# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.422300741076469*${_u_distance} variable latticeconst_converted equal 5.422300741076469*1 lattice diamond ${latticeconst_converted} lattice diamond 5.42230074107647 Lattice spacing in x,y,z = 5.4223 5.4223 5.4223 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (54.223 54.223 54.223) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00116897 secs variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style meam/c pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqmUgAf/library.meam Li Si /tmp/kim-simulator-model-parameter-file-directory-XXXXXXqmUgAf/LiSi.meam Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 159422.936553494 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 159422.936553494/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 159422.936553494/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 159422.936553494/(1*1*${_u_distance}) variable V0_metal equal 159422.936553494/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 159422.936553494*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 159422.936553494 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 16 16 16 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36726.979 -36726.979 -37030.082 -37030.082 293.15 293.15 159422.94 159422.94 2030.7571 2030.7571 1000 -36396.402 -36396.402 -36733.026 -36733.026 325.57019 325.57019 160494.11 160494.11 350.00181 350.00181 Loop time of 320.407 on 1 procs for 1000 steps with 8000 atoms Performance: 0.270 ns/day, 89.002 hours/ns, 3.121 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 319.47 | 319.47 | 319.47 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17786 | 0.17786 | 0.17786 | 0.0 | 0.06 Output | 6.4135e-05 | 6.4135e-05 | 6.4135e-05 | 0.0 | 0.00 Modify | 0.65774 | 0.65774 | 0.65774 | 0.0 | 0.21 Other | | 0.09942 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601 ave 8601 max 8601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 280000 ave 280000 max 280000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 560000 ave 560000 max 560000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 560000 Ave neighs/atom = 70 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36396.402 -36396.402 -36733.026 -36733.026 325.57019 325.57019 160494.11 160494.11 350.00181 350.00181 2000 -36429.012 -36429.012 -36726.436 -36726.436 287.65729 287.65729 160489.22 160489.22 555.39743 555.39743 Loop time of 288.408 on 1 procs for 1000 steps with 8000 atoms Performance: 0.300 ns/day, 80.113 hours/ns, 3.467 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.49 | 287.49 | 287.49 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15915 | 0.15915 | 0.15915 | 0.0 | 0.06 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.68225 | 0.68225 | 0.68225 | 0.0 | 0.24 Other | | 0.07737 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276782 ave 276782 max 276782 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553564 ave 553564 max 553564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553564 Ave neighs/atom = 69.1955 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36429.012 -36429.012 -36726.436 -36726.436 287.65729 287.65729 160489.22 160489.22 555.39743 555.39743 3000 -36412.641 -36412.641 -36720.067 -36720.067 297.33175 297.33175 160564.58 160564.58 269.50891 269.50891 Loop time of 265.955 on 1 procs for 1000 steps with 8000 atoms Performance: 0.325 ns/day, 73.876 hours/ns, 3.760 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 265.31 | 265.31 | 265.31 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069172 | 0.069172 | 0.069172 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.49536 | 0.49536 | 0.49536 | 0.0 | 0.19 Other | | 0.0835 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7803 ave 7803 max 7803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276797 ave 276797 max 276797 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553594 ave 553594 max 553594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553594 Ave neighs/atom = 69.1993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36412.641 -36412.641 -36720.067 -36720.067 297.33175 297.33175 160564.58 160564.58 269.50891 269.50891 4000 -36421.875 -36421.875 -36717.089 -36717.089 285.51982 285.51982 160602.9 160602.9 -177.50927 -177.50927 Loop time of 263.875 on 1 procs for 1000 steps with 8000 atoms Performance: 0.327 ns/day, 73.299 hours/ns, 3.790 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 263.27 | 263.27 | 263.27 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071258 | 0.071258 | 0.071258 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.50486 | 0.50486 | 0.50486 | 0.0 | 0.19 Other | | 0.03256 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276489 ave 276489 max 276489 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552978 ave 552978 max 552978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552978 Ave neighs/atom = 69.1222 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36421.875 -36421.875 -36717.089 -36717.089 285.51982 285.51982 160602.9 160602.9 -177.50927 -177.50927 5000 -36419.639 -36419.639 -36727.768 -36727.768 298.01066 298.01066 160621.54 160621.54 -346.00833 -346.00833 Loop time of 245.144 on 1 procs for 1000 steps with 8000 atoms Performance: 0.352 ns/day, 68.095 hours/ns, 4.079 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 244.45 | 244.45 | 244.45 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072364 | 0.072364 | 0.072364 | 0.0 | 0.03 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.57893 | 0.57893 | 0.57893 | 0.0 | 0.24 Other | | 0.04588 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7761 ave 7761 max 7761 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276277 ave 276277 max 276277 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552554 ave 552554 max 552554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552554 Ave neighs/atom = 69.0692 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.422924488001, Press = 202.650479904714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36419.639 -36419.639 -36727.768 -36727.768 298.01066 298.01066 160621.54 160621.54 -346.00833 -346.00833 6000 -36415.859 -36415.859 -36714.856 -36714.856 289.1795 289.1795 160664.79 160664.79 -569.62351 -569.62351 Loop time of 194.675 on 1 procs for 1000 steps with 8000 atoms Performance: 0.444 ns/day, 54.076 hours/ns, 5.137 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 194.16 | 194.16 | 194.16 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06881 | 0.06881 | 0.06881 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.41297 | 0.41297 | 0.41297 | 0.0 | 0.21 Other | | 0.03238 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7739 ave 7739 max 7739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276652 ave 276652 max 276652 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553304 ave 553304 max 553304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553304 Ave neighs/atom = 69.163 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.67775608538, Press = 19.6325158025132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36415.859 -36415.859 -36714.856 -36714.856 289.1795 289.1795 160664.79 160664.79 -569.62351 -569.62351 7000 -36422.208 -36422.208 -36728.305 -36728.305 296.04654 296.04654 160679.85 160679.85 -572.86758 -572.86758 Loop time of 158.798 on 1 procs for 1000 steps with 8000 atoms Performance: 0.544 ns/day, 44.111 hours/ns, 6.297 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 158.39 | 158.39 | 158.39 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055335 | 0.055335 | 0.055335 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.32466 | 0.32466 | 0.32466 | 0.0 | 0.20 Other | | 0.03242 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7727 ave 7727 max 7727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276229 ave 276229 