.982 hours/ns, 93.154 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.45 | 10.45 | 10.45 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044936 | 0.044936 | 0.044936 | 0.0 | 0.42 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1884 | 0.1884 | 0.1884 | 0.0 | 1.76 Other | | 0.05125 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.510118978835, Press = -1.41164996000737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17647.112 -17647.112 -17723.225 -17723.225 294.56489 294.56489 31783.879 31783.879 -1363.0595 -1363.0595 53000 -17647.035 -17647.035 -17724.363 -17724.363 299.26955 299.26955 31760.683 31760.683 858.8876 858.8876 Loop time of 10.4902 on 1 procs for 1000 steps with 2000 atoms Performance: 8.236 ns/day, 2.914 hours/ns, 95.327 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.188 | 10.188 | 10.188 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044782 | 0.044782 | 0.044782 | 0.0 | 0.43 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.24584 | 0.24584 | 0.24584 | 0.0 | 2.34 Other | | 0.01116 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.545167202293, Press = 1.07682113924375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17647.035 -17647.035 -17724.363 -17724.363 299.26955 299.26955 31760.683 31760.683 858.8876 858.8876 54000 -17646.687 -17646.687 -17720.871 -17720.871 287.10133 287.10133 31785.35 31785.35 -832.08226 -832.08226 Loop time of 10.3722 on 1 procs for 1000 steps with 2000 atoms Performance: 8.330 ns/day, 2.881 hours/ns, 96.412 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.126 | 10.126 | 10.126 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044809 | 0.044809 | 0.044809 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19007 | 0.19007 | 0.19007 | 0.0 | 1.83 Other | | 0.01113 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.575760457307, Press = 0.13642980221712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17646.687 -17646.687 -17720.871 -17720.871 287.10133 287.10133 31785.35 31785.35 -832.08226 -832.08226 55000 -17646.79 -17646.79 -17723.443 -17723.443 296.65356 296.65356 31789.575 31789.575 -1513.0338 -1513.0338 Loop time of 9.09353 on 1 procs for 1000 steps with 2000 atoms Performance: 9.501 ns/day, 2.526 hours/ns, 109.968 timesteps/s 50.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7381 | 8.7381 | 8.7381 | 0.0 | 96.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04462 | 0.04462 | 0.04462 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29971 | 0.29971 | 0.29971 | 0.0 | 3.30 Other | | 0.01103 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.571854186813, Press = 0.342725434805307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17646.79 -17646.79 -17723.443 -17723.443 296.65356 296.65356 31789.575 31789.575 -1513.0338 -1513.0338 56000 -17649.098 -17649.098 -17723.28 -17723.28 287.09214 287.09214 31765.84 31765.84 156.13175 156.13175 Loop time of 10.6784 on 1 procs for 1000 steps with 2000 atoms Performance: 8.091 ns/day, 2.966 hours/ns, 93.647 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.405 | 10.405 | 10.405 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084405 | 0.084405 | 0.084405 | 0.0 | 0.79 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.17793 | 0.17793 | 0.17793 | 0.0 | 1.67 Other | | 0.01106 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.543278065025, Press = 0.0165134811530293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17649.098 -17649.098 -17723.28 -17723.28 287.09214 287.09214 31765.84 31765.84 156.13175 156.13175 57000 -17645.451 -17645.451 -17723.131 -17723.131 300.63074 300.63074 31782.279 31782.279 -568.79885 -568.79885 Loop time of 10.5679 on 1 procs for 1000 steps with 2000 atoms Performance: 8.176 ns/day, 2.936 hours/ns, 94.626 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.263 | 10.263 | 10.263 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084659 | 0.084659 | 0.084659 | 0.0 | 0.80 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.20901 | 0.20901 | 0.20901 | 0.0 | 1.98 Other | | 0.01099 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.503589425378, Press = 0.219788644349665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17645.451 -17645.451 -17723.131 -17723.131 300.63074 300.63074 31782.279 31782.279 -568.79885 -568.79885 58000 -17648.138 -17648.138 -17723.345 -17723.345 291.05705 291.05705 31766.094 31766.094 713.27966 713.27966 Loop time of 8.91292 on 1 procs for 1000 steps with 2000 atoms Performance: 9.694 ns/day, 2.476 hours/ns, 112.197 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7069 | 8.7069 | 8.7069 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024534 | 0.024534 | 0.024534 | 0.0 | 0.28 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17038 | 0.17038 | 0.17038 | 0.0 | 1.91 Other | | 0.01104 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223980 ave 223980 max 223980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223980 Ave neighs/atom = 111.