# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 6.1438429802656245*${_u_distance} variable latticeconst_converted equal 6.1438429802656245*1 lattice fcc ${latticeconst_converted} lattice fcc 6.14384298026562 Lattice spacing in x,y,z = 6.14384 6.14384 6.14384 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (61.4384 61.4384 61.4384) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.00073719 secs variable mass_converted equal 131.293*${_u_mass} variable mass_converted equal 131.293*1 kim_interactions Xe #=== BEGIN kim_interactions ================================== pair_style kim LJ_Shifted_Bernardes_1958MedCutoff_Xe__MO_849320763277_004 pair_coeff * * Xe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 131.293 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 231910.452548941 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*${_u_distance}) variable V0_metal equal 231910.452548941/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 231910.452548941*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 231910.452548941 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 17.9 ghost atom cutoff = 17.9 binsize = 8.95, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 17.9 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.434 | 9.434 | 9.434 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -524.70373 -524.70373 -665.89806 -665.89806 273.15 273.15 231910.45 231910.45 650.30367 650.30367 1000 -356.00494 -356.00494 -488.90739 -488.90739 257.1088 257.1088 286128.85 286128.85 502.94093 502.94093 Loop time of 55.4423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.558 ns/day, 15.401 hours/ns, 18.037 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.226 | 54.226 | 54.226 | 0.0 | 97.81 Neigh | 0.80535 | 0.80535 | 0.80535 | 0.0 | 1.45 Comm | 0.13342 | 0.13342 | 0.13342 | 0.0 | 0.24 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.25024 | 0.25024 | 0.25024 | 0.0 | 0.45 Other | | 0.02722 | | | 0.05 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10896 ave 10896 max 10896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.35448e+06 ave 1.35448e+06 max 1.35448e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1354480 Ave neighs/atom = 338.62 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -356.00494 -356.00494 -488.90739 -488.90739 257.1088 257.1088 286128.85 286128.85 502.94093 502.94093 2000 -259.80056 -259.80056 -399.12195 -399.12195 269.52668 269.52668 339771.92 339771.92 178.72804 178.72804 Loop time of 42.7717 on 1 procs for 1000 steps with 4000 atoms Performance: 2.020 ns/day, 11.881 hours/ns, 23.380 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.793 | 41.793 | 41.793 | 0.0 | 97.71 Neigh | 0.57936 | 0.57936 | 0.57936 | 0.0 | 1.35 Comm | 0.090117 | 0.090117 | 0.090117 | 0.0 | 0.21 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 0.28171 | 0.28171 | 0.28171 | 0.0 | 0.66 Other | | 0.02718 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10147 ave 10147 max 10147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.14057e+06 ave 1.14057e+06 max 1.14057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1140574 Ave neighs/atom = 285.144 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.438 | 9.438 | 9.438 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -259.80056 -259.80056 -399.12195 -399.12195 269.52668 269.52668 339771.92 339771.92 178.72804 178.72804 3000 -214.25026 -214.25026 -357.30308 -357.30308 276.74536 276.74536 377436.6 377436.6 74.444787 74.444787 Loop time of 35.7724 on 1 procs for 1000 steps with 4000 atoms Performance: 2.415 ns/day, 9.937 hours/ns, 27.954 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.913 | 34.913 | 34.913 | 0.0 | 97.60 Neigh | 0.49848 | 0.49848 | 0.49848 | 0.0 | 1.39 Comm | 0.098782 | 0.098782 | 0.098782 | 0.0 | 0.28 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.22193 | 0.22193 | 0.22193 | 0.0 | 0.62 Other | | 0.0401 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9549 ave 9549 max 9549 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.02632e+06 ave 1.02632e+06 max 1.02632e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1026324 Ave neighs/atom = 256.581 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -214.25026 -214.25026 -357.30308 -357.30308 276.74536 276.74536 377436.6 377436.6 74.444787 74.444787 4000 -193.88515 -193.88515 -333.63995 -333.63995 270.36514 270.36514 401717.87 401717.87 41.044015 41.044015 Loop time of 44.1951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.276 hours/ns, 22.627 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.228 | 43.228 | 43.228 | 0.0 | 97.81 Neigh | 0.40815 | 0.40815 | 0.40815 | 0.0 | 0.92 Comm | 0.17474 | 0.17474 | 0.17474 | 0.0 | 0.40 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 0.35831 | 0.35831 | 0.35831 | 0.0 | 0.81 Other | | 0.02624 | | | 0.06 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9300 ave 9300 max 9300 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 958320 ave 958320 max 958320 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 958320 Ave neighs/atom = 239.58 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -193.88515 -193.88515 -333.63995 -333.63995 270.36514 270.36514 401717.87 401717.87 41.044015 41.044015 5000 -177.34894 -177.34894 -318.6585 -318.6585 273.37293 273.37293 420463.22 420463.22 27.461517 27.461517 Loop time of 55.5227 on 1 procs for 1000 steps with 4000 atoms Performance: 1.556 ns/day, 15.423 hours/ns, 18.011 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.304 | 54.304 | 54.304 | 0.0 | 97.80 Neigh | 0.39916 | 0.39916 | 0.39916 | 0.0 | 0.72 Comm | 0.19706 | 0.19706 | 0.19706 | 0.0 | 0.35 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.53968 | 0.53968 | 0.53968 | 0.0 | 0.97 Other | | 0.08302 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9120 ave 9120 max 9120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 917010 ave 917010 max 917010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 917010 Ave neighs/atom = 229.252 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 274.384971365939, Press = 22.4713812708031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -177.34894 -177.34894 -318.6585 -318.6585 273.37293 273.37293 420463.22 420463.22 27.461517 27.461517 6000 -170.63111 -170.63111 -312.33379 -312.33379 274.13345 274.13345 430757.07 430757.07 -2.7056172 -2.7056172 Loop time of 33.6672 on 1 procs for 1000 steps with 4000 atoms Performance: 2.566 ns/day, 9.352 hours/ns, 29.703 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.95 | 32.95 | 32.95 | 0.0 | 97.87 Neigh | 0.30384 | 0.30384 | 0.30384 | 0.0 | 0.90 Comm | 0.12266 | 0.12266 | 0.12266 | 0.0 | 0.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2647 | 0.2647 | 0.2647 | 0.0 | 0.79 Other | | 0.02626 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 9072 ave 9072 max 9072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 893160 ave 893160 max 893160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 893160 Ave neighs/atom = 223.29 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.301570162218, Press = 10.916075849057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -170.63111 -170.63111 -312.33379 -312.33379 274.13345 274.13345 430757.07 430757.07 -2.7056172 -2.7056172 7000 -163.02664 -163.02664 -304.34458 -304.34458 273.38915 273.38915 441818.48 441818.48 -25.26162 -25.26162 Loop time of 32.2367 on 1 procs for 1000 steps with 4000 atoms Performance: 2.680 ns/day, 8.955 hours/ns, 31.021 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.537 | 31.537 | 31.537 | 0.0 | 97.83 Neigh | 0.25536 | 0.25536 | 0.25536 | 0.0 | 0.79 Comm | 0.094389 | 0.094389 | 0.094389 | 0.0 | 0.29 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.32417 | 0.32417 | 0.32417 | 0.0 | 1.01 Other | | 0.02615 | | | 0.08 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8939 ave 8939 max 8939 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 868530 ave 868530 max 868530 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 868530 Ave neighs/atom = 217.132 