max 276229 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552458 ave 552458 max 552458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552458 Ave neighs/atom = 69.0572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.042281570451, Press = 11.5701177988818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36422.208 -36422.208 -36728.305 -36728.305 296.04654 296.04654 160679.85 160679.85 -572.86758 -572.86758 8000 -36413.379 -36413.379 -36721.064 -36721.064 297.58113 297.58113 160774.67 160774.67 -1175.6216 -1175.6216 Loop time of 157.069 on 1 procs for 1000 steps with 8000 atoms Performance: 0.550 ns/day, 43.630 hours/ns, 6.367 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 156.66 | 156.66 | 156.66 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06804 | 0.06804 | 0.06804 | 0.0 | 0.04 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.31052 | 0.31052 | 0.31052 | 0.0 | 0.20 Other | | 0.03254 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7694 ave 7694 max 7694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276784 ave 276784 max 276784 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553568 ave 553568 max 553568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553568 Ave neighs/atom = 69.196 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.031195586143, Press = 5.23614950603227 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36413.379 -36413.379 -36721.064 -36721.064 297.58113 297.58113 160774.67 160774.67 -1175.6216 -1175.6216 9000 -36422.064 -36422.064 -36727.397 -36727.397 295.30643 295.30643 160676.43 160676.43 -570.07188 -570.07188 Loop time of 143.056 on 1 procs for 1000 steps with 8000 atoms Performance: 0.604 ns/day, 39.738 hours/ns, 6.990 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.67 | 142.67 | 142.67 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05355 | 0.05355 | 0.05355 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.305 | 0.305 | 0.305 | 0.0 | 0.21 Other | | 0.03188 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7729 ave 7729 max 7729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276318 ave 276318 max 276318 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552636 ave 552636 max 552636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552636 Ave neighs/atom = 69.0795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.07933260242, Press = 3.35784476251135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36422.064 -36422.064 -36727.397 -36727.397 295.30643 295.30643 160676.43 160676.43 -570.07188 -570.07188 10000 -36414.82 -36414.82 -36725.954 -36725.954 300.91756 300.91756 160632.36 160632.36 -208.48085 -208.48085 Loop time of 134.872 on 1 procs for 1000 steps with 8000 atoms Performance: 0.641 ns/day, 37.464 hours/ns, 7.414 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.5 | 134.5 | 134.5 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050356 | 0.050356 | 0.050356 | 0.0 | 0.04 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.29171 | 0.29171 | 0.29171 | 0.0 | 0.22 Other | | 0.02935 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7727 ave 7727 max 7727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276561 ave 276561 max 276561 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553122 ave 553122 max 553122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553122 Ave neighs/atom = 69.1402 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.137316659244, Press = 2.07168777615746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36414.82 -36414.82 -36725.954 -36725.954 300.91756 300.91756 160632.36 160632.36 -208.48085 -208.48085 11000 -36418.711 -36418.711 -36722.342 -36722.342 293.66106 293.66106 160592.6 160592.6 -87.544167 -87.544167 Loop time of 134.805 on 1 procs for 1000 steps with 8000 atoms Performance: 0.641 ns/day, 37.446 hours/ns, 7.418 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.43 | 134.43 | 134.43 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050302 | 0.050302 | 0.050302 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29193 | 0.29193 | 0.29193 | 0.0 | 0.22 Other | | 0.02957 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276783 ave 276783 max 276783 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553566 ave 553566 max 553566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553566 Ave neighs/atom = 69.1958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.206285535411, Press = 0.773244624232572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36418.711 -36418.711 -36722.342 -36722.342 293.66106 293.66106 160592.6 160592.6 -87.544167 -87.544167 12000 -36411.692 -36411.692 -36712.773 -36712.773 291.19485 291.19485 160584.21 160584.21 109.25793 109.25793 Loop time of 127.484 on 1 procs for 1000 steps with 8000 atoms Performance: 0.678 ns/day, 35.412 hours/ns, 7.844 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.12 | 127.12 | 127.12 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.047934 | 0.047934 | 0.047934 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28314 | 0.28314 | 0.28314 | 0.0 | 0.22 Other | | 0.02821 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7751 ave 7751 max 7751 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276504 ave 276504 max 276504 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553008 ave 553008 max 553008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553008 Ave neighs/atom = 69.126 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.458931935889, Press = 1.24736875632533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36411.692 -36411.692 -36712.773 -36712.773 291.19485 291.19485 160584.21 160584.21 109.25793 109.25793 13000 -36419.052 -36419.052 -36725.801 -36725.801 296.6764 296.6764 160549.89 160549.89 265.03887 265.03887 Loop time of 126.914 on 1 procs for 1000 steps with 8000 atoms Performance: 0.681 ns/day, 35.254 hours/ns, 7.879 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.55 | 126.55 | 126.55 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048252 | 0.048252 | 0.048252 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28439 | 0.28439 | 0.28439 | 0.0 | 0.22 Other | | 0.02851 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7695 ave 7695 max 7695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276339 ave 276339 max 276339 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552678 ave 552678 max 552678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552678 Ave neighs/atom = 69.0847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.464020652235, Press = 0.972401133804511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36419.052 -36419.052 -36725.801 -36725.801 296.6764 296.6764 160549.89 160549.89 265.03887 265.03887 14000 -36410.587 -36410.587 -36720.049 -36720.049 299.29966 299.29966 160442.51 160442.51 976.31221 976.31221 Loop time of 128.678 on 1 procs for 1000 steps with 8000 atoms Performance: 0.671 ns/day, 35.744 hours/ns, 7.771 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.32 | 128.32 | 128.32 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048945 | 0.048945 | 0.048945 | 0.0 | 0.04 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.28451 | 0.28451 | 0.28451 | 0.0 | 0.22 Other | | 0.02848 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7748 ave 7748 max 7748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276696 ave 276696 max 276696 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553392 ave 553392 max 553392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553392 Ave neighs/atom = 69.174 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.55591871204, Press = 1.3808642714108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36410.587 -36410.587 -36720.049 -36720.049 299.29966 299.29966 160442.51 160442.51 976.31221 976.31221 15000 -36418.122 -36418.122 -36723.167 -36723.167 295.02791 295.02791 