# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088910996914*${_u_distance} variable latticeconst_converted equal 3.031088910996914*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_000 pair_coeff * * V #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 27848.1293284656 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1293284656*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1293284656 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10529.42 -10529.42 -10600 -10600 273.15 273.15 27848.129 27848.129 2707.0852 2707.0852 1000 -10453.236 -10453.236 -10529.517 -10529.517 295.21491 295.21491 28071.523 28071.523 -2541.621 -2541.621 Loop time of 24.3217 on 1 procs for 1000 steps with 2000 atoms Performance: 3.552 ns/day, 6.756 hours/ns, 41.116 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.159 | 24.159 | 24.159 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019267 | 0.019267 | 0.019267 | 0.0 | 0.08 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.13333 | 0.13333 | 0.13333 | 0.0 | 0.55 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10453.236 -10453.236 -10529.517 -10529.517 295.21491 295.21491 28071.523 28071.523 -2541.621 -2541.621 2000 -10456.004 -10456.004 -10529.373 -10529.373 283.94332 283.94332 28006.824 28006.824 1064.0876 1064.0876 Loop time of 26.5693 on 1 procs for 1000 steps with 2000 atoms Performance: 3.252 ns/day, 7.380 hours/ns, 37.637 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.431 | 26.431 | 26.431 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040252 | 0.040252 | 0.040252 | 0.0 | 0.15 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.087643 | 0.087643 | 0.087643 | 0.0 | 0.33 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112.00 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118680.0 ave 118680 max 118680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118680 Ave neighs/atom = 59.340000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10456.004 -10456.004 -10529.373 -10529.373 283.94332 283.94332 28006.824 28006.824 1064.0876 1064.0876 3000 -10455.81 -10455.81 -10526.236 -10526.236 272.55511 272.55511 28023.717 28023.717 408.04727 408.04727 Loop time of 27.4474 on 1 procs for 1000 steps with 2000 atoms Performance: 3.148 ns/day, 7.624 hours/ns, 36.433 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.208 | 27.208 | 27.208 | 0.0 | 99.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040341 | 0.040341 | 0.040341 | 0.0 | 0.15 Output | 4.35e-05 | 4.35e-05 | 4.35e-05 | 0.0 | 0.00 Modify | 0.18841 | 0.18841 | 0.18841 | 0.0 | 0.69 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092.00 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118868.0 ave 118868 max 118868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118868 Ave neighs/atom = 59.434000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10455.81 -10455.81 -10526.236 -10526.236 272.55511 272.55511 28023.717 28023.717 408.04727 408.04727 4000 -10455.13 -10455.13 -10523.85 -10523.85 265.95509 265.95509 28036.69 28036.69 -490.79152 -490.79152 Loop time of 27.1431 on 1 procs for 1000 steps with 2000 atoms Performance: 3.183 ns/day, 7.540 hours/ns, 36.842 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.993 | 26.993 | 26.993 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020415 | 0.020415 | 0.020415 | 0.0 | 0.08 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.097114 | 0.097114 | 0.097114 | 0.0 | 0.36 Other | | 0.03252 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136.00 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118928.0 ave 118928 max 118928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118928 Ave neighs/atom = 59.464000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10455.13 -10455.13 -10523.85 -10523.85 265.95509 265.95509 28036.69 28036.69 -490.79152 -490.79152 5000 -10455.435 -10455.435 -10523.765 -10523.765 264.44521 264.44521 28002.365 28002.365 1574.6831 1574.6831 Loop time of 26.1509 on 1 procs for 1000 steps with 2000 atoms Performance: 3.304 ns/day, 7.264 hours/ns, 38.240 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.035 | 26.035 | 26.035 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.084686 | 0.084686 | 0.084686 | 0.0 | 0.32 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121.00 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118904.0 ave 118904 max 118904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118904 Ave neighs/atom = 59.452000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.581135208977, Press = -852.047562771444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10455.435 -10455.435 -10523.765 -10523.765 264.44521 264.44521 28002.365 28002.365 1574.6831 1574.6831 6000 -10454.76 -10454.76 -10524.642 -10524.642 270.45007 270.45007 28067.782 28067.782 -2315.9486 -2315.9486 Loop time of 29.4367 on 1 procs for 1000 steps with 2000 atoms Performance: 2.935 ns/day, 8.177 hours/ns, 33.971 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.289 | 29.289 | 29.289 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040844 | 0.040844 | 0.040844 | 0.0 | 0.14 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.093351 | 0.093351 | 0.093351 | 0.0 | 0.32 Other | | 0.01346 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119068.0 ave 119068 max 119068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119068 Ave neighs/atom = 59.534000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.762573951573, Press = -13.0393585005819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10454.76 -10454.76 -10524.642 -10524.642 270.45007 270.45007 28067.782 28067.782 -2315.9486 -2315.9486 7000 -10456.934 -10456.934 -10530.202 -10530.202 283.5554 283.5554 27978.962 27978.962 2463.0959 2463.0959 Loop time of 26.8916 on 1 procs for 1000 steps with 2000 atoms Performance: 3.213 ns/day, 7.470 hours/ns, 37.186 timesteps/s 80.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.772 | 26.772 | 26.772 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.0888 | 0.0888 | 0.0888 | 0.0 | 0.33 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3086.00 ave 3086 max 3086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118772.0 ave 118772 max 118772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118772 Ave neighs/atom = 59.386000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.422645939115, Press = -22.4672510929222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10456.934 -10456.934 -10530.202 -10530.202 283.5554 283.5554 27978.962 27978.962 2463.0959 2463.0959 8000 -10453.876 -10453.876 -10527.449 -10527.449 284.73496 284.73496 28057.938 28057.938 -1582.4163 -1582.4163 Loop time of 28.018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.084 ns/day, 7.783 hours/ns, 35.691 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.861 | 27.861 | 27.861 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021142 | 0.021142 | 0.021142 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.10984 | 0.10984 | 0.10984 | 0.0 | 0.39 Other | | 0.02552 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116.00 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118826.0 ave 118826 max 118826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118826 Ave neighs/atom = 59.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.56670589809, Press = -15.5754815194238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10453.876 -10453.876 -10527.449 -10527.449 284.73496 284.73496 28057.938 28057.938 -1582.4163 -1582.4163 9000 -10456.038 -10456.038 -10526.918 -10526.918 274.31171 274.31171 28011.884 28011.884 671.37983 671.37983 Loop time of 26.7004 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.453 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.561 | 26.561 | 26.561 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020291 | 0.020291 | 0.020291 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10918 | 0.10918 | 0.10918 | 0.0 | 0.41 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100.00 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118746.0 ave 118746 max 118746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118746 Ave neighs/atom = 59.373000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.728312120711, Press = -7.11244804157866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10456.038 -10456.038 -10526.918 -10526.918 274.31171 274.31171 28011.884 28011.884 671.37983 671.37983 10000 -10456.752 -10456.752 -10525.553 -10525.553 266.26705 266.26705 28029.415 28029.415 -96.685626 -96.685626 Loop time of 25.4049 on 1 procs for 1000 steps with 2000 atoms Performance: 3.401 ns/day, 7.057 hours/ns, 39.362 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.261 | 25.261 | 25.261 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020671 | 0.020671 | 0.020671 | 0.0 | 0.08 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.1122 | 0.1122 | 0.1122 | 0.0 | 0.44 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135.00 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118894.0 ave 118894 max 118894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118894 Ave neighs/atom = 59.447000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.845383208982, Press = -11.3550668536861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10456.752 -10456.752 -10525.553 -10525.553 266.26705 266.26705 28029.415 28029.415 -96.685626 -96.685626 11000 -10455.464 -10455.464 -10523.919 -10523.919 264.92908 264.92908 28024.316 28024.316 338.84192 338.84192 Loop time of 25.1973 on 1 procs for 1000 steps with 2000 atoms Performance: 3.429 ns/day, 6.999 hours/ns, 39.687 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.055 | 25.055 | 25.055 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020749 | 0.020749 | 0.020749 | 0.0 | 0.08 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.11071 | 0.11071 | 0.11071 | 0.0 | 0.44 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3162.00 ave 3162 max 3162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118892.0 ave 118892 max 118892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118892 Ave neighs/atom = 59.446000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.471343570705, Press = -5.60768826627571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10455.464 -10455.464 -10523.919 -10523.919 264.92908 264.92908 28024.316 28024.316 338.84192 338.84192 12000 -10459.493 -10459.493 -10526.896 -10526.896 260.8569 260.8569 28022.55 28022.55 202.24859 202.24859 Loop time of 27.1963 on 1 procs for 1000 steps with 2000 atoms Performance: 3.177 ns/day, 7.555 hours/ns, 36.770 timesteps/s 79.