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.37498850258, Press = 9.04252098079367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -163.02664 -163.02664 -304.34458 -304.34458 273.38915 273.38915 441818.48 441818.48 -25.26162 -25.26162 8000 -158.60222 -158.60222 -299.38561 -299.38561 272.35502 272.35502 448857.64 448857.64 7.6118653 7.6118653 Loop time of 35.1901 on 1 procs for 1000 steps with 4000 atoms Performance: 2.455 ns/day, 9.775 hours/ns, 28.417 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.415 | 34.415 | 34.415 | 0.0 | 97.80 Neigh | 0.33281 | 0.33281 | 0.33281 | 0.0 | 0.95 Comm | 0.10345 | 0.10345 | 0.10345 | 0.0 | 0.29 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.313 | 0.313 | 0.313 | 0.0 | 0.89 Other | | 0.02607 | | | 0.07 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8854 ave 8854 max 8854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 854810 ave 854810 max 854810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 854810 Ave neighs/atom = 213.702 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.171201202626, Press = 8.86150768852465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -158.60222 -158.60222 -299.38561 -299.38561 272.35502 272.35502 448857.64 448857.64 7.6118653 7.6118653 9000 -149.83488 -149.83488 -291.09274 -291.09274 273.27292 273.27292 460638.8 460638.8 23.817856 23.817856 Loop time of 32.1028 on 1 procs for 1000 steps with 4000 atoms Performance: 2.691 ns/day, 8.917 hours/ns, 31.150 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.35 | 31.35 | 31.35 | 0.0 | 97.66 Neigh | 0.31114 | 0.31114 | 0.31114 | 0.0 | 0.97 Comm | 0.08724 | 0.08724 | 0.08724 | 0.0 | 0.27 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 0.31025 | 0.31025 | 0.31025 | 0.0 | 0.97 Other | | 0.04374 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8775 ave 8775 max 8775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 833296 ave 833296 max 833296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 833296 Ave neighs/atom = 208.324 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.105191862014, Press = 8.17879567904122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -149.83488 -149.83488 -291.09274 -291.09274 273.27292 273.27292 460638.8 460638.8 23.817856 23.817856 10000 -145.11212 -145.11212 -285.82564 -285.82564 272.21983 272.21983 472945.47 472945.47 18.359587 18.359587 Loop time of 43.1032 on 1 procs for 1000 steps with 4000 atoms Performance: 2.004 ns/day, 11.973 hours/ns, 23.200 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.048 | 42.048 | 42.048 | 0.0 | 97.55 Neigh | 0.33693 | 0.33693 | 0.33693 | 0.0 | 0.78 Comm | 0.12952 | 0.12952 | 0.12952 | 0.0 | 0.30 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.52272 | 0.52272 | 0.52272 | 0.0 | 1.21 Other | | 0.06563 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8596 ave 8596 max 8596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 811602 ave 811602 max 811602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 811602 Ave neighs/atom = 202.9 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.138918422309, Press = 7.65388806384482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -145.11212 -145.11212 -285.82564 -285.82564 272.21983 272.21983 472945.47 472945.47 18.359587 18.359587 11000 -139.25031 -139.25031 -276.95169 -276.95169 266.39267 266.39267 487825.62 487825.62 -2.2803731 -2.2803731 Loop time of 30.091 on 1 procs for 1000 steps with 4000 atoms Performance: 2.871 ns/day, 8.359 hours/ns, 33.233 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.394 | 29.394 | 29.394 | 0.0 | 97.69 Neigh | 0.231 | 0.231 | 0.231 | 0.0 | 0.77 Comm | 0.086473 | 0.086473 | 0.086473 | 0.0 | 0.29 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 0.34065 | 0.34065 | 0.34065 | 0.0 | 1.13 Other | | 0.03834 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8592 ave 8592 max 8592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 789640 ave 789640 max 789640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 789640 Ave neighs/atom = 197.41 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128432588262, Press = 8.16891273377682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -139.25031 -139.25031 -276.95169 -276.95169 266.39267 266.39267 487825.62 487825.62 -2.2803731 -2.2803731 12000 -131.86331 -131.86331 -273.41578 -273.41578 273.84287 273.84287 496470.1 496470.1 -13.567975 -13.567975 Loop time of 31.7612 on 1 procs for 1000 steps with 4000 atoms Performance: 2.720 ns/day, 8.823 hours/ns, 31.485 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.98 | 30.98 | 30.98 | 0.0 | 97.54 Neigh | 0.29536 | 0.29536 | 0.29536 | 0.0 | 0.93 Comm | 0.10698 | 0.10698 | 0.10698 | 0.0 | 0.34 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.33961 | 0.33961 | 0.33961 | 0.0 | 1.07 Other | | 0.03952 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8524 ave 8524 max 8524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 774148 ave 774148 max 774148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 774148 Ave neighs/atom = 193.537 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.115868338723, Press = 7.16985473034726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -131.86331 -131.86331 -273.41578 -273.41578 273.84287 273.84287 496470.1 496470.1 -13.567975 -13.567975 13000 -124.27666 -124.27666 -266.17353 -266.17353 274.50912 274.50912 506546.92 506546.92 2.1954405 2.1954405 Loop time of 30.5896 on 1 procs for 1000 steps with 4000 atoms Performance: 2.824 ns/day, 8.497 hours/ns, 32.691 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.912 | 29.912 | 29.912 | 0.0 | 97.79 Neigh | 0.20683 | 0.20683 | 0.20683 | 0.0 | 0.68 Comm | 0.11642 | 0.11642 | 0.11642 | 0.0 | 0.38 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.31895 | 0.31895 | 0.31895 | 0.0 | 1.04 Other | | 0.03524 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8481 ave 8481 max 8481 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 760362 ave 760362 max 760362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 760362 Ave neighs/atom = 190.09 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.109272537566, Press = 7.13657658116721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -124.27666 -124.27666 -266.17353 -266.17353 274.50912 274.50912 506546.92 506546.92 2.1954405 2.1954405 14000 -124.78527 -124.78527 -265.04394 -265.04394 271.33991 271.33991 510162.79 510162.79 0.81978621 0.81978621 Loop time of 40.7993 on 1 procs for 1000 steps with 4000 atoms Performance: 2.118 ns/day, 11.333 hours/ns, 24.510 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.905 | 39.905 | 39.905 | 0.0 | 97.81 Neigh | 0.33795 | 0.33795 | 0.33795 | 0.0 | 0.83 Comm | 0.13453 | 0.13453 | 0.13453 | 0.0 | 0.33 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.38283 | 0.38283 | 0.38283 | 0.0 | 0.94 Other | | 0.03876 | | | 0.10 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8388 ave 8388 max 8388 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 752872 ave 752872 max 752872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 752872 Ave neighs/atom = 188.218 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.223770598758, Press = 6.09507773961831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -124.78527 -124.78527 -265.04394 -265.04394 271.33991 271.33991 510162.79 510162.79 0.81978621 0.81978621 15000 -119.67579 -119.67579 -263.33346 -263.33346 277.9155 277.9155 515063.24 515063.24 14.131136 14.131136 Loop time of 27.5792 on 1 procs for 1000 steps with 4000 atoms Performance: 3.133 ns/day, 7.661 hours/ns, 36.259 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.844 | 26.844 | 26.844 | 0.0 | 97.33 Neigh | 0.30583 | 0.30583 | 0.30583 | 0.0 | 1.11 Comm | 0.09182 | 0.09182 | 0.09182 | 0.0 | 0.33 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.28594 | 0.28594 | 0.28594 | 0.0 | 1.04 Other | | 0.05165 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8403 ave 8403 max 8403 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 747052 ave 747052 max 747052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747052 Ave neighs/atom = 186.763 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.128254355867, Press = 5.9497310684336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.44 | 9.44 | 9.44 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -119.67579 -119.67579 -263.33346 -263.33346 277.9155 277.9155 515063.24 515063.24 14.131136 14.131136 16000 -117.47872 -117.47872 -257.6668 -257.6668 271.20336 271.20336 527888.34 527888.34 -10.731793 -10.731793 Loop time of 21.948 on 1 procs for 1000 steps with 4000 atoms Performance: 3.937 ns/day, 6.097 hours/ns, 45.562 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.422 | 21.422 | 21.422 | 0.0 | 97.61 Neigh | 0.16512 | 0.16512 | 0.16512 | 0.0 | 0.75 Comm | 0.071976 | 0.071976 | 0.071976 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.26279 | 0.26279 | 0.26279 | 0.0 | 1.20 Other | | 0.02564 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8340 ave 8340 max 8340 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 733148 ave 733148 max 733148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 733148 Ave neighs/atom = 183.287 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.136180046152, Press = 5.83080401908203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -117.47872 -117.47872 -257.6668 -257.6668 271.20336 271.20336 527888.34 527888.34 -10.731793 -10.731793 17000 -111.94981 -111.94981 -254.19308 -254.19308 275.17926 275.17926 536769.71 536769.71 -1.6674297 -1.6674297 Loop time of 22.8787 on 1 procs for 1000 steps with 4000 atoms Performance: 3.776 ns/day, 6.355 hours/ns, 43.709 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.363 | 22.363 | 22.363 | 0.0 | 97.75 Neigh | 0.1375 | 0.1375 | 0.1375 | 0.0 | 0.60 Comm | 0.11424 | 0.11424 | 0.11424 | 0.0 | 0.50 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23767 | 0.23767 | 0.23767 | 0.0 | 1.04 Other | | 0.02623 | | | 0.11 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8262 ave 8262 max 8262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 720132 ave 720132 max 720132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 720132 Ave neighs/atom = 180.033 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.155658132199, Press = 5.35151268172872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -111.94981 -111.94981 -254.19308 -254.19308 275.17926 275.17926 536769.71 536769.71 -1.6674297 -1.6674297 18000 -116.04214 -116.04214 -255.22077 -255.22077 269.25049 269.25049 537279.17 537279.17 -21.66657 -21.66657 Loop time of 26.5564 on 1 procs for 1000 steps with 4000 atoms Performance: 3.253 ns/day, 7.377 hours/ns, 37.656 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.01 | 26.01 | 26.01 | 0.0 | 97.94 Neigh | 0.19585 | 0.19585 | 0.19585 | 0.0 | 0.74 Comm | 0.071551 | 0.071551 | 0.071551 | 0.0 | 0.27 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23895 | 0.23895 | 0.23895 | 0.0 | 0.90 Other | | 0.04009 | | | 0.15 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8255 ave 8255 max 8255 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 716358 ave 716358 max 716358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 716358 Ave neighs/atom = 179.089 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.198094685426, Press = 4.53498556004515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -116.04214 -116.04214 -255.22077 -255.22077 269.25049 269.25049 537279.17 537279.17 -21.66657 -21.66657 19000 -108.3416 -108.3416 -250.85909 -250.85909 275.70976 275.70976 542088.47 542088.47 25.079362 25.079362 Loop time of 26.2643 on 1 procs for 1000 steps with 4000 atoms Performance: 3.290 ns/day, 7.296 hours/ns, 38.074 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.711 | 25.711 | 25.711 | 0.0 | 97.90 Neigh | 0.18362 | 0.18362 | 0.18362 | 0.0 | 0.70 Comm | 0.071579 | 0.071579 | 0.071579 | 0.0 | 0.27 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.25588 | 0.25588 | 0.25588 | 0.0 | 0.97 Other | | 0.04171 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8250 ave 8250 max 8250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 712382 ave 712382 max 712382 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 712382 Ave neighs/atom = 178.095 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.213038370652, Press = 4.69929400507139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -108.3416 -108.3416 -250.85909 -250.85909 275.70976 275.70976 542088.47 542088.47 25.079362 25.079362 20000 -104.41918 -104.41918 -245.38529 -245.38529 272.70851 272.70851 556507.1 556507.1 20.096563 20.096563 Loop time of 27.562 on 1 procs for 1000 steps with 4000 atoms Performance: 3.135 ns/day, 7.656 hours/ns, 36.282 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.878 | 26.878 | 26.878 | 0.0 | 97.52 Neigh | 0.18448 | 0.18448 | 0.18448 | 0.0 | 0.67 Comm | 0.12218 | 0.12218 | 0.12218 | 0.0 | 0.44 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.33975 | 0.33975 | 0.33975 | 0.0 | 1.23 Other | | 0.03774 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8149 ave 8149 max 8149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699422 ave 699422 max 699422 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699422 Ave neighs/atom = 174.856 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.205342689363, Press = 4.78925348403722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -104.41918 -104.41918 -245.38529 -245.38529 272.70851 272.70851 556507.1 556507.1 20.096563 20.096563 21000 -96.262837 -96.262837 -239.84051 -239.84051 277.76074 277.76074 574563.86 574563.86 -7.9101791 -7.9101791 Loop time of 24.1218 on 1 procs for 1000 steps with 4000 atoms Performance: 3.582 ns/day, 6.700 hours/ns, 41.456 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.476 | 23.476 | 23.476 | 0.0 | 97.32 Neigh | 0.21666 | 0.21666 | 0.21666 | 0.0 | 0.90 Comm | 0.070589 | 0.070589 | 0.070589 | 0.0 | 0.29 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.30648 | 0.30648 | 0.30648 | 0.0 | 1.27 Other | | 0.05157 | | | 0.21 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8024 ave 8024 max 8024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 675028 ave 675028 max 675028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 675028 Ave neighs/atom = 168.757 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.189483787087, Press = 4.53135606301703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -96.262837 -96.262837 -239.84051 -239.84051 277.76074 277.76074 574563.86 574563.86 -7.9101791 -7.9101791 22000 -99.76877 -99.76877 -239.87177 -239.87177 271.03876 271.03876 577038.16 577038.16 -2.220847 -2.220847 Loop time of 21.3025 on 1 procs for 1000 steps with 4000 atoms Performance: 4.056 ns/day, 5.917 hours/ns, 46.943 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.793 | 20.793 | 20.793 | 0.0 | 97.61 Neigh | 0.15768 | 0.15768 | 0.15768 | 0.0 | 0.74 Comm | 0.071033 | 0.071033 | 0.071033 | 0.0 | 0.33 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25521 | 0.25521 | 0.25521 | 0.0 | 1.20 Other | | 0.02584 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7957 ave 7957 max 7957 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 671414 ave 671414 max 671414 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 671414 Ave neighs/atom = 167.853 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.177581807045, Press = 4.18489217709037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -99.76877 -99.76877 -239.87177 -239.87177 271.03876 271.03876 577038.16 577038.16 -2.220847 -2.220847 23000 -97.706836 -97.706836 -235.68348 -235.68348 266.92518 266.92518 591289.51 591289.51 -8.5079493 -8.5079493 Loop time of 20.4162 on 1 procs for 1000 steps with 4000 atoms Performance: 4.232 ns/day, 5.671 hours/ns, 48.981 timesteps/s 95.