160431.67 160431.67 912.44823 912.44823 Loop time of 128.375 on 1 procs for 1000 steps with 8000 atoms Performance: 0.673 ns/day, 35.660 hours/ns, 7.790 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.01 | 128.01 | 128.01 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048174 | 0.048174 | 0.048174 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.28411 | 0.28411 | 0.28411 | 0.0 | 0.22 Other | | 0.02833 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7686 ave 7686 max 7686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276629 ave 276629 max 276629 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553258 ave 553258 max 553258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553258 Ave neighs/atom = 69.1573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.560812737496, Press = 1.72613205605026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36418.122 -36418.122 -36723.167 -36723.167 295.02791 295.02791 160431.67 160431.67 912.44823 912.44823 16000 -36417.142 -36417.142 -36721.285 -36721.285 294.15633 294.15633 160496.98 160496.98 522.95213 522.95213 Loop time of 127.581 on 1 procs for 1000 steps with 8000 atoms Performance: 0.677 ns/day, 35.439 hours/ns, 7.838 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.22 | 127.22 | 127.22 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048229 | 0.048229 | 0.048229 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.28205 | 0.28205 | 0.28205 | 0.0 | 0.22 Other | | 0.02816 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276771 ave 276771 max 276771 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553542 ave 553542 max 553542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553542 Ave neighs/atom = 69.1928 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.660911717958, Press = 1.58700739354989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36417.142 -36417.142 -36721.285 -36721.285 294.15633 294.15633 160496.98 160496.98 522.95213 522.95213 17000 -36414.397 -36414.397 -36719.811 -36719.811 295.3851 295.3851 160519.95 160519.95 405.28453 405.28453 Loop time of 122.754 on 1 procs for 1000 steps with 8000 atoms Performance: 0.704 ns/day, 34.098 hours/ns, 8.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.41 | 122.41 | 122.41 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046391 | 0.046391 | 0.046391 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.27482 | 0.27482 | 0.27482 | 0.0 | 0.22 Other | | 0.02704 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7636 ave 7636 max 7636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276544 ave 276544 max 276544 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553088 ave 553088 max 553088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553088 Ave neighs/atom = 69.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.62756859674, Press = 1.44464128420635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36414.397 -36414.397 -36719.811 -36719.811 295.3851 295.3851 160519.95 160519.95 405.28453 405.28453 18000 -36418.147 -36418.147 -36726.03 -36726.03 297.77328 297.77328 160541.89 160541.89 322.42242 322.42242 Loop time of 117.283 on 1 procs for 1000 steps with 8000 atoms Performance: 0.737 ns/day, 32.579 hours/ns, 8.526 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.94 | 116.94 | 116.94 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045243 | 0.045243 | 0.045243 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.27217 | 0.27217 | 0.27217 | 0.0 | 0.23 Other | | 0.02643 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7692 ave 7692 max 7692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276604 ave 276604 max 276604 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553208 ave 553208 max 553208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553208 Ave neighs/atom = 69.151 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.508357050813, Press = 1.43118979712695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36418.147 -36418.147 -36726.03 -36726.03 297.77328 297.77328 160541.89 160541.89 322.42242 322.42242 19000 -36423.197 -36423.197 -36718.206 -36718.206 285.32091 285.32091 160568.98 160568.98 30.448163 30.448163 Loop time of 111.349 on 1 procs for 1000 steps with 8000 atoms Performance: 0.776 ns/day, 30.930 hours/ns, 8.981 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.01 | 111.01 | 111.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042999 | 0.042999 | 0.042999 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26608 | 0.26608 | 0.26608 | 0.0 | 0.24 Other | | 0.02526 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7611 ave 7611 max 7611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276778 ave 276778 max 276778 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553556 ave 553556 max 553556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553556 Ave neighs/atom = 69.1945 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.479663363521, Press = 1.30582226780876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36423.197 -36423.197 -36718.206 -36718.206 285.32091 285.32091 160568.98 160568.98 30.448163 30.448163 20000 -36422.396 -36422.396 -36722.352 -36722.352 290.10636 290.10636 160560.75 160560.75 110.36094 110.36094 Loop time of 110.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.783 ns/day, 30.667 hours/ns, 9.058 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.07 | 110.07 | 110.07 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042463 | 0.042463 | 0.042463 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26472 | 0.26472 | 0.26472 | 0.0 | 0.24 Other | | 0.02488 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276284 ave 276284 max 276284 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552568 ave 552568 max 552568 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552568 Ave neighs/atom = 69.071 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.412911434876, Press = 0.897517014820678 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36422.396 -36422.396 -36722.352 -36722.352 290.10636 290.10636 160560.75 160560.75 110.36094 110.36094 21000 -36419.16 -36419.16 -36722.123 -36722.123 293.01457 293.01457 160570.53 160570.53 140.23669 140.23669 Loop time of 109.626 on 1 procs for 1000 steps with 8000 atoms Performance: 0.788 ns/day, 30.452 hours/ns, 9.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.29 | 109.29 | 109.29 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042026 | 0.042026 | 0.042026 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26434 | 0.26434 | 0.26434 | 0.0 | 0.24 Other | | 0.02475 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7676 ave 7676 max 7676 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276628 ave 276628 max 276628 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553256 ave 553256 max 553256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553256 Ave neighs/atom = 69.157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.477772856995, Press = 1.21434737381792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36419.16 -36419.16 -36722.123 -36722.123 293.01457 293.01457 160570.53 160570.53 140.23669 140.23669 22000 -36411.798 -36411.798 -36717.609 -36717.609 295.76892 295.76892 160663.87 160663.87 -462.05886 -462.05886 Loop time of 108.912 on 1 procs for 1000 steps with 8000 atoms Performance: 0.793 ns/day, 30.253 hours/ns, 9.