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.047 | 27.047 | 27.047 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028521 | 0.028521 | 0.028521 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1104 | 0.1104 | 0.1104 | 0.0 | 0.41 Other | | 0.01058 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128.00 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118798.0 ave 118798 max 118798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118798 Ave neighs/atom = 59.399000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.25791887877, Press = -8.30382811425053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10459.493 -10459.493 -10526.896 -10526.896 260.8569 260.8569 28022.55 28022.55 202.24859 202.24859 13000 -10453.853 -10453.853 -10524.105 -10524.105 271.88068 271.88068 28038.183 28038.183 -464.2255 -464.2255 Loop time of 26.3131 on 1 procs for 1000 steps with 2000 atoms Performance: 3.284 ns/day, 7.309 hours/ns, 38.004 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.153 | 26.153 | 26.153 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020417 | 0.020417 | 0.020417 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.10934 | 0.10934 | 0.10934 | 0.0 | 0.42 Other | | 0.03044 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116.00 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118846.0 ave 118846 max 118846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118846 Ave neighs/atom = 59.423000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.001128363777, Press = -4.84730127089906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10453.853 -10453.853 -10524.105 -10524.105 271.88068 271.88068 28038.183 28038.183 -464.2255 -464.2255 14000 -10454.043 -10454.043 -10525.731 -10525.731 277.43946 277.43946 28013.47 28013.47 835.72522 835.72522 Loop time of 26.7382 on 1 procs for 1000 steps with 2000 atoms Performance: 3.231 ns/day, 7.427 hours/ns, 37.400 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.591 | 26.591 | 26.591 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020281 | 0.020281 | 0.020281 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11678 | 0.11678 | 0.11678 | 0.0 | 0.44 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118842.0 ave 118842 max 118842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118842 Ave neighs/atom = 59.421000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.775918201231, Press = -6.37926170669355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10454.043 -10454.043 -10525.731 -10525.731 277.43946 277.43946 28013.47 28013.47 835.72522 835.72522 15000 -10457.832 -10457.832 -10526.869 -10526.869 267.18225 267.18225 28063.708 28063.708 -2131.204 -2131.204 Loop time of 26.6327 on 1 procs for 1000 steps with 2000 atoms Performance: 3.244 ns/day, 7.398 hours/ns, 37.548 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.512 | 26.512 | 26.512 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.089145 | 0.089145 | 0.089145 | 0.0 | 0.33 Other | | 0.01085 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3105.00 ave 3105 max 3105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118892.0 ave 118892 max 118892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118892 Ave neighs/atom = 59.446000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.705163935347, Press = -6.39022054408636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10457.832 -10457.832 -10526.869 -10526.869 267.18225 267.18225 28063.708 28063.708 -2131.204 -2131.204 16000 -10455.707 -10455.707 -10522.946 -10522.946 260.22067 260.22067 27977.3 27977.3 2846.2963 2846.2963 Loop time of 28.4093 on 1 procs for 1000 steps with 2000 atoms Performance: 3.041 ns/day, 7.891 hours/ns, 35.200 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.238 | 28.238 | 28.238 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050265 | 0.050265 | 0.050265 | 0.0 | 0.18 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11068 | 0.11068 | 0.11068 | 0.0 | 0.39 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096.00 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118788.0 ave 118788 max 118788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118788 Ave neighs/atom = 59.394000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.725233316582, Press = -1.22332211412008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10455.707 -10455.707 -10522.946 -10522.946 260.22067 260.22067 27977.3 27977.3 2846.2963 2846.2963 17000 -10455.417 -10455.417 -10526.799 -10526.799 276.25689 276.25689 28057.594 28057.594 -1651.1675 -1651.1675 Loop time of 25.5266 on 1 procs for 1000 steps with 2000 atoms Performance: 3.385 ns/day, 7.091 hours/ns, 39.175 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.345 | 25.345 | 25.345 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040711 | 0.040711 | 0.040711 | 0.0 | 0.16 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.13005 | 0.13005 | 0.13005 | 0.0 | 0.51 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3175.00 ave 3175 max 3175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118994.0 ave 118994 max 118994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118994 Ave neighs/atom = 59.497000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.822880947396, Press = -7.30578741509466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10455.417 -10455.417 -10526.799 -10526.799 276.25689 276.25689 28057.594 28057.594 -1651.1675 -1651.1675 18000 -10456.312 -10456.312 -10525.815 -10525.815 268.98298 268.98298 28020.473 28020.473 341.73664 341.73664 Loop time of 26.9315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.208 ns/day, 7.481 hours/ns, 37.131 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.791 | 26.791 | 26.791 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02049 | 0.02049 | 0.02049 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.10937 | 0.10937 | 0.10937 | 0.0 | 0.41 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098.00 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118770.0 ave 118770 max 118770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118770 Ave neighs/atom = 59.385000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.919665719549, Press = -1.68500477808174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10456.312 -10456.312 -10525.815 -10525.815 268.98298 268.98298 28020.473 28020.473 341.73664 341.73664 19000 -10452.697 -10452.697 -10523.415 -10523.415 273.68501 273.68501 28031.522 28031.522 141.57206 141.57206 Loop time of 26.9164 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.477 hours/ns, 37.152 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.797 | 26.797 | 26.797 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020483 | 0.020483 | 0.020483 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.088579 | 0.088579 | 0.088579 | 0.0 | 0.33 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111.00 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118856.0 ave 118856 max 118856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118856 Ave neighs/atom = 59.428000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.086781753234, Press = -4.50968822387191 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10452.697 -10452.697 -10523.415 -10523.415 273.68501 273.68501 28031.522 28031.522 141.57206 141.57206 20000 -10454.246 -10454.246 -10526.033 -10526.033 277.82242 277.82242 28031.267 28031.267 -122.59652 -122.59652 Loop time of 25.1254 on 1 procs for 1000 steps with 2000 atoms Performance: 3.439 ns/day, 6.979 hours/ns, 39.800 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.985 | 24.985 | 24.985 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020489 | 0.020489 | 0.020489 | 0.0 | 0.08 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.10896 | 0.10896 | 0.10896 | 0.0 | 0.43 Other | | 0.01051 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938.0 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.057984658376, Press = -4.1801575406908 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10454.246 -10454.246 -10526.033 -10526.033 277.82242 277.82242 28031.267 28031.267 -122.59652 -122.59652 21000 -10460.484 -10460.484 -10528.158 -10528.158 261.9055 261.9055 28018.56 28018.56 2.9885299 2.9885299 Loop time of 34.9943 on 1 procs for 1000 steps with 2000 atoms Performance: 2.469 ns/day, 9.721 hours/ns, 28.576 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.846 | 34.846 | 34.846 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028823 | 0.028823 | 0.028823 | 0.0 | 0.08 Output | 5.88e-05 | 5.88e-05 | 5.88e-05 | 0.0 | 0.00 Modify | 0.10863 | 0.10863 | 0.10863 | 0.0 | 0.31 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3099.00 ave 3099 max 3099 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118824.0 ave 118824 max 118824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118824 Ave neighs/atom = 59.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.961312134956, Press = -2.84219094363435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10460.484 -10460.484 -10528.158 -10528.158 261.9055 261.9055 28018.56 28018.56 2.9885299 2.9885299 22000 -10455.226 -10455.226 -10525.331 -10525.331 271.31279 271.31279 28028.288 28028.288 -127.31238 -127.31238 Loop time of 36.1021 on 1 procs for 1000 steps with 2000 atoms Performance: 2.393 ns/day, 10.028 hours/ns, 27.699 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.941 | 35.941 | 35.941 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020589 | 0.020589 | 0.020589 | 0.0 | 0.06 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.13006 | 0.13006 | 0.13006 | 0.0 | 0.36 Other | | 0.01063 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3123.00 ave 3123 max 3123 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118906.0 ave 118906 max 118906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118906 Ave neighs/atom = 59.453000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.854633665795, Press = -3.46009845979593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10455.226 -10455.226 -10525.331 -10525.331 271.31279 271.31279 28028.288 28028.288 -127.31238 -127.31238 23000 -10453.575 -10453.575 -10525.502 -10525.502 278.36373 278.36373 28037.098 28037.098 -487.08016 -487.08016 Loop time of 34.5074 on 1 procs for 1000 steps with 2000 atoms Performance: 2.504 ns/day, 9.585 hours/ns, 28.979 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.327 | 34.327 | 34.327 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040769 | 0.040769 | 0.040769 | 0.0 | 0.12 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.12924 | 0.12924 | 0.12924 | 0.0 | 0.37 Other | | 0.01062 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130.00 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118838.0 ave 118838 max 118838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118838 Ave neighs/atom = 59.419000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.894788288971, Press = -2.40580767830169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10453.575 -10453.575 -10525.502 -10525.502 278.36373 278.36373 28037.098 28037.098 -487.08016 -487.08016 24000 -10455.801 -10455.801 -10525.652 -10525.652 270.33288 270.33288 28013.426 28013.426 767.55366 767.55366 Loop time of 32.9393 on 1 procs for 1000 steps with 2000 atoms Performance: 2.623 ns/day, 9.150 hours/ns, 30.359 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.719 | 32.719 | 32.719 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040458 | 0.040458 | 0.040458 | 0.0 | 0.12 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.14893 | 0.14893 | 0.14893 | 0.0 | 0.45 Other | | 0.03048 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118824.0 ave 118824 max 118824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118824 Ave neighs/atom = 59.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.949675103552, Press = -3.91374539546822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10455.801 -10455.801 -10525.652 -10525.652 270.33288 270.33288 28013.426 28013.426 767.55366 767.55366 25000 -10454.68 -10454.68 -10524.675 -10524.675 270.8884 270.8884 28055.898 28055.898 -1418.795 -1418.795 Loop time of 33.1882 on 1 procs for 1000 steps with 2000 atoms Performance: 2.603 ns/day, 9.219 hours/ns, 30.131 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.989 | 32.989 | 32.989 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060192 | 0.060192 | 0.060192 | 0.0 | 0.18 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.12858 | 0.12858 | 0.12858 | 0.0 | 0.39 Other | | 0.01057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3093.00 ave 3093 max 3093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118936.0 ave 118936 max 118936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118936 Ave neighs/atom = 59.468000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.969210301381, Press = -2.34436760802819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10454.68 -10454.68 -10524.675 -10524.675 270.8884 270.8884 28055.898 28055.898 -1418.795 -1418.795 26000 -10454.425 -10454.425 -10524.124 -10524.124 269.74127 269.74127 27983.95 27983.95 2543.3184 2543.3184 Loop time of 31.1724 on 1 procs for 1000 steps with 2000 atoms Performance: 2.772 ns/day, 8.659 hours/ns, 32.080 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.032 | 31.032 | 31.032 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 0.06 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.11011 | 0.11011 | 0.11011 | 0.0 | 0.35 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102.00 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118780.0 ave 118780 max 118780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118780 Ave neighs/atom = 59.390000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.894490997703, Press = -2.58566696947646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10454.425 -10454.425 -10524.124 -10524.124 269.74127 269.74127 27983.95 27983.95 2543.3184 2543.3184 27000 -10456.147 -10456.147 -10526.698 -10526.698 273.03895 273.03895 28074.16 28074.16 -2591.0755 -2591.0755 Loop time of 31.4555 on 1 procs for 1000 steps with 2000 atoms Performance: 2.747 ns/day, 8.738 hours/ns, 31.791 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.276 | 31.276 | 31.276 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020157 | 