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.895 | 19.895 | 19.895 | 0.0 | 97.45 Neigh | 0.17746 | 0.17746 | 0.17746 | 0.0 | 0.87 Comm | 0.071879 | 0.071879 | 0.071879 | 0.0 | 0.35 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.24474 | 0.24474 | 0.24474 | 0.0 | 1.20 Other | | 0.02749 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7901 ave 7901 max 7901 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 653344 ave 653344 max 653344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 653344 Ave neighs/atom = 163.336 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106296420316, Press = 4.02885117128729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -97.706836 -97.706836 -235.68348 -235.68348 266.92518 266.92518 591289.51 591289.51 -8.5079493 -8.5079493 24000 -92.397704 -92.397704 -235.19283 -235.19283 276.24686 276.24686 596730.08 596730.08 -4.4018394 -4.4018394 Loop time of 19.8464 on 1 procs for 1000 steps with 4000 atoms Performance: 4.353 ns/day, 5.513 hours/ns, 50.387 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.339 | 19.339 | 19.339 | 0.0 | 97.44 Neigh | 0.15962 | 0.15962 | 0.15962 | 0.0 | 0.80 Comm | 0.068569 | 0.068569 | 0.068569 | 0.0 | 0.35 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 0.24092 | 0.24092 | 0.24092 | 0.0 | 1.21 Other | | 0.03856 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7842 ave 7842 max 7842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 649626 ave 649626 max 649626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 649626 Ave neighs/atom = 162.406 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.093070949475, Press = 4.09700136932058 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -92.397704 -92.397704 -235.19283 -235.19283 276.24686 276.24686 596730.08 596730.08 -4.4018394 -4.4018394 25000 -92.99169 -92.99169 -232.01104 -232.01104 268.94237 268.94237 603264.9 603264.9 6.6603388 6.6603388 Loop time of 20.6928 on 1 procs for 1000 steps with 4000 atoms Performance: 4.175 ns/day, 5.748 hours/ns, 48.326 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.164 | 20.164 | 20.164 | 0.0 | 97.44 Neigh | 0.16589 | 0.16589 | 0.16589 | 0.0 | 0.80 Comm | 0.080115 | 0.080115 | 0.080115 | 0.0 | 0.39 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.25753 | 0.25753 | 0.25753 | 0.0 | 1.24 Other | | 0.02526 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7857 ave 7857 max 7857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 643302 ave 643302 max 643302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 643302 Ave neighs/atom = 160.826 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.119434725373, Press = 3.97851429296362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -92.99169 -92.99169 -232.01104 -232.01104 268.94237 268.94237 603264.9 603264.9 6.6603388 6.6603388 26000 -83.91599 -83.91599 -226.83257 -226.83257 276.48182 276.48182 619004.08 619004.08 -1.3524351 -1.3524351 Loop time of 20.2509 on 1 procs for 1000 steps with 4000 atoms Performance: 4.266 ns/day, 5.625 hours/ns, 49.381 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.735 | 19.735 | 19.735 | 0.0 | 97.45 Neigh | 0.18171 | 0.18171 | 0.18171 | 0.0 | 0.90 Comm | 0.067313 | 0.067313 | 0.067313 | 0.0 | 0.33 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.2417 | 0.2417 | 0.2417 | 0.0 | 1.19 Other | | 0.02514 | | | 0.12 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7749 ave 7749 max 7749 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 628162 ave 628162 max 628162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 628162 Ave neighs/atom = 157.041 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.086512532386, Press = 3.7772532033599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -83.91599 -83.91599 -226.83257 -226.83257 276.48182 276.48182 619004.08 619004.08 -1.3524351 -1.3524351 27000 -82.013502 -82.013502 -223.25667 -223.25667 273.24449 273.24449 632637.05 632637.05 11.010846 11.010846 Loop time of 20.4478 on 1 procs for 1000 steps with 4000 atoms Performance: 4.225 ns/day, 5.680 hours/ns, 48.905 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.927 | 19.927 | 19.927 | 0.0 | 97.45 Neigh | 0.17093 | 0.17093 | 0.17093 | 0.0 | 0.84 Comm | 0.068316 | 0.068316 | 0.068316 | 0.0 | 0.33 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 0.2555 | 0.2555 | 0.2555 | 0.0 | 1.25 Other | | 0.02575 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7717 ave 7717 max 7717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 619390 ave 619390 max 619390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 619390 Ave neighs/atom = 154.847 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.122810671597, Press = 3.87606309424819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -82.013502 -82.013502 -223.25667 -223.25667 273.24449 273.24449 632637.05 632637.05 11.010846 11.010846 28000 -74.458844 -74.458844 -214.77723 -214.77723 271.45544 271.45544 661333.94 661333.94 5.3157206 5.3157206 Loop time of 18.9196 on 1 procs for 1000 steps with 4000 atoms Performance: 4.567 ns/day, 5.255 hours/ns, 52.855 timesteps/s 93.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.414 | 18.414 | 18.414 | 0.0 | 97.33 Neigh | 0.18712 | 0.18712 | 0.18712 | 0.0 | 0.99 Comm | 0.067816 | 0.067816 | 0.067816 | 0.0 | 0.36 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22392 | 0.22392 | 0.22392 | 0.0 | 1.18 Other | | 0.02648 | | | 0.14 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7581 ave 7581 max 7581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 590986 ave 590986 max 590986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 590986 Ave neighs/atom = 147.746 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.132511029978, Press = 3.91428032324655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -74.458844 -74.458844 -214.77723 -214.77723 271.45544 271.45544 661333.94 661333.94 5.3157206 5.3157206 29000 -60.538906 -60.538906 -204.55538 -204.55538 278.60964 278.60964 696195.28 696195.28 21.097487 21.097487 Loop time of 18.5759 on 1 procs for 1000 steps with 4000 atoms Performance: 4.651 ns/day, 5.160 hours/ns, 53.833 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.065 | 18.065 | 18.065 | 0.0 | 97.25 Neigh | 0.1817 | 0.1817 | 0.1817 | 0.0 | 0.98 Comm | 0.064738 | 0.064738 | 0.064738 | 0.0 | 0.35 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.23916 | 0.23916 | 0.23916 | 0.0 | 1.29 Other | | 0.02505 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7449 ave 7449 max 7449 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 564786 ave 564786 max 564786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 564786 Ave neighs/atom = 141.196 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.191613167712, Press = 4.39850753800945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.442 | 9.442 | 9.442 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -60.538906 -60.538906 -204.55538 -204.55538 278.60964 278.60964 696195.28 696195.28 21.097487 21.097487 30000 -62.001668 -62.001668 -198.8677 -198.8677 264.77662 264.77662 727969.24 727969.24 4.4521999 4.4521999 Loop time of 18.8042 on 1 procs for 1000 steps with 4000 atoms Performance: 4.595 ns/day, 5.223 hours/ns, 53.180 timesteps/s 86.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.212 | 18.212 | 18.212 | 0.0 | 96.85 Neigh | 0.23157 | 0.23157 | 0.23157 | 0.0 | 1.23 Comm | 0.090589 | 0.090589 | 0.090589 | 0.0 | 0.48 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24458 | 0.24458 | 0.24458 | 0.0 | 1.30 Other | | 0.02496 | | | 0.13 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7269 ave 7269 max 7269 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 540028 ave 540028 max 540028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 540028 Ave neighs/atom = 135.007 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.202654715205, Press = 4.67824175928366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -62.001668 -62.001668 -198.8677 -198.8677 264.77662 264.77662 727969.24 727969.24 4.4521999 4.4521999 31000 -49.018365 -49.018365 -190.35938 -190.35938 273.43378 273.43378 766152.83 766152.83 27.518687 27.518687 Loop time of 17.2938 on 1 procs for 1000 steps with 4000 atoms Performance: 4.996 ns/day, 4.804 hours/ns, 57.824 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.769 | 16.769 | 16.769 | 0.0 | 96.96 Neigh | 0.17712 | 0.17712 | 0.17712 | 0.0 | 1.02 Comm | 0.062451 | 0.062451 | 0.062451 | 0.0 | 0.36 