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.58 | 108.58 | 108.58 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041572 | 0.041572 | 0.041572 | 0.0 | 0.04 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.26155 | 0.26155 | 0.26155 | 0.0 | 0.24 Other | | 0.02428 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7674 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276507 ave 276507 max 276507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553014 ave 553014 max 553014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553014 Ave neighs/atom = 69.1268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.501073076477, Press = 0.434961130371784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36411.798 -36411.798 -36717.609 -36717.609 295.76892 295.76892 160663.87 160663.87 -462.05886 -462.05886 23000 -36418.344 -36418.344 -36723.614 -36723.614 295.24534 295.24534 160728.28 160728.28 -914.13916 -914.13916 Loop time of 108.397 on 1 procs for 1000 steps with 8000 atoms Performance: 0.797 ns/day, 30.110 hours/ns, 9.225 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.07 | 108.07 | 108.07 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041706 | 0.041706 | 0.041706 | 0.0 | 0.04 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26193 | 0.26193 | 0.26193 | 0.0 | 0.24 Other | | 0.02443 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7666 ave 7666 max 7666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276084 ave 276084 max 276084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552168 ave 552168 max 552168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552168 Ave neighs/atom = 69.021 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.52203355535, Press = -0.209562346639155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36418.344 -36418.344 -36723.614 -36723.614 295.24534 295.24534 160728.28 160728.28 -914.13916 -914.13916 24000 -36417.492 -36417.492 -36721.521 -36721.521 294.04548 294.04548 160708.67 160708.67 -812.19258 -812.19258 Loop time of 108.084 on 1 procs for 1000 steps with 8000 atoms Performance: 0.799 ns/day, 30.023 hours/ns, 9.252 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.76 | 107.76 | 107.76 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041679 | 0.041679 | 0.041679 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26172 | 0.26172 | 0.26172 | 0.0 | 0.24 Other | | 0.02424 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7645 ave 7645 max 7645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276485 ave 276485 max 276485 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552970 ave 552970 max 552970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552970 Ave neighs/atom = 69.1213 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.49065492769, Press = -0.279150422259409 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36417.492 -36417.492 -36721.521 -36721.521 294.04548 294.04548 160708.67 160708.67 -812.19258 -812.19258 25000 -36426.312 -36426.312 -36722.649 -36722.649 286.60594 286.60594 160619.91 160619.91 -277.57428 -277.57428 Loop time of 109.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.791 ns/day, 30.328 hours/ns, 9.159 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.85 | 108.85 | 108.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041447 | 0.041447 | 0.041447 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26268 | 0.26268 | 0.26268 | 0.0 | 0.24 Other | | 0.02453 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7653 ave 7653 max 7653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276226 ave 276226 max 276226 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552452 ave 552452 max 552452 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552452 Ave neighs/atom = 69.0565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.436819220248, Press = -0.150378795123018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36426.312 -36426.312 -36722.649 -36722.649 286.60594 286.60594 160619.91 160619.91 -277.57428 -277.57428 26000 -36417.3 -36417.3 -36725.431 -36725.431 298.0125 298.0125 160573.26 160573.26 67.160739 67.160739 Loop time of 109.427 on 1 procs for 1000 steps with 8000 atoms Performance: 0.790 ns/day, 30.396 hours/ns, 9.139 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.1 | 109.1 | 109.1 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041842 | 0.041842 | 0.041842 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2627 | 0.2627 | 0.2627 | 0.0 | 0.24 Other | | 0.02459 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7584 ave 7584 max 7584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276616 ave 276616 max 276616 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553232 ave 553232 max 553232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553232 Ave neighs/atom = 69.154 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.3825280157, Press = -0.107100130730416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36417.3 -36417.3 -36725.431 -36725.431 298.0125 298.0125 160573.26 160573.26 67.160739 67.160739 27000 -36425.254 -36425.254 -36726.332 -36726.332 291.19094 291.19094 160529.32 160529.32 336.51028 336.51028 Loop time of 109.336 on 1 procs for 1000 steps with 8000 atoms Performance: 0.790 ns/day, 30.371 hours/ns, 9.146 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.01 | 109.01 | 109.01 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042098 | 0.042098 | 0.042098 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26333 | 0.26333 | 0.26333 | 0.0 | 0.24 Other | | 0.02451 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7711 ave 7711 max 7711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276665 ave 276665 max 276665 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553330 ave 553330 max 553330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553330 Ave neighs/atom = 69.1663 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.313162403848, Press = 0.313139617025656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36425.254 -36425.254 -36726.332 -36726.332 291.19094 291.19094 160529.32 160529.32 336.51028 336.51028 28000 -36421.342 -36421.342 -36720.739 -36720.739 289.56505 289.56505 160583.02 160583.02 -54.327059 -54.327059 Loop time of 109.213 on 1 procs for 1000 steps with 8000 atoms Performance: 0.791 ns/day, 30.337 hours/ns, 9.156 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.88 | 108.88 | 108.88 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041947 | 0.041947 | 0.041947 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26338 | 0.26338 | 0.26338 | 0.0 | 0.24 Other | | 0.02452 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7658 ave 7658 max 7658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276740 ave 276740 max 276740 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553480 ave 553480 max 553480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553480 Ave neighs/atom = 69.185 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318819818316, Press = 0.325523341401544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36421.342 -36421.342 -36720.739 -36720.739 289.56505 289.56505 160583.02 160583.02 -54.327059 -54.327059 29000 -36415.061 -36415.061 -36721.1 -36721.1 295.98969 295.98969 160572.59 160572.59 37.275955 37.275955 Loop time of 108.884 on 1 procs for 1000 steps with 8000 atoms Performance: 0.794 ns/day, 30.245 hours/ns, 9.184 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.56 | 108.56 | 108.56 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04183 | 0.04183 | 0.04183 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26198 | 0.26198 | 0.26198 | 0.0 | 0.24 Other | | 0.02436 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7747 ave 7747 max 7747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276478 ave 276478 max 276478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552956 ave 552956 max 552956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552956 Ave neighs/atom = 69.1195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.318168237696, Press = 0.318864159593834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36415.061 -36415.061 -36721.1 -36721.1 295.98969 295.98969 160572.59 160572.59 37.275955 37.275955 30000 -36410.452 -36410.452 -36716.655 -36716.655 296.14785 296.14785 160558.1 160558.1 355.66545 355.66545 Loop time of 108.