0.020157 | 0.020157 | 0.0 | 0.06 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.47 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131.00 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119034.0 ave 119034 max 119034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119034 Ave neighs/atom = 59.517000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.865812012914, Press = -3.5248781831565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10456.147 -10456.147 -10526.698 -10526.698 273.03895 273.03895 28074.16 28074.16 -2591.0755 -2591.0755 28000 -10454.206 -10454.206 -10526.746 -10526.746 280.73704 280.73704 28006.398 28006.398 1076.8672 1076.8672 Loop time of 30.8009 on 1 procs for 1000 steps with 2000 atoms Performance: 2.805 ns/day, 8.556 hours/ns, 32.467 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.681 | 30.681 | 30.681 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020289 | 0.020289 | 0.020289 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089004 | 0.089004 | 0.089004 | 0.0 | 0.29 Other | | 0.01056 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098.00 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118678.0 ave 118678 max 118678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118678 Ave neighs/atom = 59.339000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.908989713487, Press = -1.33351074683666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10454.206 -10454.206 -10526.746 -10526.746 280.73704 280.73704 28006.398 28006.398 1076.8672 1076.8672 29000 -10454.208 -10454.208 -10526.512 -10526.512 279.82256 279.82256 28032.917 28032.917 -330.96752 -330.96752 Loop time of 31.6303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.786 hours/ns, 31.615 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.445 | 31.445 | 31.445 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020603 | 0.020603 | 0.020603 | 0.0 | 0.07 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.15405 | 0.15405 | 0.15405 | 0.0 | 0.49 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160.00 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118940.0 ave 118940 max 118940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118940 Ave neighs/atom = 59.470000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.933158630287, Press = -2.92197647259522 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10454.208 -10454.208 -10526.512 -10526.512 279.82256 279.82256 28032.917 28032.917 -330.96752 -330.96752 30000 -10455.607 -10455.607 -10524.2 -10524.2 265.46282 265.46282 28024.419 28024.419 253.81104 253.81104 Loop time of 31.6224 on 1 procs for 1000 steps with 2000 atoms Performance: 2.732 ns/day, 8.784 hours/ns, 31.623 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.462 | 31.462 | 31.462 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020422 | 0.020422 | 0.020422 | 0.0 | 0.06 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.41 Other | | 0.01047 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122.00 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118826.0 ave 118826 max 118826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118826 Ave neighs/atom = 59.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.016516786353, Press = -1.7117506132069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10455.607 -10455.607 -10524.2 -10524.2 265.46282 265.46282 28024.419 28024.419 253.81104 253.81104 31000 -10456.209 -10456.209 -10526.207 -10526.207 270.90076 270.90076 28015.508 28015.508 572.60086 572.60086 Loop time of 32.9689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.621 ns/day, 9.158 hours/ns, 30.332 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.829 | 32.829 | 32.829 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020536 | 0.020536 | 0.020536 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.10868 | 0.10868 | 0.10868 | 0.0 | 0.33 Other | | 0.01077 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131.00 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118864.0 ave 118864 max 118864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118864 Ave neighs/atom = 59.432000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.061562205968, Press = -2.99361242132387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10456.209 -10456.209 -10526.207 -10526.207 270.90076 270.90076 28015.508 28015.508 572.60086 572.60086 32000 -10456.598 -10456.598 -10528.024 -10528.024 276.42637 276.42637 28054.097 28054.097 -1774.1048 -1774.1048 Loop time of 30.585 on 1 procs for 1000 steps with 2000 atoms Performance: 2.825 ns/day, 8.496 hours/ns, 32.696 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.436 | 30.436 | 30.436 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01996 | 0.01996 | 0.01996 | 0.0 | 0.07 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.39 Other | | 0.01053 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104.00 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876.0 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.137684288327, Press = -1.54677742169793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10456.598 -10456.598 -10528.024 -10528.024 276.42637 276.42637 28054.097 28054.097 -1774.1048 -1774.1048 33000 -10453.779 -10453.779 -10525.494 -10525.494 277.54406 277.54406 27986.931 27986.931 2270.7104 2270.7104 Loop time of 33.2798 on 1 procs for 1000 steps with 2000 atoms Performance: 2.596 ns/day, 9.244 hours/ns, 30.048 timesteps/s 64.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.089 | 33.089 | 33.089 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020356 | 0.020356 | 0.020356 | 0.0 | 0.06 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.15953 | 0.15953 | 0.15953 | 0.0 | 0.48 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097.00 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118682.0 ave 118682 max 118682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118682 Ave neighs/atom = 59.341000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.135980031353, Press = -2.29055949562293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10453.779 -10453.779 -10525.494 -10525.494 277.54406 277.54406 27986.931 27986.931 2270.7104 2270.7104 34000 -10456.093 -10456.093 -10525.53 -10525.53 268.73062 268.73062 28066.239 28066.239 -2154.3943 -2154.3943 Loop time of 32.9005 on 1 procs for 1000 steps with 2000 atoms Performance: 2.626 ns/day, 9.139 hours/ns, 30.395 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.727 | 32.727 | 32.727 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03451 | 0.03451 | 0.03451 | 0.0 | 0.10 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10809 | 0.10809 | 0.10809 | 0.0 | 0.33 Other | | 0.03051 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118904.0 ave 118904 max 118904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118904 Ave neighs/atom = 59.452000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.144253585494, Press = -2.43960290411476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10456.093 -10456.093 -10525.53 -10525.53 268.73062 268.73062 28066.239 28066.239 -2154.3943 -2154.3943 35000 -10453.945 -10453.945 -10525.138 -10525.138 275.52611 275.52611 27999.619 27999.619 1553.1093 1553.1093 Loop time of 30.7292 on 1 procs for 1000 steps with 2000 atoms Performance: 2.812 ns/day, 8.536 hours/ns, 32.542 timesteps/s 70.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.609 | 30.609 | 30.609 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020409 | 0.020409 | 0.020409 | 0.0 | 0.07 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088976 | 0.088976 | 0.088976 | 0.0 | 0.29 Other | | 0.01055 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115.00 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118738.0 ave 118738 max 118738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118738 Ave neighs/atom = 59.369000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.146466468069, Press = -1.10451523239666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10453.945 -10453.945 -10525.138 -10525.138 275.52611 275.52611 27999.619 27999.619 1553.1093 1553.1093 36000 -10455.135 -10455.135 -10524.495 -10524.495 268.42687 268.42687 28036.087 28036.087 -448.36932 -448.36932 Loop time of 32.6611 on 1 procs for 1000 steps with 2000 atoms Performance: 2.645 ns/day, 9.073 hours/ns, 30.617 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.5 | 32.5 | 32.5 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020495 | 0.020495 | 0.020495 | 0.0 | 0.06 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.12994 | 0.12994 | 0.12994 | 0.0 | 0.40 Other | | 0.01069 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132.00 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118970.0 ave 118970 max 118970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118970 Ave neighs/atom = 59.485000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.209032473272, Press = -2.55917621164147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10455.135 -10455.135 -10524.495 -10524.495 268.42687 268.42687 28036.087 28036.087 -448.36932 -448.36932 37000 -10458.1 -10458.1 -10528.205 -10528.205 271.31464 271.31464 28022.524 28022.524 -66.883069 -66.883069 Loop time of 30.6447 on 1 procs for 1000 steps with 2000 atoms Performance: 2.819 ns/day, 8.512 hours/ns, 32.632 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.475 | 30.475 | 30.475 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020367 | 0.020367 | 0.020367 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.139 | 0.139 | 0.139 | 0.0 | 0.45 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120.00 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876.0 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.144673434872, Press = -1.83983444241444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -10458.1 -10458.1 -10528.205 -10528.205 271.31464 271.31464 28022.524 28022.524 -66.883069 -66.883069 38000 -10454.63 -10454.63 -10525.266 -10525.266 273.36669 273.36669 28024.819 28024.819 238.10278 238.10278 Loop time of 28.1887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.065 ns/day, 7.830 hours/ns, 35.475 timesteps/s 75.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.03 | 28.03 | 28.03 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040281 | 0.040281 | 0.040281 | 0.0 | 0.14 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.10845 | 0.10845 | 0.10845 | 0.0 | 0.38 Other | | 0.01029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3114.00 ave 3114 max 3114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118804.0 ave 118804 max 118804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118804 Ave neighs/atom = 59.402000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090981900567, Press = -2.28672927755016 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -10454.63 -10454.63 -10525.266 -10525.266 273.36669 273.36669 28024.819 28024.819 238.10278 238.10278 39000 -10459.226 -10459.226 -10527.854 -10527.854 265.59691 265.59691 28033.609 28033.609 -586.16448 -586.16448 Loop time of 30.4994 on 1 procs for 1000 steps with 2000 atoms Performance: 2.833 ns/day, 8.472 hours/ns, 32.788 timesteps/s 70.