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24815 | 0.24815 | 0.24815 | 0.0 | 1.43 Other | | 0.03756 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7196 ave 7196 max 7196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516926 ave 516926 max 516926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516926 Ave neighs/atom = 129.232 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.146285496327, Press = 5.10658087023027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -49.018365 -49.018365 -190.35938 -190.35938 273.43378 273.43378 766152.83 766152.83 27.518687 27.518687 32000 -40.640792 -40.640792 -182.77996 -182.77996 274.97786 274.97786 807705.05 807705.05 18.362634 18.362634 Loop time of 16.8877 on 1 procs for 1000 steps with 4000 atoms Performance: 5.116 ns/day, 4.691 hours/ns, 59.215 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.361 | 16.361 | 16.361 | 0.0 | 96.88 Neigh | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.94 Comm | 0.068073 | 0.068073 | 0.068073 | 0.0 | 0.40 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.27127 | 0.27127 | 0.27127 | 0.0 | 1.61 Other | | 0.02836 | | | 0.17 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6981 ave 6981 max 6981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 490952 ave 490952 max 490952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 490952 Ave neighs/atom = 122.738 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.114639109614, Press = 5.43576228252894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -40.640792 -40.640792 -182.77996 -182.77996 274.97786 274.97786 807705.05 807705.05 18.362634 18.362634 33000 -34.254187 -34.254187 -174.23157 -174.23157 270.79574 270.79574 864080.98 864080.98 25.791112 25.791112 Loop time of 16.355 on 1 procs for 1000 steps with 4000 atoms Performance: 5.283 ns/day, 4.543 hours/ns, 61.144 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.828 | 15.828 | 15.828 | 0.0 | 96.78 Neigh | 0.16432 | 0.16432 | 0.16432 | 0.0 | 1.00 Comm | 0.072963 | 0.072963 | 0.072963 | 0.0 | 0.45 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25192 | 0.25192 | 0.25192 | 0.0 | 1.54 Other | | 0.03753 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6765 ave 6765 max 6765 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462440 ave 462440 max 462440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462440 Ave neighs/atom = 115.61 Neighbor list builds = 7 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.106153619692, Press = 6.01147283205493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -34.254187 -34.254187 -174.23157 -174.23157 270.79574 270.79574 864080.98 864080.98 25.791112 25.791112 34000 -22.698741 -22.698741 -164.27213 -164.27213 273.88331 273.88331 934771.89 934771.89 14.476612 14.476612 Loop time of 14.6809 on 1 procs for 1000 steps with 4000 atoms Performance: 5.885 ns/day, 4.078 hours/ns, 68.116 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.106 | 14.106 | 14.106 | 0.0 | 96.08 Neigh | 0.22825 | 0.22825 | 0.22825 | 0.0 | 1.55 Comm | 0.07162 | 0.07162 | 0.07162 | 0.0 | 0.49 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 0.25108 | 0.25108 | 0.25108 | 0.0 | 1.71 Other | | 0.02415 | | | 0.16 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6547 ave 6547 max 6547 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 428026 ave 428026 max 428026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 428026 Ave neighs/atom = 107.007 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.102605360218, Press = 6.65088707467741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.445 | 9.445 | 9.445 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -22.698741 -22.698741 -164.27213 -164.27213 273.88331 273.88331 934771.89 934771.89 14.476612 14.476612 35000 -13.943111 -13.943111 -154.3602 -154.3602 271.64639 271.64639 1014089.9 1014089.9 46.674008 46.674008 Loop time of 12.8827 on 1 procs for 1000 steps with 4000 atoms Performance: 6.707 ns/day, 3.579 hours/ns, 77.623 timesteps/s 95.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.424 | 12.424 | 12.424 | 0.0 | 96.44 Neigh | 0.15202 | 0.15202 | 0.15202 | 0.0 | 1.18 Comm | 0.05702 | 0.05702 | 0.05702 | 0.0 | 0.44 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.2251 | 0.2251 | 0.2251 | 0.0 | 1.75 Other | | 0.02436 | | | 0.19 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6355 ave 6355 max 6355 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 397318 ave 397318 max 397318 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 397318 Ave neighs/atom = 99.3295 Neighbor list builds = 8 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.084974114663, Press = 7.35201779294383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13.943111 -13.943111 -154.3602 -154.3602 271.64639 271.64639 1014089.9 1014089.9 46.674008 46.674008 36000 0.57881908 0.57881908 -142.04278 -142.04278 275.91116 275.91116 1122982.2 1122982.2 36.299305 36.299305 Loop time of 11.6026 on 1 procs for 1000 steps with 4000 atoms Performance: 7.447 ns/day, 3.223 hours/ns, 86.187 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.138 | 11.138 | 11.138 | 0.0 | 95.99 Neigh | 0.15798 | 0.15798 | 0.15798 | 0.0 | 1.36 Comm | 0.056169 | 0.056169 | 0.056169 | 0.0 | 0.48 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.22735 | 0.22735 | 0.22735 | 0.0 | 1.96 Other | | 0.02357 | | | 0.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6144 ave 6144 max 6144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 361504 ave 361504 max 361504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 361504 Ave neighs/atom = 90.376 Neighbor list builds = 9 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.108689425049, Press = 8.23782543734262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.448 | 9.448 | 9.448 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 0.57881908 0.57881908 -142.04278 -142.04278 275.91116 275.91116 1122982.2 1122982.2 36.299305 36.299305 37000 11.465624 11.465624 -132.63574 -132.63574 278.77387 278.77387 1248846.3 1248846.3 38.683775 38.683775 Loop time of 10.4733 on 1 procs for 1000 steps with 4000 atoms Performance: 8.250 ns/day, 2.909 hours/ns, 95.480 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9893 | 9.9893 | 9.9893 | 0.0 | 95.38 Neigh | 0.18052 | 0.18052 | 0.18052 | 0.0 | 1.72 Comm | 0.05513 | 0.05513 | 0.05513 | 0.0 | 0.53 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.22516 | 0.22516 | 0.22516 | 0.0 | 2.15 Other | | 0.02319 | | | 0.22 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5856 ave 5856 max 5856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 328126 ave 328126 max 328126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 328126 Ave neighs/atom = 82.0315 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.136227116587, Press = 9.06609010568663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.452 | 9.452 | 9.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 11.465624 11.465624 -132.63574 -132.63574 278.77387 278.77387 1248846.3 1248846.3 38.683775 38.683775 38000 15.917591 15.917591 -122.4866 -122.4866 267.75229 267.75229 1404741.1 1404741.1 39.799794 39.799794 Loop time of 9.88074 on 1 procs for 1000 steps with 4000 atoms Performance: 8.744 ns/day, 2.745 hours/ns, 101.207 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3964 | 9.3964 | 9.3964 | 0.0 | 95.10 Neigh | 0.17612 | 0.17612 | 0.17612 | 0.0 | 1.78 Comm | 0.051117 | 0.051117 | 0.051117 | 0.0 | 0.52 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.23478 | 0.23478 | 0.23478 | 0.0 | 2.38 Other | | 0.02224 | | | 0.23 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5586 ave 5586 max 5586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 293510 ave 293510 max 293510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 293510 Ave neighs/atom = 73.3775 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.142195478306, Press = 9.92369171870718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.452 | 9.452 | 9.452 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 15.917591 15.917591 -122.4866 -122.4866 267.75229 267.75229 1404741.1 1404741.1 39.799794 39.799794 39000 29.060742 29.060742 -110.5595 -110.5595 270.10482 270.10482 1593482.8 1593482.8 35.503084 35.503084 Loop time of 9.08855 on 1 procs for 1000 steps with 4000 atoms Performance: 9.506 ns/day, 2.525 hours/ns, 110.029 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5877 | 8.5877 | 8.5877 | 0.0 | 94.49 Neigh | 0.19758 | 0.19758 | 0.19758 | 0.0 | 2.17 Comm | 0.061775 | 0.061775 | 0.061775 | 0.0 | 0.68 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.21938 | 0.21938 | 0.21938 | 0.0 | 2.41 Other | | 0.02202 | | | 0.24 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5347 ave 5347 max 5347 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 263802 ave 263802 max 263802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 263802 Ave neighs/atom = 65.9505 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.090160651299, Press = 10.7681949718182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.456 | 9.456 | 9.