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.511260189053, Press = 1.11872911113948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17648.138 -17648.138 -17723.345 -17723.345 291.05705 291.05705 31766.094 31766.094 713.27966 713.27966 59000 -17645.491 -17645.491 -17721.477 -17721.477 294.07011 294.07011 31748.319 31748.319 2606.168 2606.168 Loop time of 8.93995 on 1 procs for 1000 steps with 2000 atoms Performance: 9.664 ns/day, 2.483 hours/ns, 111.857 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6965 | 8.6965 | 8.6965 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044453 | 0.044453 | 0.044453 | 0.0 | 0.50 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18796 | 0.18796 | 0.18796 | 0.0 | 2.10 Other | | 0.01106 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.478172363205, Press = -0.616522113555092 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17645.491 -17645.491 -17721.477 -17721.477 294.07011 294.07011 31748.319 31748.319 2606.168 2606.168 60000 -17648.64 -17648.64 -17724.059 -17724.059 291.88013 291.88013 31787.054 31787.054 -1693.0299 -1693.0299 Loop time of 10.0692 on 1 procs for 1000 steps with 2000 atoms Performance: 8.581 ns/day, 2.797 hours/ns, 99.313 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8646 | 9.8646 | 9.8646 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064606 | 0.064606 | 0.064606 | 0.0 | 0.64 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12892 | 0.12892 | 0.12892 | 0.0 | 1.28 Other | | 0.01104 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.476352825588, Press = -0.43852061180825 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17648.64 -17648.64 -17724.059 -17724.059 291.88013 291.88013 31787.054 31787.054 -1693.0299 -1693.0299 61000 -17645.425 -17645.425 -17721.955 -17721.955 296.17858 296.17858 31815.643 31815.643 -4150.3498 -4150.3498 Loop time of 10.4246 on 1 procs for 1000 steps with 2000 atoms Performance: 8.288 ns/day, 2.896 hours/ns, 95.927 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.111 | 10.111 | 10.111 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064975 | 0.064975 | 0.064975 | 0.0 | 0.62 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23789 | 0.23789 | 0.23789 | 0.0 | 2.28 Other | | 0.01105 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47692962072, Press = -0.0543509315209089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17645.425 -17645.425 -17721.955 -17721.955 296.17858 296.17858 31815.643 31815.643 -4150.3498 -4150.3498 62000 -17645.407 -17645.407 -17722.588 -17722.588 298.69923 298.69923 31729.759 31729.759 4047.8743 4047.8743 Loop time of 10.0708 on 1 procs for 1000 steps with 2000 atoms Performance: 8.579 ns/day, 2.797 hours/ns, 99.297 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.8054 | 9.8054 | 9.8054 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064633 | 0.064633 | 0.064633 | 0.0 | 0.64 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18951 | 0.18951 | 0.18951 | 0.0 | 1.88 Other | | 0.01121 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.527395436503, Press = 0.533589519573201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17645.407 -17645.407 -17722.588 -17722.588 298.69923 298.69923 31729.759 31729.759 4047.8743 4047.8743 63000 -17646.67 -17646.67 -17721.658 -17721.658 290.2128 290.2128 31789.231 31789.231 -1462.6265 -1462.6265 Loop time of 10.5826 on 1 procs for 1000 steps with 2000 atoms Performance: 8.164 ns/day, 2.940 hours/ns, 94.494 timesteps/s 43.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.256 | 10.256 | 10.256 | 0.0 | 96.