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.338 | 30.338 | 30.338 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020269 | 0.020269 | 0.020269 | 0.0 | 0.07 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.13102 | 0.13102 | 0.13102 | 0.0 | 0.43 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118798.0 ave 118798 max 118798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118798 Ave neighs/atom = 59.399000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.036341494989, Press = -1.10217596133359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -10459.226 -10459.226 -10527.854 -10527.854 265.59691 265.59691 28033.609 28033.609 -586.16448 -586.16448 40000 -10456.421 -10456.421 -10526.818 -10526.818 272.44233 272.44233 27982.762 27982.762 2336.4033 2336.4033 Loop time of 29.9452 on 1 procs for 1000 steps with 2000 atoms Performance: 2.885 ns/day, 8.318 hours/ns, 33.394 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.786 | 29.786 | 29.786 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020322 | 0.020322 | 0.020322 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.12877 | 0.12877 | 0.12877 | 0.0 | 0.43 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112.00 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118784.0 ave 118784 max 118784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118784 Ave neighs/atom = 59.392000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.025159943594, Press = -2.56916123239859 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -10456.421 -10456.421 -10526.818 -10526.818 272.44233 272.44233 27982.762 27982.762 2336.4033 2336.4033 41000 -10458.103 -10458.103 -10526.526 -10526.526 264.80189 264.80189 28066.998 28066.998 -2428.3169 -2428.3169 Loop time of 27.8982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.097 ns/day, 7.749 hours/ns, 35.845 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.743 | 27.743 | 27.743 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020583 | 0.020583 | 0.020583 | 0.0 | 0.07 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.1246 | 0.1246 | 0.1246 | 0.0 | 0.45 Other | | 0.0104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159.00 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118966.0 ave 118966 max 118966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118966 Ave neighs/atom = 59.483000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.989936429544, Press = -1.60652573256764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -10458.103 -10458.103 -10526.526 -10526.526 264.80189 264.80189 28066.998 28066.998 -2428.3169 -2428.3169 42000 -10456.581 -10456.581 -10526.424 -10526.424 270.30247 270.30247 27998.062 27998.062 1446.3169 1446.3169 Loop time of 30.4219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.840 ns/day, 8.451 hours/ns, 32.871 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.262 | 30.262 | 30.262 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040574 | 0.040574 | 0.040574 | 0.0 | 0.13 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.10912 | 0.10912 | 0.10912 | 0.0 | 0.36 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118742.0 ave 118742 max 118742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118742 Ave neighs/atom = 59.371000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.000124726828, Press = -1.50189503356319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -10456.581 -10456.581 -10526.424 -10526.424 270.30247 270.30247 27998.062 27998.062 1446.3169 1446.3169 43000 -10455.298 -10455.298 -10526.307 -10526.307 274.81102 274.81102 28044.468 28044.468 -1078.804 -1078.804 Loop time of 29.0784 on 1 procs for 1000 steps with 2000 atoms Performance: 2.971 ns/day, 8.077 hours/ns, 34.390 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.877 | 28.877 | 28.877 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.17065 | 0.17065 | 0.17065 | 0.0 | 0.59 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135.00 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118922.0 ave 118922 max 118922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118922 Ave neighs/atom = 59.461000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.013233003296, Press = -2.13833091436021 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -10455.298 -10455.298 -10526.307 -10526.307 274.81102 274.81102 28044.468 28044.468 -1078.804 -1078.804 44000 -10456.738 -10456.738 -10524.454 -10524.454 262.06844 262.06844 28006.739 28006.739 1193.8195 1193.8195 Loop time of 30.5446 on 1 procs for 1000 steps with 2000 atoms Performance: 2.829 ns/day, 8.485 hours/ns, 32.739 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.35 | 30.35 | 30.35 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052898 | 0.052898 | 0.052898 | 0.0 | 0.17 Output | 6.58e-05 | 6.58e-05 | 6.58e-05 | 0.0 | 0.00 Modify | 0.13095 | 0.13095 | 0.13095 | 0.0 | 0.43 Other | | 0.01098 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102.00 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118814.0 ave 118814 max 118814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118814 Ave neighs/atom = 59.407000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.989236967337, Press = -1.1325348705173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -10456.738 -10456.738 -10524.454 -10524.454 262.06844 262.06844 28006.739 28006.739 1193.8195 1193.8195 45000 -10454.613 -10454.613 -10526.202 -10526.202 277.05596 277.05596 28029.292 28029.292 -14.616108 -14.616108 Loop time of 28.399 on 1 procs for 1000 steps with 2000 atoms Performance: 3.042 ns/day, 7.889 hours/ns, 35.213 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.199 | 28.199 | 28.199 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060312 | 0.060312 | 0.060312 | 0.0 | 0.21 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.12904 | 0.12904 | 0.12904 | 0.0 | 0.45 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097.00 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118924.0 ave 118924 max 118924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118924 Ave neighs/atom = 59.462000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.970554017477, Press = -2.06839760826436 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -10454.613 -10454.613 -10526.202 -10526.202 277.05596 277.05596 28029.292 28029.292 -14.616108 -14.616108 46000 -10457.8 -10457.8 -10528.457 -10528.457 273.44721 273.44721 28025.833 28025.833 -89.099193 -89.099193 Loop time of 27.3913 on 1 procs for 1000 steps with 2000 atoms Performance: 3.154 ns/day, 7.609 hours/ns, 36.508 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.232 | 27.232 | 27.232 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020211 | 0.020211 | 0.020211 | 0.0 | 0.07 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.40 Other | | 0.03058 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3106.00 ave 3106 max 3106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118870.0 ave 118870 max 118870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118870 Ave neighs/atom = 59.435000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.921701311626, Press = -1.44362301710274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -10457.8 -10457.8 -10528.457 -10528.457 273.44721 273.44721 28025.833 28025.833 -89.099193 -89.099193 47000 -10456.034 -10456.034 -10526.531 -10526.531 272.83205 272.83205 28018.859 28018.859 415.0258 415.0258 Loop time of 27.3158 on 1 procs for 1000 steps with 2000 atoms Performance: 3.163 ns/day, 7.588 hours/ns, 36.609 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.176 | 27.176 | 27.176 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040296 | 0.040296 | 0.040296 | 0.0 | 0.15 Output | 2.41e-05 | 2.41e-05 | 2.41e-05 | 0.0 | 0.00 Modify | 0.08901 | 0.08901 | 0.08901 | 0.0 | 0.33 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130.00 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118748.0 ave 118748 max 118748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118748 Ave neighs/atom = 59.374000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.938450620396, Press = -1.63600850536711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -10456.034 -10456.034 -10526.531 -10526.531 272.83205 272.83205 28018.859 28018.859 415.0258 415.0258 48000 -10457.089 -10457.089 -10526.967 -10526.967 270.43421 270.43421 28043.381 28043.381 -1023.7595 -1023.7595 Loop time of 27.0957 on 1 procs for 1000 steps with 2000 atoms Performance: 3.189 ns/day, 7.527 hours/ns, 36.906 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.937 | 26.937 | 26.937 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020135 | 0.020135 | 0.020135 | 0.0 | 0.07 Output | 2.69e-05 | 2.69e-05 | 2.69e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.47 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118.00 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118848.0 ave 118848 max 118848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118848 Ave neighs/atom = 59.424000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.968723898376, Press = -2.00310688735123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -10457.089 -10457.089 -10526.967 -10526.967 270.43421 270.43421 28043.381 28043.381 -1023.7595 -1023.7595 49000 -10457.82 -10457.82 -10526.569 -10526.569 266.06885 266.06885 28000.844 28000.844 1303.7598 1303.7598 Loop time of 28.1397 on 1 procs for 1000 steps with 2000 atoms Performance: 3.070 ns/day, 7.817 hours/ns, 35.537 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.998 | 27.998 | 27.998 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020488 | 0.020488 | 0.020488 | 0.0 | 0.07 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.11057 | 0.11057 | 0.11057 | 0.0 | 0.39 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3102.00 ave 3102 max 3102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118792.0 ave 118792 max 118792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118792 Ave neighs/atom = 59.396000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.988292896912, Press = -0.382724669720342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -10457.82 -10457.82 -10526.569 -10526.569 266.06885 266.06885 28000.844 28000.844 1303.7598 1303.7598 50000 -10453.638 -10453.638 -10524.175 -10524.175 272.98591 272.98591 28040.017 28040.017 -453.77017 -453.77017 Loop time of 27.9624 on 1 procs for 1000 steps with 2000 atoms Performance: 3.090 ns/day, 7.767 hours/ns, 35.762 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.811 | 27.811 | 27.811 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020296 | 0.020296 | 0.020296 | 0.0 | 0.07 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.12057 | 0.12057 | 0.12057 | 0.0 | 0.43 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107.00 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118930.0 ave 118930 max 118930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118930 Ave neighs/atom = 59.465000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.996773375611, Press = -3.01104096304984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -10453.638 -10453.638 -10524.175 -10524.175 272.98591 272.98591 28040.017 28040.017 -453.77017 -453.77017 51000 -10457.249 -10457.249 -10527.193 -10527.193 270.69113 270.69113 28039.803 28039.803 -777.21092 -777.21092 Loop time of 24.5155 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.791 timesteps/s 87.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.375 | 24.375 | 24.375 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040367 | 0.040367 | 0.040367 | 0.0 | 0.16 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090024 | 0.090024 | 0.090024 | 0.0 | 0.37 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122.00 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118894.0 ave 118894 max 118894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118894 Ave neighs/atom = 59.447000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.01126369705, Press = -0.552227563721384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -10457.249 -10457.249 -10527.193 -10527.193 270.69113 270.69113 28039.803 28039.803 -777.21092 -777.21092 52000 -10453.668 -10453.668 -10524.764 -10524.764 275.15038 275.15038 28014.788 28014.788 860.70476 860.70476 Loop time of 25.1859 on 1 procs for 1000 steps with 2000 atoms Performance: 3.430 ns/day, 6.996 hours/ns, 39.705 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.993 | 24.993 | 24.993 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06321 | 0.06321 | 0.06321 | 0.0 | 0.25 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.11885 | 0.11885 | 0.11885 | 0.0 | 0.47 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118796.0 ave 118796 max 118796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118796 Ave neighs/atom = 59.398000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.052725316298, Press = -1.76297261400279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -10453.668 -10453.668 -10524.764 -10524.764 275.15038 275.15038 28014.788 28014.788 860.70476 860.70476 53000 -10456.585 -10456.585 -10526.339 -10526.339 269.95746 269.95746 28039.826 28039.826 -687.64035 -687.64035 Loop time of 24.6583 on 1 procs for 1000 steps with 2000 atoms Performance: 3.504 ns/day, 6.850 hours/ns, 40.554 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.499 | 24.499 | 24.499 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020405 | 0.020405 | 0.020405 | 0.0 | 0.08 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.12863 | 0.12863 | 0.12863 | 0.0 | 0.52 Other | | 0.01031 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136.00 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118974.0 ave 118974 max 