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.793 ns/day, 30.263 hours/ns, 9.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.62 | 108.62 | 108.62 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041483 | 0.041483 | 0.041483 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.2619 | 0.2619 | 0.2619 | 0.0 | 0.24 Other | | 0.02432 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7669 ave 7669 max 7669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276372 ave 276372 max 276372 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552744 ave 552744 max 552744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552744 Ave neighs/atom = 69.093 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.311419326656, Press = 0.81240534215989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36410.452 -36410.452 -36716.655 -36716.655 296.14785 296.14785 160558.1 160558.1 355.66545 355.66545 31000 -36419.599 -36419.599 -36722.33 -36722.33 292.78942 292.78942 160597.69 160597.69 -85.164497 -85.164497 Loop time of 110.245 on 1 procs for 1000 steps with 8000 atoms Performance: 0.784 ns/day, 30.624 hours/ns, 9.071 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.92 | 109.92 | 109.92 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041969 | 0.041969 | 0.041969 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.261 | 0.261 | 0.261 | 0.0 | 0.24 Other | | 0.02429 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7736 ave 7736 max 7736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276546 ave 276546 max 276546 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553092 ave 553092 max 553092 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553092 Ave neighs/atom = 69.1365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.358531276926, Press = 1.18461197486511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36419.599 -36419.599 -36722.33 -36722.33 292.78942 292.78942 160597.69 160597.69 -85.164497 -85.164497 32000 -36413.336 -36413.336 -36718.646 -36718.646 295.28533 295.28533 160615.21 160615.21 -93.770756 -93.770756 Loop time of 110.276 on 1 procs for 1000 steps with 8000 atoms Performance: 0.783 ns/day, 30.632 hours/ns, 9.068 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 109.95 | 109.95 | 109.95 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041623 | 0.041623 | 0.041623 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26269 | 0.26269 | 0.26269 | 0.0 | 0.24 Other | | 0.0249 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7675 ave 7675 max 7675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276566 ave 276566 max 276566 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553132 ave 553132 max 553132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553132 Ave neighs/atom = 69.1415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360046289843, Press = 1.47251670119936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36413.336 -36413.336 -36718.646 -36718.646 295.28533 295.28533 160615.21 160615.21 -93.770756 -93.770756 33000 -36421.578 -36421.578 -36722.572 -36722.572 291.11022 291.11022 160666.68 160666.68 -444.18602 -444.18602 Loop time of 107.662 on 1 procs for 1000 steps with 8000 atoms Performance: 0.803 ns/day, 29.906 hours/ns, 9.288 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.34 | 107.34 | 107.34 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040824 | 0.040824 | 0.040824 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25924 | 0.25924 | 0.25924 | 0.0 | 0.24 Other | | 0.02366 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7750 ave 7750 max 7750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276279 ave 276279 max 276279 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552558 ave 552558 max 552558 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552558 Ave neighs/atom = 69.0697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.397568987533, Press = 1.10883423143135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36421.578 -36421.578 -36722.572 -36722.572 291.11022 291.11022 160666.68 160666.68 -444.18602 -444.18602 34000 -36417.726 -36417.726 -36721.063 -36721.063 293.37672 293.37672 160687.1 160687.1 -566.96127 -566.96127 Loop time of 107.282 on 1 procs for 1000 steps with 8000 atoms Performance: 0.805 ns/day, 29.801 hours/ns, 9.321 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.96 | 106.96 | 106.96 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040536 | 0.040536 | 0.040536 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25895 | 0.25895 | 0.25895 | 0.0 | 0.24 Other | | 0.02352 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7675 ave 7675 max 7675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276359 ave 276359 max 276359 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552718 ave 552718 max 552718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552718 Ave neighs/atom = 69.0897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.391036329549, Press = 0.626570316881066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36417.726 -36417.726 -36721.063 -36721.063 293.37672 293.37672 160687.1 160687.1 -566.96127 -566.96127 35000 -36414.34 -36414.34 -36718.743 -36718.743 294.40686 294.40686 160680.46 160680.46 -522.65431 -522.65431 Loop time of 107.102 on 1 procs for 1000 steps with 8000 atoms Performance: 0.807 ns/day, 29.751 hours/ns, 9.337 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.78 | 106.78 | 106.78 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040841 | 0.040841 | 0.040841 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26041 | 0.26041 | 0.26041 | 0.0 | 0.24 Other | | 0.02375 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7785 ave 7785 max 7785 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276402 ave 276402 max 276402 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552804 ave 552804 max 552804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552804 Ave neighs/atom = 69.1005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379320462179, Press = 0.498590927502973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36414.34 -36414.34 -36718.743 -36718.743 294.40686 294.40686 160680.46 160680.46 -522.65431 -522.65431 36000 -36425.592 -36425.592 -36728.856 -36728.856 293.30593 293.30593 160655.18 160655.18 -421.43729 -421.43729 Loop time of 108.174 on 1 procs for 1000 steps with 8000 atoms Performance: 0.799 ns/day, 30.048 hours/ns, 9.244 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.85 | 107.85 | 107.85 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040717 | 0.040717 | 0.040717 | 0.0 | 0.04 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26 | 0.26 | 0.26 | 0.0 | 0.24 Other | | 0.02372 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7729 ave 7729 max 7729 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276323 ave 276323 max 276323 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552646 ave 552646 max 552646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552646 Ave neighs/atom = 69.0807 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360019912618, Press = 0.165972869695591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36425.592 -36425.592 -36728.856 -36728.856 293.30593 293.30593 160655.18 160655.18 -421.43729 -421.43729 37000 -36418.238 -36418.238 -36717.27 -36717.27 289.21341 289.21341 160723.92 160723.92 -802.70638 -802.70638 Loop time of 108.383 on 1 procs for 1000 steps with 8000 atoms Performance: 0.797 ns/day, 30.106 hours/ns, 9.227 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.06 | 108.06 | 108.06 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04047 | 0.04047 | 0.04047 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25627 | 0.25627 | 0.25627 | 0.0 | 0.24 Other | | 0.02356 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7757 ave 7757 max 7757 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276744 ave 276744 max 276744 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553488 ave 553488 max 553488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553488 Ave neighs/atom = 69.186 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.322011373847, Press = -0.201243835724453 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36418.238 -36418.238 -36717.27 -36717.27 289.21341 289.21341 160723.92 160723.92 -802.70638 -802.70638 38000 -36420.909 -36420.909 -36724.491 -36724.491 293.61257 293.61257 160687.72 160687.72 -629.24403 -629.24403 Loop time of 108.021 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.006 hours/ns, 9.