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 29.060742 29.060742 -110.5595 -110.5595 270.10482 270.10482 1593482.8 1593482.8 35.503084 35.503084 40000 42.298289 42.298289 -99.813729 -99.813729 274.92533 274.92533 1810494.4 1810494.4 32.629793 32.629793 Loop time of 8.81748 on 1 procs for 1000 steps with 4000 atoms Performance: 9.799 ns/day, 2.449 hours/ns, 113.411 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.2936 | 8.2936 | 8.2936 | 0.0 | 94.06 Neigh | 0.18143 | 0.18143 | 0.18143 | 0.0 | 2.06 Comm | 0.064127 | 0.064127 | 0.064127 | 0.0 | 0.73 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.25595 | 0.25595 | 0.25595 | 0.0 | 2.90 Other | | 0.02236 | | | 0.25 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5144 ave 5144 max 5144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 234322 ave 234322 max 234322 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 234322 Ave neighs/atom = 58.5805 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.107794761623, Press = 11.4813268000533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.456 | 9.456 | 9.456 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 42.298289 42.298289 -99.813729 -99.813729 274.92533 274.92533 1810494.4 1810494.4 32.629793 32.629793 41000 51.680309 51.680309 -90.666883 -90.666883 275.3803 275.3803 2054176.1 2054176.1 35.345427 35.345427 Loop time of 7.55871 on 1 procs for 1000 steps with 4000 atoms Performance: 11.431 ns/day, 2.100 hours/ns, 132.298 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0317 | 7.0317 | 7.0317 | 0.0 | 93.03 Neigh | 0.16596 | 0.16596 | 0.16596 | 0.0 | 2.20 Comm | 0.057658 | 0.057658 | 0.057658 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.26911 | 0.26911 | 0.26911 | 0.0 | 3.56 Other | | 0.03423 | | | 0.45 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4875 ave 4875 max 4875 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 209424 ave 209424 max 209424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 209424 Ave neighs/atom = 52.356 Neighbor list builds = 12 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.092369310378, Press = 12.0493757138449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.46 | 9.46 | 9.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 51.680309 51.680309 -90.666883 -90.666883 275.3803 275.3803 2054176.1 2054176.1 35.345427 35.345427 42000 58.845532 58.845532 -80.456453 -80.456453 269.48914 269.48914 2375876.7 2375876.7 35.10721 35.10721 Loop time of 7.12817 on 1 procs for 1000 steps with 4000 atoms Performance: 12.121 ns/day, 1.980 hours/ns, 140.288 timesteps/s 90.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6387 | 6.6387 | 6.6387 | 0.0 | 93.13 Neigh | 0.16305 | 0.16305 | 0.16305 | 0.0 | 2.29 Comm | 0.06298 | 0.06298 | 0.06298 | 0.0 | 0.88 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.24109 | 0.24109 | 0.24109 | 0.0 | 3.38 Other | | 0.02229 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4615 ave 4615 max 4615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 183244 ave 183244 max 183244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 183244 Ave neighs/atom = 45.811 Neighbor list builds = 13 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.094776244078, Press = 12.7035891036213 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.46 | 9.46 | 9.46 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 58.845532 58.845532 -80.456453 -80.456453 269.48914 269.48914 2375876.7 2375876.7 35.10721 35.10721 43000 68.965121 68.965121 -71.997565 -71.997565 272.70187 272.70187 2746592.3 2746592.3 29.663583 29.663583 Loop time of 6.29689 on 1 procs for 1000 steps with 4000 atoms Performance: 13.721 ns/day, 1.749 hours/ns, 158.809 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7743 | 5.7743 | 5.7743 | 0.0 | 91.70 Neigh | 0.18244 | 0.18244 | 0.18244 | 0.0 | 2.90 Comm | 0.054889 | 0.054889 | 0.054889 | 0.0 | 0.87 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.2509 | 0.2509 | 0.2509 | 0.0 | 3.98 Other | | 0.03429 | | | 0.54 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4333 ave 4333 max 4333 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 159546 ave 159546 max 159546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 159546 Ave neighs/atom = 39.8865 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.088588312685, Press = 13.2161644544749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.465 | 9.465 | 9.465 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 68.965121 68.965121 -71.997565 -71.997565 272.70187 272.70187 2746592.3 2746592.3 29.663583 29.663583 44000 76.158937 76.158937 -64.386593 -64.386593 271.89486 271.89486 3174827.6 3174827.6 29.069493 29.069493 Loop time of 5.24497 on 1 procs for 1000 steps with 4000 atoms Performance: 16.473 ns/day, 1.457 hours/ns, 190.659 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.8036 | 4.8036 | 4.8036 | 0.0 | 91.59 Neigh | 0.15836 | 0.15836 | 0.15836 | 0.0 | 3.02 Comm | 0.039573 | 0.039573 | 0.039573 | 0.0 | 0.75 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.2227 | 0.2227 | 0.2227 | 0.0 | 4.25 Other | | 0.02064 | | | 0.39 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4132 ave 4132 max 4132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 140196 ave 140196 max 140196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 140196 Ave neighs/atom = 35.049 Neighbor list builds = 14 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.086781704883, Press = 13.6126126031515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.47 | 9.47 | 9.47 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 76.158937 76.158937 -64.386593 -64.386593 271.89486 271.89486 3174827.6 3174827.6 29.069493 29.069493 45000 86.574603 86.574603 -57.640711 -57.640711 278.99431 278.99431 3705997.1 3705997.1 26.960802 26.960802 Loop time of 6.83182 on 1 procs for 1000 steps with 4000 atoms Performance: 12.647 ns/day, 1.898 hours/ns, 146.374 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1945 | 6.1945 | 6.1945 | 0.0 | 90.67 Neigh | 0.2278 | 0.2278 | 0.2278 | 0.0 | 3.33 Comm | 0.065116 | 0.065116 | 0.065116 | 0.0 | 0.95 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.32345 | 0.32345 | 0.32345 | 0.0 | 4.73 Other | | 0.02091 | | | 0.31 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3897 ave 3897 max 3897 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 121368 ave 121368 max 121368 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 121368 Ave neighs/atom = 30.342 Neighbor list builds = 16 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.099526361256, Press = 13.9752578779745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.476 | 9.476 | 9.476 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 86.574603 86.574603 -57.640711 -57.640711 278.99431 278.99431 3705997.1 3705997.1 26.960802 26.960802 46000 91.189197 91.189197 -50.476999 -50.476999 274.06286 274.06286 4314649.6 4314649.6 23.750889 23.750889 Loop time of 4.50935 on 1 procs for 1000 steps with 4000 atoms Performance: 19.160 ns/day, 1.253 hours/ns, 221.761 