118974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118974 Ave neighs/atom = 59.487000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.065844824976, Press = -1.40470873229124 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -10456.585 -10456.585 -10526.339 -10526.339 269.95746 269.95746 28039.826 28039.826 -687.64035 -687.64035 54000 -10453.835 -10453.835 -10527.412 -10527.412 284.75075 284.75075 28012.152 28012.152 782.36998 782.36998 Loop time of 26.0968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.311 ns/day, 7.249 hours/ns, 38.319 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.955 | 25.955 | 25.955 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020649 | 0.020649 | 0.020649 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11029 | 0.11029 | 0.11029 | 0.0 | 0.42 Other | | 0.01089 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118854.0 ave 118854 max 118854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118854 Ave neighs/atom = 59.427000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.101851953946, Press = -1.40626365767711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -10453.835 -10453.835 -10527.412 -10527.412 284.75075 284.75075 28012.152 28012.152 782.36998 782.36998 55000 -10456.671 -10456.671 -10526.652 -10526.652 270.8333 270.8333 28050.396 28050.396 -1398.9554 -1398.9554 Loop time of 24.9181 on 1 procs for 1000 steps with 2000 atoms Performance: 3.467 ns/day, 6.922 hours/ns, 40.131 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.728 | 24.728 | 24.728 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019957 | 0.019957 | 0.019957 | 0.0 | 0.08 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.15938 | 0.15938 | 0.15938 | 0.0 | 0.64 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113.00 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118908.0 ave 118908 max 118908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118908 Ave neighs/atom = 59.454000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.123123325503, Press = -1.76202891882952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -10456.671 -10456.671 -10526.652 -10526.652 270.8333 270.8333 28050.396 28050.396 -1398.9554 -1398.9554 56000 -10452.456 -10452.456 -10522.599 -10522.599 271.4592 271.4592 28009.45 28009.45 1258.4027 1258.4027 Loop time of 25.8258 on 1 procs for 1000 steps with 2000 atoms Performance: 3.345 ns/day, 7.174 hours/ns, 38.721 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.704 | 25.704 | 25.704 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020372 | 0.020372 | 0.020372 | 0.0 | 0.08 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.089606 | 0.089606 | 0.089606 | 0.0 | 0.35 Other | | 0.01156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3092.00 ave 3092 max 3092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118864.0 ave 118864 max 118864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118864 Ave neighs/atom = 59.432000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.15689378563, Press = -0.704557865095897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -10452.456 -10452.456 -10522.599 -10522.599 271.4592 271.4592 28009.45 28009.45 1258.4027 1258.4027 57000 -10456.167 -10456.167 -10526.094 -10526.094 270.62409 270.62409 28035.868 28035.868 -557.12735 -557.12735 Loop time of 27.726 on 1 procs for 1000 steps with 2000 atoms Performance: 3.116 ns/day, 7.702 hours/ns, 36.067 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.594 | 27.594 | 27.594 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021073 | 0.021073 | 0.021073 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.099472 | 0.099472 | 0.099472 | 0.0 | 0.36 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115.00 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118940.0 ave 118940 max 118940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118940 Ave neighs/atom = 59.470000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.172155473871, Press = -2.1380287249978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -10456.167 -10456.167 -10526.094 -10526.094 270.62409 270.62409 28035.868 28035.868 -557.12735 -557.12735 58000 -10454.795 -10454.795 -10523.041 -10523.041 264.12124 264.12124 28031.095 28031.095 -3.0684683 -3.0684683 Loop time of 27.5715 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.659 hours/ns, 36.269 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.419 | 27.419 | 27.419 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020492 | 0.020492 | 0.020492 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.12093 | 0.12093 | 0.12093 | 0.0 | 0.44 Other | | 0.01057 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3094.00 ave 3094 max 3094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118902.0 ave 118902 max 118902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118902 Ave neighs/atom = 59.451000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.219728879567, Press = -0.424174024963013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -10454.795 -10454.795 -10523.041 -10523.041 264.12124 264.12124 28031.095 28031.095 -3.0684683 -3.0684683 59000 -10455.762 -10455.762 -10525.109 -10525.109 268.38268 268.38268 27997.662 27997.662 1574.4229 1574.4229 Loop time of 25.9246 on 1 procs for 1000 steps with 2000 atoms Performance: 3.333 ns/day, 7.201 hours/ns, 38.573 timesteps/s 84.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.763 | 25.763 | 25.763 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040691 | 0.040691 | 0.040691 | 0.0 | 0.16 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.10986 | 0.10986 | 0.10986 | 0.0 | 0.42 Other | | 0.01067 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136.00 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118830.0 ave 118830 max 118830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118830 Ave neighs/atom = 59.415000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.246150434054, Press = -2.46373723091075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -10455.762 -10455.762 -10525.109 -10525.109 268.38268 268.38268 27997.662 27997.662 1574.4229 1574.4229 60000 -10454.675 -10454.675 -10525.994 -10525.994 276.01283 276.01283 28072.34 28072.34 -2459.8153 -2459.8153 Loop time of 26.717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.234 ns/day, 7.421 hours/ns, 37.429 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.576 | 26.576 | 26.576 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020657 | 0.020657 | 0.020657 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.10963 | 0.10963 | 0.10963 | 0.0 | 0.41 Other | | 0.01068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147.00 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118928.0 ave 118928 max 118928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118928 Ave neighs/atom = 59.464000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.270664573192, Press = -0.628637261938083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -10454.675 -10454.675 -10525.994 -10525.994 276.01283 276.01283 28072.34 28072.34 -2459.8153 -2459.8153 61000 -10454.248 -10454.248 -10525.794 -10525.794 276.89092 276.89092 28001.427 28001.427 1416.1559 1416.1559 Loop time of 25.6308 on 1 procs for 1000 steps with 2000 atoms Performance: 3.371 ns/day, 7.120 hours/ns, 39.016 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.496 | 25.496 | 25.496 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.029329 | 0.029329 | 0.029329 | 0.0 | 0.11 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089524 | 0.089524 | 0.089524 | 0.0 | 0.35 Other | | 0.01587 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3103.00 ave 3103 max 3103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118712.0 ave 118712 max 118712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118712 Ave neighs/atom = 59.356000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.265648189137, Press = -1.30877768135575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -10454.248 -10454.248 -10525.794 -10525.794 276.89092 276.89092 28001.427 28001.427 1416.1559 1416.1559 62000 -10455.785 -10455.785 -10526.657 -10526.657 274.28124 274.28124 28048.635 28048.635 -1247.9514 -1247.9514 Loop time of 26.2349 on 1 procs for 1000 steps with 2000 atoms Performance: 3.293 ns/day, 7.287 hours/ns, 38.117 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.087 | 26.087 | 26.087 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040318 | 0.040318 | 0.040318 | 0.0 | 0.15 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.096721 | 0.096721 | 0.096721 | 0.0 | 0.37 Other | | 0.01067 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126.00 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876.0 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.258852115015, Press = -1.37228287039329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -10455.785 -10455.785 -10526.657 -10526.657 274.28124 274.28124 28048.635 28048.635 -1247.9514 -1247.9514 63000 -10453.207 -10453.207 -10525.313 -10525.313 279.05988 279.05988 28008.545 28008.545 1109.5078 1109.5078 Loop time of 25.2825 on 1 procs for 1000 steps with 2000 atoms Performance: 3.417 ns/day, 7.023 hours/ns, 39.553 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.127 | 25.127 | 25.127 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020611 | 0.020611 | 0.020611 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12458 | 0.12458 | 0.12458 | 0.0 | 0.49 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118774.0 ave 118774 max 118774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118774 Ave neighs/atom = 59.387000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.255870839226, Press = -0.845952529516932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -10453.207 -10453.207 -10525.313 -10525.313 279.05988 279.05988 28008.545 28008.545 1109.5078 1109.5078 64000 -10456.494 -10456.494 -10525.569 -10525.569 267.32535 267.32535 28034.487 28034.487 -604.26778 -604.26778 Loop time of 24.8789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.473 ns/day, 6.911 hours/ns, 40.195 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.758 | 24.758 | 24.758 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020903 | 0.020903 | 0.020903 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089315 | 0.089315 | 0.089315 | 0.0 | 0.36 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3170.00 ave 3170 max 3170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118962.0 ave 118962 max 118962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118962 Ave neighs/atom = 59.481000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.272077476498, Press = -1.92769716873724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -10456.494 -10456.494 -10525.569 -10525.569 267.32535 267.32535 28034.487 28034.487 -604.26778 -604.26778 65000 -10453.515 -10453.515 -10525.697 -10525.697 279.35455 279.35455 28034.162 28034.162 -386.30317 -386.30317 Loop time of 24.3778 on 1 procs for 1000 steps with 2000 atoms Performance: 3.544 ns/day, 6.772 hours/ns, 41.021 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.237 | 24.237 | 24.237 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020549 | 0.020549 | 0.020549 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.10921 | 0.10921 | 0.10921 | 0.0 | 0.45 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118892.0 ave 118892 max 118892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118892 Ave neighs/atom = 59.446000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.293918447651, Press = 0.337585512332201 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -10453.515 -10453.515 -10525.697 -10525.697 279.35455 279.35455 28034.162 28034.162 -386.30317 -386.30317 66000 -10457.845 -10457.845 -10529.402 -10529.402 276.93363 276.93363 28004.589 28004.589 905.01226 905.01226 Loop time of 26.448 on 1 procs for 1000 steps with 2000 atoms Performance: 3.267 ns/day, 7.347 hours/ns, 37.810 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.294 | 26.294 | 26.294 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020372 | 0.020372 | 0.020372 | 0.0 | 0.08 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.12327 | 0.12327 | 0.12327 | 0.0 | 0.47 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116.00 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118846.0 ave 118846 max 118846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118846 Ave neighs/atom = 