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.7 | 107.7 | 107.7 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039966 | 0.039966 | 0.039966 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25586 | 0.25586 | 0.25586 | 0.0 | 0.24 Other | | 0.02358 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7674 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276102 ave 276102 max 276102 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552204 ave 552204 max 552204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552204 Ave neighs/atom = 69.0255 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.327068563095, Press = -0.646047975039353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36420.909 -36420.909 -36724.491 -36724.491 293.61257 293.61257 160687.72 160687.72 -629.24403 -629.24403 39000 -36411.161 -36411.161 -36716.848 -36716.848 295.64902 295.64902 160632.13 160632.13 -142.96936 -142.96936 Loop time of 108.229 on 1 procs for 1000 steps with 8000 atoms Performance: 0.798 ns/day, 30.064 hours/ns, 9.240 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.91 | 107.91 | 107.91 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040321 | 0.040321 | 0.040321 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25594 | 0.25594 | 0.25594 | 0.0 | 0.24 Other | | 0.02368 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7717 ave 7717 max 7717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276463 ave 276463 max 276463 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552926 ave 552926 max 552926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552926 Ave neighs/atom = 69.1158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.350796243964, Press = -0.059263826322919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36411.161 -36411.161 -36716.848 -36716.848 295.64902 295.64902 160632.13 160632.13 -142.96936 -142.96936 40000 -36421.644 -36421.644 -36720.28 -36720.28 288.82891 288.82891 160594.56 160594.56 -63.201785 -63.201785 Loop time of 108.151 on 1 procs for 1000 steps with 8000 atoms Performance: 0.799 ns/day, 30.042 hours/ns, 9.246 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.83 | 107.83 | 107.83 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040183 | 0.040183 | 0.040183 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25536 | 0.25536 | 0.25536 | 0.0 | 0.24 Other | | 0.02351 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7753 ave 7753 max 7753 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276295 ave 276295 max 276295 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552590 ave 552590 max 552590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552590 Ave neighs/atom = 69.0738 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.379472319203, Press = -0.0144348404653671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36421.644 -36421.644 -36720.28 -36720.28 288.82891 288.82891 160594.56 160594.56 -63.201785 -63.201785 41000 -36411.876 -36411.876 -36721.376 -36721.376 299.33779 299.33779 160564.87 160564.87 221.25846 221.25846 Loop time of 108.104 on 1 procs for 1000 steps with 8000 atoms Performance: 0.799 ns/day, 30.029 hours/ns, 9.250 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.78 | 107.78 | 107.78 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039831 | 0.039831 | 0.039831 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25678 | 0.25678 | 0.25678 | 0.0 | 0.24 Other | | 0.02362 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7663 ave 7663 max 7663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276507 ave 276507 max 276507 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553014 ave 553014 max 553014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553014 Ave neighs/atom = 69.1268 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.387296560626, Press = 0.100339599613136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36411.876 -36411.876 -36721.376 -36721.376 299.33779 299.33779 160564.87 160564.87 221.25846 221.25846 42000 -36417.234 -36417.234 -36720.748 -36720.748 293.547 293.547 160515.47 160515.47 398.50686 398.50686 Loop time of 106.595 on 1 procs for 1000 steps with 8000 atoms Performance: 0.811 ns/day, 29.610 hours/ns, 9.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.27 | 106.27 | 106.27 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039602 | 0.039602 | 0.039602 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25788 | 0.25788 | 0.25788 | 0.0 | 0.24 Other | | 0.02353 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7693 ave 7693 max 7693 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276614 ave 276614 max 276614 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553228 ave 553228 max 553228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553228 Ave neighs/atom = 69.1535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.378294448075, Press = 0.220968228573672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36417.234 -36417.234 -36720.748 -36720.748 293.547 293.547 160515.47 160515.47 398.50686 398.50686 43000 -36423.336 -36423.336 -36725.816 -36725.816 292.5475 292.5475 160407.31 160407.31 1077.6147 1077.6147 Loop time of 102.301 on 1 procs for 1000 steps with 8000 atoms Performance: 0.845 ns/day, 28.417 hours/ns, 9.775 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.97 | 101.97 | 101.97 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038717 | 0.038717 | 0.038717 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26418 | 0.26418 | 0.26418 | 0.0 | 0.26 Other | | 0.02349 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7706 ave 7706 max 7706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276454 ave 276454 max 276454 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552908 ave 552908 max 552908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552908 Ave neighs/atom = 69.1135 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.363538329103, Press = 0.115600012930655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36423.336 -36423.336 -36725.816 -36725.816 292.5475 292.5475 160407.31 160407.31 1077.6147 1077.6147 44000 -36418.99 -36418.99 -36724.065 -36724.065 295.05755 295.05755 160415.43 160415.43 1082.4274 1082.4274 Loop time of 102.414 on 1 procs for 1000 steps with 8000 atoms Performance: 0.844 ns/day, 28.448 hours/ns, 9.764 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 102.09 | 102.09 | 102.09 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038709 | 0.038709 | 0.038709 | 0.0 | 0.04 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.26422 | 0.26422 | 0.26422 | 0.0 | 0.26 Other | | 0.02357 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7716 ave 7716 max 7716 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276827 ave 276827 max 276827 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553654 ave 553654 max 553654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553654 Ave neighs/atom = 69.2067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.319843382167, Press = 0.347196586594692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36418.99 -36418.99 -36724.065 -36724.065 295.05755 295.05755 160415.43 160415.43 1082.4274 1082.4274 45000 -36422.926 -36422.926 -36724.184 -36724.184 291.36521 291.36521 160476.1 160476.1 614.51838 614.51838 Loop time of 102.321 on 1 procs for 1000 steps with 8000 atoms Performance: 0.844 ns/day, 28.423 hours/ns, 9.