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044687 | 0.044687 | 0.044687 | 0.0 | 0.42 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23047 | 0.23047 | 0.23047 | 0.0 | 2.18 Other | | 0.051 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.52580237769, Press = -0.717411350732357 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17646.67 -17646.67 -17721.658 -17721.658 290.2128 290.2128 31789.231 31789.231 -1462.6265 -1462.6265 64000 -17644.943 -17644.943 -17721.31 -17721.31 295.54581 295.54581 31783.867 31783.867 -749.71785 -749.71785 Loop time of 10.6897 on 1 procs for 1000 steps with 2000 atoms Performance: 8.083 ns/day, 2.969 hours/ns, 93.548 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 97.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044623 | 0.044623 | 0.044623 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24944 | 0.24944 | 0.24944 | 0.0 | 2.33 Other | | 0.01116 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.565724630872, Press = 0.219682189800832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17644.943 -17644.943 -17721.31 -17721.31 295.54581 295.54581 31783.867 31783.867 -749.71785 -749.71785 65000 -17650.507 -17650.507 -17723.301 -17723.301 281.72017 281.72017 31761.552 31761.552 1366.436 1366.436 Loop time of 10.1965 on 1 procs for 1000 steps with 2000 atoms Performance: 8.473 ns/day, 2.832 hours/ns, 98.073 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9354 | 9.9354 | 9.9354 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059794 | 0.059794 | 0.059794 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1903 | 0.1903 | 0.1903 | 0.0 | 1.87 Other | | 0.01103 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.563981434394, Press = -0.288975899490159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17650.507 -17650.507 -17723.301 -17723.301 281.72017 281.72017 31761.552 31761.552 1366.436 1366.436 66000 -17645.74 -17645.74 -17721.26 -17721.26 292.27067 292.27067 31769.426 31769.426 433.24017 433.24017 Loop time of 9.71284 on 1 procs for 1000 steps with 2000 atoms Performance: 8.895 ns/day, 2.698 hours/ns, 102.956 timesteps/s 47.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5159 | 9.5159 | 9.5159 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044838 | 0.044838 | 0.044838 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12089 | 0.12089 | 0.12089 | 0.0 | 1.24 Other | | 0.03122 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.529834749591, Press = -0.440811227393014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17645.74 -17645.74 -17721.26 -17721.26 292.27067 292.27067 31769.426 31769.426 433.24017 433.24017 67000 -17648.465 -17648.465 -17725.279 -17725.279 297.27804 297.27804 31759.531 31759.531 1008.4692 1008.4692 Loop time of 10.6607 on 1 procs for 1000 steps with 2000 atoms Performance: 8.105 ns/day, 2.961 hours/ns, 93.803 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.364 | 10.364 | 10.364 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064838 | 0.064838 | 0.064838 | 0.0 | 0.61 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.1803 | 0.1803 | 0.1803 | 0.0 | 1.69 Other | | 0.05115 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223990 ave 223990 max 223990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223990 Ave neighs/atom = 111.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.488120073999, Press = 0.542386305911448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17648.465 -17648.465 -17725.279 -17725.279 297.27804 297.27804 31759.531 31759.531 1008.4692 1008.4692 68000 -17645.865 -17645.865 -17720.865 -17720.865 290.25888 290.25888 31798.862 31798.862 -1913.1347 -1913.1347 Loop time of 10.6356 on 1 procs for 1000 steps with 2000 atoms Performance: 8.124 ns/day, 2.954 hours/ns, 94.024 timesteps/s 43.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.35 | 10.35 | 10.35 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074766 | 0.074766 | 0.074766 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20003 | 0.20003 | 0.20003 | 0.0 | 1.88 Other | | 0.01102 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223988 ave 223988 max 223988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223988 Ave neighs/atom = 111.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.47514341487, Press = -0.465272096340971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17645.865 -17645.865 -17720.865 -17720.865 290.25888 290.25888 31798.862 31798.862 -1913.1347 -1913.1347 69000 -17648.033 -17648.033 -17722.651 -17722.651 288.77819 288.77819 31751.888 31751.888 2122.1127 2122.1127 Loop time of 10.3383 on 1 procs for 1000 steps with 2000 atoms Performance: 8.357 ns/day, 2.872 hours/ns, 96.728 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9629 | 9.9629 | 9.9629 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064455 | 0.064455 | 0.064455 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27989 | 0.27989 | 0.27989 | 0.0 | 2.71 Other | | 0.03096 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223986 ave 223986 max 223986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223986 Ave neighs/atom = 111.