59.423000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.278000167059, Press = -2.10533125438899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -10457.845 -10457.845 -10529.402 -10529.402 276.93363 276.93363 28004.589 28004.589 905.01226 905.01226 67000 -10455.428 -10455.428 -10525.184 -10525.184 269.96126 269.96126 28044.839 28044.839 -969.14259 -969.14259 Loop time of 24.4803 on 1 procs for 1000 steps with 2000 atoms Performance: 3.529 ns/day, 6.800 hours/ns, 40.849 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.339 | 24.339 | 24.339 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020399 | 0.020399 | 0.020399 | 0.0 | 0.08 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.11085 | 0.11085 | 0.11085 | 0.0 | 0.45 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130.00 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118830.0 ave 118830 max 118830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118830 Ave neighs/atom = 59.415000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.260658999822, Press = -0.851060781049174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -10455.428 -10455.428 -10525.184 -10525.184 269.96126 269.96126 28044.839 28044.839 -969.14259 -969.14259 68000 -10455.415 -10455.415 -10526.02 -10526.02 273.24702 273.24702 27998.245 27998.245 1510.5221 1510.5221 Loop time of 25.0052 on 1 procs for 1000 steps with 2000 atoms Performance: 3.455 ns/day, 6.946 hours/ns, 39.992 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.885 | 24.885 | 24.885 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020316 | 0.020316 | 0.020316 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089365 | 0.089365 | 0.089365 | 0.0 | 0.36 Other | | 0.01054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125.00 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118840.0 ave 118840 max 118840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118840 Ave neighs/atom = 59.420000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.215186052996, Press = -1.14464809066472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -10455.415 -10455.415 -10526.02 -10526.02 273.24702 273.24702 27998.245 27998.245 1510.5221 1510.5221 69000 -10457.528 -10457.528 -10527.729 -10527.729 271.68178 271.68178 28047.588 28047.588 -1180.9866 -1180.9866 Loop time of 25.6044 on 1 procs for 1000 steps with 2000 atoms Performance: 3.374 ns/day, 7.112 hours/ns, 39.056 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.479 | 25.479 | 25.479 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 0.10 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.088594 | 0.088594 | 0.088594 | 0.0 | 0.35 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116.00 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118872.0 ave 118872 max 118872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118872 Ave neighs/atom = 59.436000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.210197119733, Press = -1.17296750917392 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -10457.528 -10457.528 -10527.729 -10527.729 271.68178 271.68178 28047.588 28047.588 -1180.9866 -1180.9866 70000 -10450.314 -10450.314 -10523.073 -10523.073 281.58655 281.58655 28006.754 28006.754 1449.6079 1449.6079 Loop time of 26.2143 on 1 procs for 1000 steps with 2000 atoms Performance: 3.296 ns/day, 7.282 hours/ns, 38.147 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.075 | 26.075 | 26.075 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040453 | 0.040453 | 0.040453 | 0.0 | 0.15 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.08858 | 0.08858 | 0.08858 | 0.0 | 0.34 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118798.0 ave 118798 max 118798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118798 Ave neighs/atom = 59.399000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.228510721656, Press = -0.781625667635303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -10450.314 -10450.314 -10523.073 -10523.073 281.58655 281.58655 28006.754 28006.754 1449.6079 1449.6079 71000 -10456.767 -10456.767 -10527.359 -10527.359 273.19746 273.19746 28061.015 28061.015 -2135.1457 -2135.1457 Loop time of 25.3022 on 1 procs for 1000 steps with 2000 atoms Performance: 3.415 ns/day, 7.028 hours/ns, 39.522 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.162 | 25.162 | 25.162 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020496 | 0.020496 | 0.020496 | 0.0 | 0.08 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.10942 | 0.10942 | 0.10942 | 0.0 | 0.43 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990.0 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.247045210372, Press = -2.04157063192763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -10456.767 -10456.767 -10527.359 -10527.359 273.19746 273.19746 28061.015 28061.015 -2135.1457 -2135.1457 72000 -10453.918 -10453.918 -10525.776 -10525.776 278.0985 278.0985 28008.766 28008.766 984.76346 984.76346 Loop time of 23.2356 on 1 procs for 1000 steps with 2000 atoms Performance: 3.718 ns/day, 6.454 hours/ns, 43.037 timesteps/s 92.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.096 | 23.096 | 23.096 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020029 | 0.020029 | 0.020029 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.1088 | 0.1088 | 0.1088 | 0.0 | 0.47 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3096.00 ave 3096 max 3096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118782.0 ave 118782 max 118782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118782 Ave neighs/atom = 59.391000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.26609032419, Press = 0.6605253704528 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -10453.918 -10453.918 -10525.776 -10525.776 278.0985 278.0985 28008.766 28008.766 984.76346 984.76346 73000 -10456.841 -10456.841 -10525.254 -10525.254 264.76559 264.76559 28023.847 28023.847 124.6531 124.6531 Loop time of 22.5996 on 1 procs for 1000 steps with 2000 atoms Performance: 3.823 ns/day, 6.278 hours/ns, 44.249 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.48 | 22.48 | 22.48 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020441 | 0.020441 | 0.020441 | 0.0 | 0.09 Output | 2.37e-05 | 2.37e-05 | 2.37e-05 | 0.0 | 0.00 Modify | 0.088825 | 0.088825 | 0.088825 | 0.0 | 0.39 Other | | 0.01045 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3140.00 ave 3140 max 3140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118956.0 ave 118956 max 118956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118956 Ave neighs/atom = 59.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.266446291178, Press = -1.43290294511628 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -10456.841 -10456.841 -10525.254 -10525.254 264.76559 264.76559 28023.847 28023.847 124.6531 124.6531 74000 -10452.59 -10452.59 -10525.952 -10525.952 283.91807 283.91807 28047.617 28047.617 -1102.6904 -1102.6904 Loop time of 23.8634 on 1 procs for 1000 steps with 2000 atoms Performance: 3.621 ns/day, 6.629 hours/ns, 41.905 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.744 | 23.744 | 23.744 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020207 | 0.020207 | 0.020207 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088811 | 0.088811 | 0.088811 | 0.0 | 0.37 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122.00 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920.0 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.292296336727, Press = -0.709114557121577 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -10452.59 -10452.59 -10525.952 -10525.952 283.91807 283.91807 28047.617 28047.617 -1102.6904 -1102.6904 75000 -10455.739 -10455.739 -10527.971 -10527.971 279.54619 279.54619 27997.596 27997.596 1539.1399 1539.1399 Loop time of 24.5175 on 1 procs for 1000 steps with 2000 atoms Performance: 3.524 ns/day, 6.810 hours/ns, 40.787 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.348 | 24.348 | 24.348 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020458 | 0.020458 | 0.020458 | 0.0 | 0.08 Output | 3.47e-05 | 3.47e-05 | 3.47e-05 | 0.0 | 0.00 Modify | 0.11896 | 0.11896 | 0.11896 | 0.0 | 0.49 Other | | 0.03048 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118758.0 ave 118758 max 118758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118758 Ave neighs/atom = 59.379000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.290439775101, Press = -0.902864616596537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -10455.739 -10455.739 -10527.971 -10527.971 279.54619 279.54619 27997.596 27997.596 1539.1399 1539.1399 76000 -10454.081 -10454.081 -10524.136 -10524.136 271.12171 271.12171 28074.358 28074.358 -2349.4592 -2349.4592 Loop time of 22.7561 on 1 procs for 1000 steps with 2000 atoms Performance: 3.797 ns/day, 6.321 hours/ns, 43.944 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.635 | 22.635 | 22.635 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020513 | 0.020513 | 0.020513 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090181 | 0.090181 | 0.090181 | 0.0 | 0.40 Other | | 0.01052 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132.00 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118840.0 ave 118840 max 118840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118840 Ave neighs/atom = 59.420000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.262482274077, Press = -1.10344835198453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -10454.081 -10454.081 -10524.136 -10524.136 271.12171 271.12171 28074.358 28074.358 -2349.4592 -2349.4592 77000 -10457.256 -10457.256 -10528.618 -10528.618 276.17792 276.17792 27973.164 27973.164 2825.6096 2825.6096 Loop time of 23.1578 on 1 procs for 1000 steps with 2000 atoms Performance: 3.731 ns/day, 6.433 hours/ns, 43.182 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.037 | 23.037 | 23.037 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02024 | 0.02024 | 0.02024 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089486 | 0.089486 | 0.089486 | 0.0 | 0.39 Other | | 0.0107 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3110.00 ave 3110 max 3110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118796.0 ave 118796 max 118796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118796 Ave neighs/atom = 59.398000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.263101829125, Press = -0.377333780930518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -10457.256 -10457.256 -10528.618 -10528.618 276.17792 276.17792 27973.164 27973.164 2825.6096 2825.6096 78000 -10453.924 -10453.924 -10524.642 -10524.642 273.6878 273.6878 28049.127 28049.127 -895.69872 -895.69872 Loop time of 22.6499 on 1 procs for 1000 steps with 2000 atoms Performance: 3.815 ns/day, 6.292 hours/ns, 44.150 timesteps/s 94.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.53 | 22.53 | 22.53 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020182 | 0.020182 | 0.020182 | 0.0 | 0.09 Output | 2.39e-05 | 2.39e-05 | 2.39e-05 | 0.0 | 0.00 Modify | 0.088933 | 0.088933 | 0.088933 | 0.0 | 0.39 Other | | 0.01039 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3109.00 ave 3109 max 3109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118978.0 ave 118978 max 118978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118978 Ave neighs/atom = 59.489000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.226031503885, Press = -1.45456128411664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -10453.924 -10453.924 -10524.642 -10524.642 273.6878 273.6878 28049.127 28049.127 -895.69872 -895.69872 79000 -10457.134 -10457.134 -10527.339 -10527.339 271.69834 271.69834 28022.841 28022.841 169.75779 169.75779 Loop time of 21.3496 on 1 procs for 1000 steps with 2000 atoms Performance: 4.047 ns/day, 5.930 hours/ns, 46.