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.99 | 101.99 | 101.99 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038598 | 0.038598 | 0.038598 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.26435 | 0.26435 | 0.26435 | 0.0 | 0.26 Other | | 0.02351 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7640 ave 7640 max 7640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276765 ave 276765 max 276765 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553530 ave 553530 max 553530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553530 Ave neighs/atom = 69.1912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308493950642, Press = 0.55404690792187 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36422.926 -36422.926 -36724.184 -36724.184 291.36521 291.36521 160476.1 160476.1 614.51838 614.51838 46000 -36412.809 -36412.809 -36719.701 -36719.701 296.81366 296.81366 160550.17 160550.17 335.28871 335.28871 Loop time of 103.948 on 1 procs for 1000 steps with 8000 atoms Performance: 0.831 ns/day, 28.874 hours/ns, 9.620 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.62 | 103.62 | 103.62 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039362 | 0.039362 | 0.039362 | 0.0 | 0.04 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.26211 | 0.26211 | 0.26211 | 0.0 | 0.25 Other | | 0.02359 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7723 ave 7723 max 7723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276669 ave 276669 max 276669 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553338 ave 553338 max 553338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553338 Ave neighs/atom = 69.1672 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.308083922165, Press = 0.444463263864609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36412.809 -36412.809 -36719.701 -36719.701 296.81366 296.81366 160550.17 160550.17 335.28871 335.28871 47000 -36420.328 -36420.328 -36719.094 -36719.094 288.95482 288.95482 160559.94 160559.94 322.9682 322.9682 Loop time of 108.051 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.014 hours/ns, 9.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.73 | 107.73 | 107.73 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03948 | 0.03948 | 0.03948 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.255 | 0.255 | 0.255 | 0.0 | 0.24 Other | | 0.02337 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7634 ave 7634 max 7634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276534 ave 276534 max 276534 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553068 ave 553068 max 553068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553068 Ave neighs/atom = 69.1335 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.313060178111, Press = 0.541391923888888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36420.328 -36420.328 -36719.094 -36719.094 288.95482 288.95482 160559.94 160559.94 322.9682 322.9682 48000 -36408.316 -36408.316 -36710.292 -36710.292 292.05944 292.05944 160638.14 160638.14 -141.46151 -141.46151 Loop time of 108.042 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.012 hours/ns, 9.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.72 | 107.72 | 107.72 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039755 | 0.039755 | 0.039755 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25559 | 0.25559 | 0.25559 | 0.0 | 0.24 Other | | 0.02333 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7665 ave 7665 max 7665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276734 ave 276734 max 276734 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 553468 ave 553468 max 553468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 553468 Ave neighs/atom = 69.1835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.332259655567, Press = 0.905832757927107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36408.316 -36408.316 -36710.292 -36710.292 292.05944 292.05944 160638.14 160638.14 -141.46151 -141.46151 49000 -36419.318 -36419.318 -36718.232 -36718.232 289.09799 289.09799 160702.84 160702.84 -711.14565 -711.14565 Loop time of 108.019 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.005 hours/ns, 9.258 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.7 | 107.7 | 107.7 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039511 | 0.039511 | 0.039511 | 0.0 | 0.04 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.25521 | 0.25521 | 0.25521 | 0.0 | 0.24 Other | | 0.0235 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7609 ave 7609 max 7609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276063 ave 276063 max 276063 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552126 ave 552126 max 552126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552126 Ave neighs/atom = 69.0157 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.347466888197, Press = 0.950945998307295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36419.318 -36419.318 -36718.232 -36718.232 289.09799 289.09799 160702.84 160702.84 -711.14565 -711.14565 50000 -36416.114 -36416.114 -36722.184 -36722.184 296.01954 296.01954 160689.42 160689.42 -690.88143 -690.88143 Loop time of 108.026 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.007 hours/ns, 9.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.71 | 107.71 | 107.71 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039755 | 0.039755 | 0.039755 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25567 | 0.25567 | 0.25567 | 0.0 | 0.24 Other | | 0.02349 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7670 ave 7670 max 7670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276267 ave 276267 max 276267 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552534 ave 552534 max 552534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552534 Ave neighs/atom = 69.0667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.359690268702, Press = 0.514032782540677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36416.114 -36416.114 -36722.184 -36722.184 296.01954 296.01954 160689.42 160689.42 -690.88143 -690.88143 51000 -36410.292 -36410.292 -36717.965 -36717.965 297.56965 297.56965 160699.43 160699.43 -687.61498 -687.61498 Loop time of 107.962 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 29.989 hours/ns, 9.263 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.64 | 107.64 | 107.64 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039869 | 0.039869 | 0.039869 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25593 | 0.25593 | 0.25593 | 0.0 | 0.24 Other | | 0.02374 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7621 ave 7621 max 7621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276343 ave 276343 max 276343 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552686 ave 552686 max 552686 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552686 Ave neighs/atom = 69.0858 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.360296965012, Press = 0.292637198892446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36410.292 -36410.292 -36717.965 -36717.965 297.56965 297.56965 160699.43 160699.43 -687.61498 -687.61498 52000 -36422.722 -36422.722 -36722.453 -36722.453 289.88906 289.88906 160685.12 160685.12 -675.94458 -675.94458 Loop time of 107.905 on 1 procs for 1000 steps with 8000 atoms Performance: 0.801 ns/day, 29.974 hours/ns, 9.