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.45134869156, Press = 0.454527144695809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17648.033 -17648.033 -17722.651 -17722.651 288.77819 288.77819 31751.888 31751.888 2122.1127 2122.1127 70000 -17647.736 -17647.736 -17722.132 -17722.132 287.9211 287.9211 31762.656 31762.656 1113.7199 1113.7199 Loop time of 9.36809 on 1 procs for 1000 steps with 2000 atoms Performance: 9.223 ns/day, 2.602 hours/ns, 106.745 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9411 | 8.9411 | 8.9411 | 0.0 | 95.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084816 | 0.084816 | 0.084816 | 0.0 | 0.91 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.31098 | 0.31098 | 0.31098 | 0.0 | 3.32 Other | | 0.03114 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.441302116053, Press = -0.466570863687727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17647.736 -17647.736 -17722.132 -17722.132 287.9211 287.9211 31762.656 31762.656 1113.7199 1113.7199 71000 -17649.895 -17649.895 -17724.967 -17724.967 290.53533 290.53533 31762.769 31762.769 966.48743 966.48743 Loop time of 10.2431 on 1 procs for 1000 steps with 2000 atoms Performance: 8.435 ns/day, 2.845 hours/ns, 97.627 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.038 | 10.038 | 10.038 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044599 | 0.044599 | 0.044599 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.12963 | 0.12963 | 0.12963 | 0.0 | 1.27 Other | | 0.03107 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.392582954762, Press = 0.342562033127997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17649.895 -17649.895 -17724.967 -17724.967 290.53533 290.53533 31762.769 31762.769 966.48743 966.48743 72000 -17646.525 -17646.525 -17720.813 -17720.813 287.50021 287.50021 31780.27 31780.27 -318.37077 -318.37077 Loop time of 9.8501 on 1 procs for 1000 steps with 2000 atoms Performance: 8.771 ns/day, 2.736 hours/ns, 101.522 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.605 | 9.605 | 9.605 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044506 | 0.044506 | 0.044506 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16954 | 0.16954 | 0.16954 | 0.0 | 1.72 Other | | 0.03102 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.368619556698, Press = -0.276026960855952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17646.525 -17646.525 -17720.813 -17720.813 287.50021 287.50021 31780.27 31780.27 -318.37077 -318.37077 73000 -17643.558 -17643.558 -17723.381 -17723.381 308.92399 308.92399 31770.809 31770.809 276.69682 276.69682 Loop time of 9.90879 on 1 procs for 1000 steps with 2000 atoms Performance: 8.720 ns/day, 2.752 hours/ns, 100.920 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7137 | 9.7137 | 9.7137 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044523 | 0.044523 | 0.044523 | 0.0 | 0.45 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13954 | 0.13954 | 0.13954 | 0.0 | 1.41 Other | | 0.01095 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223996 ave 223996 max 223996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223996 Ave neighs/atom = 111.998 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.354453532051, Press = -0.266858959578983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17643.558 -17643.558 -17723.381 -17723.381 308.92399 308.92399 31770.809 31770.809 276.69682 276.69682 74000 -17646.221 -17646.221 -17722.555 -17722.555 295.42308 295.42308 31781.112 31781.112 -602.88744 -602.88744 Loop time of 9.27998 on 1 procs for 1000 steps with 2000 atoms Performance: 9.310 ns/day, 2.578 hours/ns, 107.759 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9341 | 8.9341 | 8.9341 | 0.0 | 96.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024209 | 0.024209 | 0.024209 | 0.0 | 0.26 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29059 | 0.29059 | 0.29059 | 0.0 | 3.13 Other | | 0.03109 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.389099334514, Press = -0.0456279050722881 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17646.221 -17646.221 -17722.555 -17722.555 295.42308 295.42308 31781.112 31781.112 -602.88744 -602.88744 75000 -17646.497 -17646.497 -17721.775 -17721.775 291.33387 291.33387 31825.653 31825.653 -4890.9212 -4890.9212 Loop time of 10.1966 on 1 procs for 1000 steps with 2000 atoms Performance: 8.473 ns/day, 2.832 hours/ns, 98.072 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9523 | 9.9523 | 9.9523 | 0.0 | 97.