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.23 | 21.23 | 21.23 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020127 | 0.020127 | 0.020127 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088572 | 0.088572 | 0.088572 | 0.0 | 0.41 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3089.00 ave 3089 max 3089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118870.0 ave 118870 max 118870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118870 Ave neighs/atom = 59.435000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.231439588854, Press = -0.529168666395135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -10457.134 -10457.134 -10527.339 -10527.339 271.69834 271.69834 28022.841 28022.841 169.75779 169.75779 80000 -10451.625 -10451.625 -10525.314 -10525.314 285.18311 285.18311 28025.103 28025.103 261.35956 261.35956 Loop time of 21.537 on 1 procs for 1000 steps with 2000 atoms Performance: 4.012 ns/day, 5.982 hours/ns, 46.432 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.417 | 21.417 | 21.417 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020706 | 0.020706 | 0.020706 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.088816 | 0.088816 | 0.088816 | 0.0 | 0.41 Other | | 0.01047 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3158.00 ave 3158 max 3158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118830.0 ave 118830 max 118830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118830 Ave neighs/atom = 59.415000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.257846983439, Press = -1.06956048277265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -10451.625 -10451.625 -10525.314 -10525.314 285.18311 285.18311 28025.103 28025.103 261.35956 261.35956 81000 -10456.072 -10456.072 -10526.729 -10526.729 273.45069 273.45069 28042.895 28042.895 -869.5649 -869.5649 Loop time of 21.5948 on 1 procs for 1000 steps with 2000 atoms Performance: 4.001 ns/day, 5.999 hours/ns, 46.308 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.475 | 21.475 | 21.475 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020465 | 0.020465 | 0.020465 | 0.0 | 0.09 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.089245 | 0.089245 | 0.089245 | 0.0 | 0.41 Other | | 0.01038 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127.00 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118860.0 ave 118860 max 118860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118860 Ave neighs/atom = 59.430000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.275970556333, Press = -0.722720008227351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -10456.072 -10456.072 -10526.729 -10526.729 273.45069 273.45069 28042.895 28042.895 -869.5649 -869.5649 82000 -10451.64 -10451.64 -10524.74 -10524.74 282.90614 282.90614 27998.613 27998.613 1800.7402 1800.7402 Loop time of 21.5295 on 1 procs for 1000 steps with 2000 atoms Performance: 4.013 ns/day, 5.980 hours/ns, 46.448 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.409 | 21.409 | 21.409 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020352 | 0.020352 | 0.020352 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089366 | 0.089366 | 0.089366 | 0.0 | 0.42 Other | | 0.01044 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129.00 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118804.0 ave 118804 max 118804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118804 Ave neighs/atom = 59.402000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.298208857691, Press = -0.901749394708155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -10451.64 -10451.64 -10524.74 -10524.74 282.90614 282.90614 27998.613 27998.613 1800.7402 1800.7402 83000 -10455.579 -10455.579 -10526.529 -10526.529 274.58487 274.58487 28083.35 28083.35 -2984.0174 -2984.0174 Loop time of 21.505 on 1 procs for 1000 steps with 2000 atoms Performance: 4.018 ns/day, 5.974 hours/ns, 46.501 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.387 | 21.387 | 21.387 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019924 | 0.019924 | 0.019924 | 0.0 | 0.09 Output | 6.72e-05 | 6.72e-05 | 6.72e-05 | 0.0 | 0.00 Modify | 0.088094 | 0.088094 | 0.088094 | 0.0 | 0.41 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120.00 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118948.0 ave 118948 max 118948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118948 Ave neighs/atom = 59.474000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.303750724005, Press = -1.05589502845137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -10455.579 -10455.579 -10526.529 -10526.529 274.58487 274.58487 28083.35 28083.35 -2984.0174 -2984.0174 84000 -10452.872 -10452.872 -10524.491 -10524.491 277.1707 277.1707 27993.256 27993.256 2080.387 2080.387 Loop time of 21.6735 on 1 procs for 1000 steps with 2000 atoms Performance: 3.986 ns/day, 6.020 hours/ns, 46.139 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.554 | 21.554 | 21.554 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01988 | 0.01988 | 0.01988 | 0.0 | 0.09 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088729 | 0.088729 | 0.088729 | 0.0 | 0.41 Other | | 0.01034 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111.00 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118628.0 ave 118628 max 118628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118628 Ave neighs/atom = 59.314000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.324652491522, Press = -0.357217527750921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -10452.872 -10452.872 -10524.491 -10524.491 277.1707 277.1707 27993.256 27993.256 2080.387 2080.387 85000 -10456.71 -10456.71 -10527.086 -10527.086 272.36336 272.36336 28047.656 28047.656 -1218.5425 -1218.5425 Loop time of 21.6968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.577 | 21.577 | 21.577 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020351 | 0.020351 | 0.020351 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.08894 | 0.08894 | 0.08894 | 0.0 | 0.41 Other | | 0.0104 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119030.0 ave 119030 max 119030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119030 Ave neighs/atom = 59.515000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.336400881679, Press = -1.24873033294916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -10456.71 -10456.71 -10527.086 -10527.086 272.36336 272.36336 28047.656 28047.656 -1218.5425 -1218.5425 86000 -10453.546 -10453.546 -10524.518 -10524.518 274.66889 274.66889 28019.185 28019.185 550.91357 550.91357 Loop time of 21.5874 on 1 procs for 1000 steps with 2000 atoms Performance: 4.002 ns/day, 5.997 hours/ns, 46.323 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.468 | 21.468 | 21.468 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088594 | 0.088594 | 0.088594 | 0.0 | 0.41 Other | | 0.01052 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118.00 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118844.0 ave 118844 max 118844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118844 Ave neighs/atom = 59.422000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.365543022463, Press = -0.497870148054684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -10453.546 -10453.546 -10524.518 -10524.518 274.66889 274.66889 28019.185 28019.185 550.91357 550.91357 87000 -10454.192 -10454.192 -10524.489 -10524.489 272.05828 272.05828 28028.487 28028.487 14.126731 14.126731 Loop time of 21.666 on 1 procs for 1000 steps with 2000 atoms Performance: 3.988 ns/day, 6.018 hours/ns, 46.155 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.547 | 21.547 | 21.547 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019952 | 0.019952 | 0.019952 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.088733 | 0.088733 | 0.088733 | 0.0 | 0.41 Other | | 0.01037 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3107.00 ave 3107 max 3107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118888.0 ave 118888 max 118888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118888 Ave neighs/atom = 59.444000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.362630662298, Press = -1.00556722139733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -10454.192 -10454.192 -10524.489 -10524.489 272.05828 272.05828 28028.487 28028.487 14.126731 14.126731 88000 -10457.571 -10457.571 -10524.76 -10524.76 260.02964 260.02964 28022.857 28022.857 200.32729 200.32729 Loop time of 21.6465 on 1 procs for 1000 steps with 2000 atoms Performance: 3.991 ns/day, 6.013 hours/ns, 46.197 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.527 | 21.527 | 21.527 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02013 | 0.02013 | 0.02013 | 0.0 | 0.09 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088503 | 0.088503 | 0.088503 | 0.0 | 0.41 Other | | 0.01041 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118868.0 ave 118868 max 118868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118868 Ave neighs/atom = 59.434000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.346989514808, Press = -0.746101873230206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -10457.571 -10457.571 -10524.76 -10524.76 260.02964 260.02964 28022.857 28022.857 200.32729 200.32729 89000 -10455.109 -10455.109 -10525.45 -10525.45 272.22752 272.22752 28022.128 28022.128 143.57101 143.57101 Loop time of 21.671 on 1 procs for 1000 steps with 2000 atoms Performance: 3.987 ns/day, 6.020 hours/ns, 46.145 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.552 | 21.552 | 21.552 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019971 | 0.019971 | 0.019971 | 0.0 | 0.09 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.088771 | 0.088771 | 0.088771 | 0.0 | 0.41 Other | | 0.0106 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124.00 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950.0 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.323186510336, Press = -0.813967788034661 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -10455.109 -10455.109 -10525.45 -10525.45 272.22752 272.22752 28022.128 28022.128 143.57101 143.57101 90000 -10455.863 -10455.863 -10525.59 -10525.59 269.85208 269.85208 28027.119 28027.119 -61.652761 -61.652761 Loop time of 21.5898 on 1 procs for 1000 steps with 2000 atoms Performance: 4.002 ns/day, 5.997 hours/ns, 46.318 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.471 | 21.471 | 21.471 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019916 | 0.019916 | 0.019916 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.088479 | 0.088479 | 0.088479 | 0.0 | 0.41 Other | | 0.01051 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120.00 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118976.0 ave 118976 max 118976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118976 Ave neighs/atom = 59.488000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.313175047169, Press = -0.898252984699204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -10455.863 -10455.863 -10525.59 -10525.59 269.85208 269.85208 28027.119 28027.119 -61.652761 -61.652761 91000 -10453.756 -10453.756 -10527.059 -10527.059 283.68934 283.68934 28021.798 28021.798 36.942085 36.942085 Loop time of 21.4571 on 1 procs for 1000 steps with 2000 atoms Performance: 4.027 ns/day, 5.960 hours/ns, 46.605 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.339 | 21.339 | 21.339 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019673 | 0.019673 | 0.019673 | 0.0 | 0.09 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.088294 | 0.088294 | 0.088294 | 0.0 | 0.41 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098.00 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118866.0 ave 118866 max 118866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118866 Ave neighs/atom = 59.433000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.322675995253, Press = -0.537613317446425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -10453.756 -10453.756 -10527.059 -10527.059 283.68934 283.68934 28021.798 28021.798 36.942085 36.942085 92000 -10451.589 -10451.589 -10523.104 -10523.104 276.77056 276.77056 28028.28 28028.28 80.525441 80.525441 Loop time of 21.6109 on 1 procs for 1000 steps with 2000 atoms Performance: 3.998 ns/day, 6.003 hours/ns, 46.273 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.492 | 21.492 | 21.492 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019762 | 0.019762 | 0.019762 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088554 | 0.088554 | 0.088554 | 0.0 | 0.41 Other | | 0.01049 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3097.00 ave 3097 max 3097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118900.0 ave 118900 max 118900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118900 Ave neighs/atom = 59.450000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.319727374331, Press = -1.33034376348931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -10451.589 -10451.589 -10523.104 -10523.104 276.77056 276.77056 28028.28 28028.28 80.525441 80.525441 93000 -10457.089 -10457.089 -10525.783 -10525.783 265.8548 265.8548 28048.747 28048.747 -1416.2199 -1416.2199 Loop time of 21.3592 on 1 procs for 1000 steps with 2000 atoms Performance: 4.045 ns/day, 5.933 hours/ns, 46.818 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.241 | 21.241 | 21.241 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019913 | 0.019913 | 0.019913 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.087888 | 0.087888 | 0.087888 | 0.0 | 0.41 Other | | 0.01027 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121.00 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938.0 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.337918957857, Press = -0.295594446153735 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -10457.089 -10457.089 -10525.783 -10525.783 265.8548 265.8548 28048.747 28048.747 -1416.2199 -1416.2199 94000 -10457.936 -10457.936 -10529.261 -10529.261 276.03289 276.03289 27986.942 27986.942 1803.8885 1803.8885 Loop time of 21.0528 on 1 procs for 1000 steps with 2000 atoms Performance: 4.104 ns/day, 5.848 hours/ns, 47.500 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.935 | 20.935 | 20.935 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019601 | 0.019601 | 0.019601 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.087592 | 0.087592 | 0.087592 | 0.0 | 0.42 Other | | 0.01023 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120.00 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118850.0 ave 118850 max 118850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118850 Ave neighs/atom = 59.425000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.332656416173, Press = -1.23943521278798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -10457.936 -10457.936 -10529.261 -10529.261 276.03289 276.03289 27986.942 27986.942 1803.8885 1803.8885 95000 -10455.759 -10455.759 -10526.999 -10526.999 275.70798 275.70798 28069.705 28069.705 -2475.6936 -2475.6936 Loop time of 21.2855 on 1 procs for 1000 steps with 2000 atoms Performance: 4.059 ns/day, 5.913 hours/ns, 46.980 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.168 | 21.168 | 21.168 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019631 | 0.019631 | 0.019631 | 0.0 | 0.09 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.087422 | 0.087422 | 0.087422 | 0.0 | 0.41 Other | | 0.01028 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3117.00 ave 3117 max 3117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118920.0 ave 118920 max 118920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118920 Ave neighs/atom = 59.460000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.300342853736, Press = -0.710653191582573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -10455.759 -10455.759 -10526.999 -10526.999 275.70798 275.70798 28069.705 28069.705 -2475.6936 -2475.6936 96000 -10455.733 -10455.733 -10523.584 -10523.584 262.59238 262.59238 28002.541 28002.541 1519.5966 1519.5966 Loop time of 20.5381 on 1 procs for 1000 steps with 2000 atoms Performance: 4.207 ns/day, 5.705 hours/ns, 48.690 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.422 | 20.422 | 20.422 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019465 | 0.019465 | 0.019465 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.086546 | 0.086546 | 0.086546 | 0.0 | 0.42 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118826.0 ave 118826 max 118826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118826 Ave neighs/atom = 59.413000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.30313229441, Press = -0.619843691128054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -10455.733 -10455.733 -10523.584 -10523.584 262.59238 262.59238 28002.541 28002.541 1519.5966 1519.5966 97000 -10451.321 -10451.321 -10524.51 -10524.51 283.24924 283.24924 28045.02 28045.02 -810.8072 -810.8072 Loop time of 20.4929 on 1 procs for 1000 steps with 2000 atoms Performance: 4.216 ns/day, 5.692 hours/ns, 48.797 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.377 | 20.377 | 20.377 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01935 | 0.01935 | 0.01935 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.08649 | 0.08649 | 0.08649 | 0.0 | 0.42 Other | | 0.01013 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130.00 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118960.0 ave 118960 max 118960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118960 Ave neighs/atom = 59.480000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.315649914256, Press = -0.926456863423997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -10451.321 -10451.321 -10524.51 -10524.51 283.24924 283.24924 28045.02 28045.02 -810.8072 -810.8072 98000 -10457.015 -10457.015 -10527.998 -10527.998 274.71114 274.71114 28017.516 28017.516 225.51858 225.51858 Loop time of 20.8547 on 1 procs for 1000 steps with 2000 atoms Performance: 4.143 ns/day, 5.793 hours/ns, 47.951 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.737 | 20.737 | 20.737 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019401 | 0.019401 | 0.019401 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.087787 | 0.087787 | 0.087787 | 0.0 | 0.42 Other | | 0.01023 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116.00 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118892.0 ave 118892 max 118892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118892 Ave neighs/atom = 59.446000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.330084461846, Press = -0.561090514544224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -10457.015 -10457.015 -10527.998 -10527.998 274.71114 274.71114 28017.516 28017.516 225.51858 225.51858 99000 -10454.208 -10454.208 -10524.488 -10524.488 271.99108 271.99108 28031.485 28031.485 -154.46087 -154.46087 Loop time of 20.9414 on 1 procs for 1000 steps with 2000 atoms Performance: 4.126 ns/day, 5.817 hours/ns, 47.752 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.824 | 20.824 | 20.824 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019739 | 0.019739 | 0.019739 | 0.0 | 0.09 Output | 3.35e-05 | 3.35e-05 | 3.35e-05 | 0.0 | 0.00 Modify | 0.087714 | 0.087714 | 0.087714 | 0.0 | 0.42 Other | | 0.01031 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118866.0 ave 118866 max 118866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118866 Ave neighs/atom = 59.433000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.347731080932, Press = -1.34137958323294 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -10454.208 -10454.208 -10524.488 -10524.488 271.99108 271.99108 28031.485 28031.485 -154.46087 -154.46087 100000 -10456.506 -10456.506 -10526.721 -10526.721 271.73945 271.73945 28041.723 28041.723 -1020.9351 -1020.9351 Loop time of 20.8183 on 1 procs for 1000 steps with 2000 atoms Performance: 4.150 ns/day, 5.783 hours/ns, 48.035 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.701 | 20.701 | 20.701 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019437 | 0.019437 | 0.019437 | 0.0 | 0.09 Output | 2.51e-05 | 2.51e-05 | 2.51e-05 | 0.0 | 0.00 Modify | 0.087644 | 0.087644 | 0.087644 | 0.0 | 0.42 Other | | 0.01026 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3115.00 ave 3115 max 3115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118882.0 ave 118882 max 118882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118882 Ave neighs/atom = 59.441000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.355373030059, Press = 0.0605863834678391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -10456.506 -10456.506 -10526.721 -10526.721 271.73945 271.73945 28041.723 28041.723 -1020.9351 -1020.9351 101000 -10454.734 -10454.734 -10526.696 -10526.696 278.50033 278.50033 28002.214 28002.214 1161.9004 1161.9004 Loop time of 20.6292 on 1 procs for 1000 steps with 2000 atoms Performance: 4.188 ns/day, 5.730 hours/ns, 48.475 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.512 | 20.512 | 20.512 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019719 | 0.019719 | 0.019719 | 0.0 | 0.10 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.087073 | 0.087073 | 0.087073 | 0.0 | 0.42 Other | | 0.0103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3100.00 ave 3100 max 3100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118874.0 ave 118874 max 118874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118874 Ave neighs/atom = 59.437000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.353795788519, Press = -1.14149678755045 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -10454.734 -10454.734 -10526.696 -10526.696 278.50033 278.50033 28002.214 28002.214 1161.9004 1161.9004 102000 -10457.503 -10457.503 -10526.583 -10526.583 267.34474 267.34474 28043.199 28043.199 -1006.3909 -1006.3909 Loop time of 20.501 on 1 procs for 1000 steps with 2000 atoms Performance: 4.214 ns/day, 5.695 hours/ns, 48.778 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.385 | 20.385 | 20.385 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019291 | 0.019291 | 0.019291 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.086466 | 0.086466 | 0.086466 | 0.0 | 0.42 Other | | 0.01011 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118.00 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118904.0 ave 118904 max 118904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118904 Ave neighs/atom = 59.452000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.335096811411, Press = -0.551730430519296 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -10457.503 -10457.503 -10526.583 -10526.583 267.34474 267.34474 28043.199 28043.199 -1006.3909 -1006.3909 103000 -10455.568 -10455.568 -10524.216 -10524.216 265.67535 265.67535 28006.004 28006.004 1181.5459 1181.5459 Loop time of 20.3287 on 1 procs for 1000 steps with 2000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.192 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.213 | 20.213 | 20.213 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019204 | 0.019204 | 0.019204 | 0.0 | 0.09 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.08634 | 0.08634 | 0.08634 | 0.0 | 0.42 Other | | 0.01006 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3120.00 ave 3120 max 3120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118928.0 ave 118928 max 118928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118928 Ave neighs/atom = 59.464000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.320391929778, Press = -0.717581838388747 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -10455.568 -10455.568 -10524.216 -10524.216 265.67535 265.67535 28006.004 28006.004 1181.5459 1181.5459 104000 -10454.977 -10454.977 -10523.606 -10523.606 265.60092 265.60092 28050.773 28050.773 -1180.8741 -1180.8741 Loop time of 20.5357 on 1 procs for 1000 steps with 2000 atoms Performance: 4.207 ns/day, 5.704 hours/ns, 48.696 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.42 | 20.42 | 20.42 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019366 | 0.019366 | 0.019366 | 0.0 | 0.09 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.086617 | 0.086617 | 0.086617 | 0.0 | 0.42 Other | | 0.01012 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136.00 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118998.0 ave 118998 max 118998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118998 Ave neighs/atom = 59.499000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.324247020928, Press = -0.982293609653468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -10454.977 -10454.977 -10523.606 -10523.606 265.60092 265.60092 28050.773 28050.773 -1180.8741 -1180.8741 105000 -10455.51 -10455.51 -10526.594 -10526.594 275.10213 275.10213 27986.446 27986.446 2050.7597 2050.7597 Loop time of 20.447 on 1 procs for 1000 steps with 2000 atoms Performance: 4.226 ns/day, 5.680 hours/ns, 48.907 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.331 | 20.331 | 20.331 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019394 | 0.019394 | 0.019394 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.086411 | 0.086411 | 0.086411 | 0.0 | 0.42 Other | | 0.01001 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3126.00 ave 3126 max 3126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118898.0 ave 118898 max 118898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118898 Ave neighs/atom = 59.449000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 28026.6842551089 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0