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.59 | 107.59 | 107.59 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039877 | 0.039877 | 0.039877 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25594 | 0.25594 | 0.25594 | 0.0 | 0.24 Other | | 0.02355 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7684 ave 7684 max 7684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276190 ave 276190 max 276190 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552380 ave 552380 max 552380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552380 Ave neighs/atom = 69.0475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.377880142548, Press = 0.188485113594709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36422.722 -36422.722 -36722.453 -36722.453 289.88906 289.88906 160685.12 160685.12 -675.94458 -675.94458 53000 -36417.27 -36417.27 -36719.606 -36719.606 292.4084 292.4084 160663.15 160663.15 -429.45653 -429.45653 Loop time of 108.055 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.015 hours/ns, 9.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.74 | 107.74 | 107.74 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039843 | 0.039843 | 0.039843 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25521 | 0.25521 | 0.25521 | 0.0 | 0.24 Other | | 0.02354 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7668 ave 7668 max 7668 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276283 ave 276283 max 276283 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552566 ave 552566 max 552566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552566 Ave neighs/atom = 69.0708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.365803963834, Press = 0.113839508883654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36417.27 -36417.27 -36719.606 -36719.606 292.4084 292.4084 160663.15 160663.15 -429.45653 -429.45653 54000 -36421.187 -36421.187 -36721.875 -36721.875 290.81432 290.81432 160628.06 160628.06 -269.24096 -269.24096 Loop time of 107.946 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 29.985 hours/ns, 9.264 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.63 | 107.63 | 107.63 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039785 | 0.039785 | 0.039785 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25591 | 0.25591 | 0.25591 | 0.0 | 0.24 Other | | 0.02356 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7666 ave 7666 max 7666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276273 ave 276273 max 276273 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552546 ave 552546 max 552546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552546 Ave neighs/atom = 69.0683 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.36371072446, Press = 0.214824795949724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36421.187 -36421.187 -36721.875 -36721.875 290.81432 290.81432 160628.06 160628.06 -269.24096 -269.24096 55000 -36412.991 -36412.991 -36718.203 -36718.203 295.18959 295.18959 160623.44 160623.44 -217.38777 -217.38777 Loop time of 107.906 on 1 procs for 1000 steps with 8000 atoms Performance: 0.801 ns/day, 29.974 hours/ns, 9.267 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.59 | 107.59 | 107.59 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039638 | 0.039638 | 0.039638 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25602 | 0.25602 | 0.25602 | 0.0 | 0.24 Other | | 0.02336 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7639 ave 7639 max 7639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276356 ave 276356 max 276356 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552712 ave 552712 max 552712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552712 Ave neighs/atom = 69.089 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.374960267322, Press = 0.218763976111818 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36412.991 -36412.991 -36718.203 -36718.203 295.18959 295.18959 160623.44 160623.44 -217.38777 -217.38777 56000 -36418.995 -36418.995 -36721.383 -36721.383 292.4581 292.4581 160590.25 160590.25 -135.78357 -135.78357 Loop time of 108.027 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.007 hours/ns, 9.257 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.71 | 107.71 | 107.71 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040198 | 0.040198 | 0.040198 | 0.0 | 0.04 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25521 | 0.25521 | 0.25521 | 0.0 | 0.24 Other | | 0.02339 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7742 ave 7742 max 7742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276233 ave 276233 max 276233 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552466 ave 552466 max 552466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552466 Ave neighs/atom = 69.0583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.372541782124, Press = 0.19303168442291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36418.995 -36418.995 -36721.383 -36721.383 292.4581 292.4581 160590.25 160590.25 -135.78357 -135.78357 57000 -36421.214 -36421.214 -36723.401 -36723.401 292.26406 292.26406 160638.95 160638.95 -334.21537 -334.21537 Loop time of 108.002 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.000 hours/ns, 9.259 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.68 | 107.68 | 107.68 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03976 | 0.03976 | 0.03976 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25576 | 0.25576 | 0.25576 | 0.0 | 0.24 Other | | 0.02342 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7700 ave 7700 max 7700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276453 ave 276453 max 276453 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552906 ave 552906 max 552906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552906 Ave neighs/atom = 69.1132 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.366442552744, Press = -0.0324836881408017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36421.214 -36421.214 -36723.401 -36723.401 292.26406 292.26406 160638.95 160638.95 -334.21537 -334.21537 58000 -36414.462 -36414.462 -36718.992 -36718.992 294.53053 294.53053 160656.85 160656.85 -346.54198 -346.54198 Loop time of 108.045 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 30.013 hours/ns, 9.255 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.73 | 107.73 | 107.73 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03998 | 0.03998 | 0.03998 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25514 | 0.25514 | 0.25514 | 0.0 | 0.24 Other | | 0.02335 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7727 ave 7727 max 7727 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276478 ave 276478 max 276478 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552956 ave 552956 max 552956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552956 Ave neighs/atom = 69.1195 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 293.342598440317, Press = -0.206081195865715 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 26.63 | 26.63 | 26.63 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36414.462 -36414.462 -36718.992 -36718.992 294.53053 294.53053 160656.85 160656.85 -346.54198 -346.54198 59000 -36422.369 -36422.369 -36729.035 -36729.035 296.59551 296.59551 160564.12 160564.12 61.912526 61.912526 Loop time of 107.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.800 ns/day, 29.995 hours/ns, 9.261 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.66 | 107.66 | 107.66 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040098 | 0.040098 | 0.040098 | 0.0 | 0.04 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25547 | 0.25547 | 0.25547 | 0.0 | 0.24 Other | | 0.02349 | | | 0.02 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7689 ave 7689 max 7689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 276302 ave 276302 max 276302 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 552604 ave 552604 max 552604 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 552604 Ave neighs/atom = 69.0755 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 160584.971073029 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0