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064168 | 0.064168 | 0.064168 | 0.0 | 0.63 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16907 | 0.16907 | 0.16907 | 0.0 | 1.66 Other | | 0.01099 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372596400307, Press = 0.0490202261354224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17646.497 -17646.497 -17721.775 -17721.775 291.33387 291.33387 31825.653 31825.653 -4890.9212 -4890.9212 76000 -17646.509 -17646.509 -17722.634 -17722.634 294.61443 294.61443 31755.608 31755.608 1860.7411 1860.7411 Loop time of 9.43651 on 1 procs for 1000 steps with 2000 atoms Performance: 9.156 ns/day, 2.621 hours/ns, 105.971 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2366 | 9.2366 | 9.2366 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024051 | 0.024051 | 0.024051 | 0.0 | 0.25 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12488 | 0.12488 | 0.12488 | 0.0 | 1.32 Other | | 0.05091 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223992 ave 223992 max 223992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223992 Ave neighs/atom = 111.996 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.407663806648, Press = 0.825385040373675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17646.509 -17646.509 -17722.634 -17722.634 294.61443 294.61443 31755.608 31755.608 1860.7411 1860.7411 77000 -17650.809 -17650.809 -17724.044 -17724.044 283.42807 283.42807 31750.846 31750.846 1778.7753 1778.7753 Loop time of 9.10844 on 1 procs for 1000 steps with 2000 atoms Performance: 9.486 ns/day, 2.530 hours/ns, 109.788 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8026 | 8.8026 | 8.8026 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044502 | 0.044502 | 0.044502 | 0.0 | 0.49 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25031 | 0.25031 | 0.25031 | 0.0 | 2.75 Other | | 0.01099 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223994 ave 223994 max 223994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223994 Ave neighs/atom = 111.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.376897215501, Press = -0.736271404894588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17650.809 -17650.809 -17724.044 -17724.044 283.42807 283.42807 31750.846 31750.846 1778.7753 1778.7753 78000 -17645.934 -17645.934 -17722.383 -17722.383 295.86676 295.86676 31790.463 31790.463 -1704.9294 -1704.9294 Loop time of 9.22015 on 1 procs for 1000 steps with 2000 atoms Performance: 9.371 ns/day, 2.561 hours/ns, 108.458 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9547 | 8.9547 | 8.9547 | 0.0 | 97.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044721 | 0.044721 | 0.044721 | 0.0 | 0.49 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.2096 | 0.2096 | 0.2096 | 0.0 | 2.27 Other | | 0.01111 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223998 ave 223998 max 223998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223998 Ave neighs/atom = 111.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.355479779262, Press = -0.128751226693132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.133 | 4.133 | 4.133 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17645.934 -17645.934 -17722.383 -17722.383 295.86676 295.86676 31790.463 31790.463 -1704.9294 -1704.9294 79000 -17649.461 -17649.461 -17724.496 -17724.496 290.39337 290.39337 31765.575 31765.575 1014.0582 1014.0582 Loop time of 9.02906 on 1 procs for 1000 steps with 2000 atoms Performance: 9.569 ns/day, 2.508 hours/ns, 110.754 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7255 | 8.7255 | 8.7255 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06425 | 0.06425 | 0.06425 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.20837 | 0.20837 | 0.20837 | 0.0 | 2.31 Other | | 0.03087 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 223984 ave 223984 max 223984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 223984 Ave neighs/atom = 111.992 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 31772.9043516761 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0