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0376 | 4.0376 | 4.0376 | 0.0 | 89.54 Neigh | 0.15892 | 0.15892 | 0.15892 | 0.0 | 3.52 Comm | 0.036517 | 0.036517 | 0.036517 | 0.0 | 0.81 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.25627 | 0.25627 | 0.25627 | 0.0 | 5.68 Other | | 0.01997 | | | 0.44 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3648 ave 3648 max 3648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 105330 ave 105330 max 105330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 105330 Ave neighs/atom = 26.3325 Neighbor list builds = 17 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.080141730513, Press = 14.2220846471953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.482 | 9.482 | 9.482 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 91.189197 91.189197 -50.476999 -50.476999 274.06286 274.06286 4314649.6 4314649.6 23.750889 23.750889 47000 97.360389 97.360389 -44.566683 -44.566683 274.56754 274.56754 5050410.9 5050410.9 21.50234 21.50234 Loop time of 4.05939 on 1 procs for 1000 steps with 4000 atoms Performance: 21.284 ns/day, 1.128 hours/ns, 246.342 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.5627 | 3.5627 | 3.5627 | 0.0 | 87.76 Neigh | 0.17132 | 0.17132 | 0.17132 | 0.0 | 4.22 Comm | 0.034777 | 0.034777 | 0.034777 | 0.0 | 0.86 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27099 | 0.27099 | 0.27099 | 0.0 | 6.68 Other | | 0.01959 | | | 0.48 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3459 ave 3459 max 3459 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 91344 ave 91344 max 91344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 91344 Ave neighs/atom = 22.836 Neighbor list builds = 18 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.08034291175, Press = 14.4150260979403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.489 | 9.489 | 9.489 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 97.360389 97.360389 -44.566683 -44.566683 274.56754 274.56754 5050410.9 5050410.9 21.50234 21.50234 48000 101.80245 101.80245 -39.255304 -39.255304 272.88579 272.88579 5931401.5 5931401.5 19.894111 19.894111 Loop time of 3.55273 on 1 procs for 1000 steps with 4000 atoms Performance: 24.319 ns/day, 0.987 hours/ns, 281.473 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 3.1155 | 3.1155 | 3.1155 | 0.0 | 87.69 Neigh | 0.14552 | 0.14552 | 0.14552 | 0.0 | 4.10 Comm | 0.033535 | 0.033535 | 0.033535 | 0.0 | 0.94 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.22988 | 0.22988 | 0.22988 | 0.0 | 6.47 Other | | 0.02829 | | | 0.80 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3222 ave 3222 max 3222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 78814 ave 78814 max 78814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 78814 Ave neighs/atom = 19.7035 Neighbor list builds = 19 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.081452640037, Press = 14.5497364001705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.496 | 9.496 | 9.496 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 101.80245 101.80245 -39.255304 -39.255304 272.88579 272.88579 5931401.5 5931401.5 19.894111 19.894111 49000 108.06004 108.06004 -35.222262 -35.222262 277.18933 277.18933 6975844.6 6975844.6 16.806419 16.806419 Loop time of 3.02047 on 1 procs for 1000 steps with 4000 atoms Performance: 28.605 ns/day, 0.839 hours/ns, 331.074 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.5613 | 2.5613 | 2.5613 | 0.0 | 84.80 Neigh | 0.17264 | 0.17264 | 0.17264 | 0.0 | 5.72 Comm | 0.030058 | 0.030058 | 0.030058 | 0.0 | 1.00 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.23899 | 0.23899 | 0.23899 | 0.0 | 7.91 Other | | 0.01741 | | | 0.58 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2999 ave 2999 max 2999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 67198 ave 67198 max 67198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 67198 Ave neighs/atom = 16.7995 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.063302927823, Press = 14.6229054464732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.505 | 9.505 | 9.505 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 108.06004 108.06004 -35.222262 -35.222262 277.18933 277.18933 6975844.6 6975844.6 16.806419 16.806419 50000 108.46899 108.46899 -30.432972 -30.432972 268.71526 268.71526 8217946.9 8217946.9 15.117281 15.117281 Loop time of 2.87328 on 1 procs for 1000 steps with 4000 atoms Performance: 30.070 ns/day, 0.798 hours/ns, 348.034 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.4226 | 2.4226 | 2.4226 | 0.0 | 84.32 Neigh | 0.14936 | 0.14936 | 0.14936 | 0.0 | 5.20 Comm | 0.03072 | 0.03072 | 0.03072 | 0.0 | 1.07 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.2521 | 0.2521 | 0.2521 | 0.0 | 8.77 Other | | 0.01844 | | | 0.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2851 ave 2851 max 2851 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 57718 ave 57718 max 57718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 57718 Ave neighs/atom = 14.4295 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.055460709072, Press = 14.6469811002052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.513 | 9.513 | 9.513 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 108.46899 108.46899 -30.432972 -30.432972 268.71526 268.71526 8217946.9 8217946.9 15.117281 15.117281 51000 114.93238 114.93238 -26.164828 -26.164828 272.96211 272.96211 9696057.2 9696057.2 12.619385 12.619385 Loop time of 2.79726 on 1 procs for 1000 steps with 4000 atoms Performance: 30.887 ns/day, 0.777 hours/ns, 357.493 timesteps/s 88.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2.2901 | 2.2901 | 2.2901 | 0.0 | 81.87 Neigh | 0.15191 | 0.15191 | 0.15191 | 0.0 | 5.43 Comm | 0.044326 | 0.044326 | 0.044326 | 0.0 | 1.58 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.29118 | 0.29118 | 0.29118 | 0.0 | 10.41 Other | | 0.01967 | | | 0.70 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2706 ave 2706 max 2706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 49800 ave 49800 max 49800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 49800 Ave neighs/atom = 12.45 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.046557163295, Press = 14.6281704066321 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.522 | 9.522 | 9.522 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 114.93238 114.93238 -26.164828 -26.164828 272.96211 272.96211 9696057.2 9696057.2 12.619385 12.619385 52000 118.74957 118.74957 -22.521138 -22.521138 273.29776 273.29776 11460868 11460868 11.276109 11.276109 Loop time of 2.20296 on 1 procs for 1000 steps with 4000 atoms Performance: 39.220 ns/day, 0.612 hours/ns, 453.934 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.7789 | 1.7789 | 1.7789 | 0.0 | 80.75 Neigh | 0.13056 | 0.13056 | 0.13056 | 0.0 | 5.93 Comm | 0.027784 | 0.027784 | 0.027784 | 0.0 | 1.26 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.24752 | 0.24752 | 0.24752 | 0.0 | 11.24 Other | | 0.01816 | | | 0.82 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2543 ave 2543 max 2543 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 42416 ave 42416 max 42416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 42416 Ave neighs/atom = 10.604 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.044333968371, Press = 14.5736739375067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.543 | 9.543 | 9.543 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 118.74957 118.74957 -22.521138 -22.521138 273.29776 273.29776 11460868 11460868 11.276109 11.276109 53000 121.83804 121.83804 -19.456997 -19.456997 273.34483 273.34483 13538585 13538585 9.6886985 9.6886985 Loop time of 2.43671 on 1 procs for 1000 steps with 4000 atoms Performance: 35.458 ns/day, 0.677 hours/ns, 410.389 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.9227 | 1.9227 | 1.9227 | 0.0 | 78.91 Neigh | 0.18345 | 0.18345 | 0.18345 | 0.0 | 7.53 Comm | 0.027717 | 0.027717 | 0.027717 | 0.0 | 1.14 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.28363 | 0.28363 | 0.28363 | 0.0 | 11.64 Other | | 0.01911 | | | 0.78 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2410 ave 2410 max 2410 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 36158 ave 36158 max 36158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 36158 Ave neighs/atom = 9.0395 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.017576142855, Press = 14.4851115589375 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.554 | 9.554 | 9.554 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 121.83804 121.83804 -19.456997 -19.456997 273.34483 273.34483 13538585 13538585 9.6886985 9.6886985 54000 125.94326 125.94326 -17.45868 -17.45868 277.42077 277.42077 16017814 16017814 8.6846415 8.6846415 Loop time of 2.06925 on 1 procs for 1000 steps with 4000 atoms Performance: 41.754 ns/day, 0.575 hours/ns, 483.266 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.6434 | 1.6434 | 1.6434 | 0.0 | 79.42 Neigh | 0.12208 | 0.12208 | 0.12208 | 0.0 | 5.90 Comm | 0.025593 | 0.025593 | 0.025593 | 0.0 | 1.24 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.26064 | 0.26064 | 0.26064 | 0.0 | 12.60 Other | | 0.01751 | | | 0.85 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2262 ave 2262 max 2262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 30654 ave 30654 max 30654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 30654 Ave neighs/atom = 7.6635 Neighbor list builds = 26 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.015979027729, Press = 14.3731634768527 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.579 | 9.579 | 9.579 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 125.94326 125.94326 -17.45868 -17.45868 277.42077 277.42077 16017814 16017814 8.6846415 8.6846415 55000 129.31222 129.31222 -14.911396 -14.911396 279.01036 279.01036 18958657 18958657 7.3553753 7.3553753 Loop time of 1.98331 on 1 procs for 1000 steps with 4000 atoms Performance: 43.564 ns/day, 0.551 hours/ns, 504.207 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.5702 | 1.5702 | 1.5702 | 0.0 | 79.17 Neigh | 0.1276 | 0.1276 | 0.1276 | 0.0 | 6.43 Comm | 0.036508 | 0.036508 | 0.036508 | 0.0 | 1.84 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.23161 | 0.23161 | 0.23161 | 0.0 | 11.68 Other | | 0.0174 | | | 0.88 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2134 ave 2134 max 2134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 25970 ave 25970 max 25970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 25970 Ave neighs/atom = 6.4925 Neighbor list builds = 27 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.022536080657, Press = 14.2407299125169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.593 | 9.593 | 9.593 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 129.31222 129.31222 -14.911396 -14.911396 279.01036 279.01036 18958657 18958657 7.3553753 7.3553753 56000 129.12516 129.12516 -12.590969 -12.590969 274.15946 274.15946 22427328 22427328 6.1576754 6.1576754 Loop time of 1.78203 on 1 procs for 1000 steps with 4000 atoms Performance: 48.484 ns/day, 0.495 hours/ns, 561.158 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.3626 | 1.3626 | 1.3626 | 0.0 | 76.46 Neigh | 0.095864 | 0.095864 | 0.095864 | 0.0 | 5.38 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 1.40 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 0.25714 | 0.25714 | 0.25714 | 0.0 | 14.43 Other | | 0.04134 | | | 2.32 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1976 ave 1976 max 1976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 22170 ave 22170 max 22170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 22170 Ave neighs/atom = 5.5425 Neighbor list builds = 28 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.012909357173, Press = 14.0909353615471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.623 | 9.623 | 9.623 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 129.12516 129.12516 -12.590969 -12.590969 274.15946 274.15946 22427328 22427328 6.1576754 6.1576754 57000 132.71967 132.71967 -10.911274 -10.911274 277.86381 277.86381 26552791 26552791 5.4553138 5.4553138 Loop time of 1.4215 on 1 procs for 1000 steps with 4000 atoms Performance: 60.781 ns/day, 0.395 hours/ns, 703.483 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1.0641 | 1.0641 | 1.0641 | 0.0 | 74.86 Neigh | 0.091513 | 0.091513 | 0.091513 | 0.0 | 6.44 Comm | 0.022639 | 0.022639 | 0.022639 | 0.0 | 1.59 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.22612 | 0.22612 | 0.22612 | 0.0 | 15.91 Other | | 0.01706 | | | 1.20 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1831 ave 1831 max 1831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 18830 ave 18830 max 18830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 18830 Ave neighs/atom = 4.7075 Neighbor list builds = 30 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.009972166344, Press = 13.92950219488 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.656 | 9.656 | 9.656 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 132.71967 132.71967 -10.911274 -10.911274 277.86381 277.86381 26552791 26552791 5.4553138 5.4553138 58000 126.85893 126.85893 -9.5122196 -9.5122196 263.81924 263.81924 31469494 31469494 4.3601858 4.3601858 Loop time of 1.24087 on 1 procs for 1000 steps with 4000 atoms Performance: 69.629 ns/day, 0.345 hours/ns, 805.887 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.86596 | 0.86596 | 0.86596 | 0.0 | 69.79 Neigh | 0.084068 | 0.084068 | 0.084068 | 0.0 | 6.77 Comm | 0.028785 | 0.028785 | 0.028785 | 0.0 | 2.32 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.24621 | 0.24621 | 0.24621 | 0.0 | 19.84 Other | | 0.01579 | | | 1.27 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1702 ave 1702 max 1702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 15922 ave 15922 max 15922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 15922 Ave neighs/atom = 3.9805 Neighbor list builds = 31 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.984709445929, Press = 13.7593550248585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.692 | 9.692 | 9.692 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 126.85893 126.85893 -9.5122196 -9.5122196 263.81924 263.81924 31469494 31469494 4.3601858 4.3601858 59000 132.05575 132.05575 -7.8161624 -7.8161624 270.59169 270.59169 37260077 37260077 3.8319584 3.8319584 Loop time of 1.23731 on 1 procs for 1000 steps with 4000 atoms Performance: 69.829 ns/day, 0.344 hours/ns, 808.206 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.87419 | 0.87419 | 0.87419 | 0.0 | 70.65 Neigh | 0.083022 | 0.083022 | 0.083022 | 0.0 | 6.71 Comm | 0.020298 | 0.020298 | 0.020298 | 0.0 | 1.64 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.24335 | 0.24335 | 0.24335 | 0.0 | 19.67 Other | | 0.0164 | | | 1.33 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1605 ave 1605 max 1605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 13438 ave 13438 max 13438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 13438 Ave neighs/atom = 3.3595 Neighbor list builds = 32 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.964130465951, Press = 13.5816758114734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.733 | 9.733 | 9.733 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 132.05575 132.05575 -7.8161624 -7.8161624 270.59169 270.59169 37260077 37260077 3.8319584 3.8319584 60000 133.98171 133.98171 -6.9053596 -6.9053596 272.55559 272.55559 44083589 44083589 3.2139454 3.2139454 Loop time of 1.29014 on 1 procs for 1000 steps with 4000 atoms Performance: 66.969 ns/day, 0.358 hours/ns, 775.107 timesteps/s 85.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.92665 | 0.92665 | 0.92665 | 0.0 | 71.83 Neigh | 0.0813 | 0.0813 | 0.0813 | 0.0 | 6.30 Comm | 0.020527 | 0.020527 | 0.020527 | 0.0 | 1.59 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.24397 | 0.24397 | 0.24397 | 0.0 | 18.91 Other | | 0.01765 | | | 1.37 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1507 ave 1507 max 1507 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 11438 ave 11438 max 11438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 11438 Ave neighs/atom = 2.8595 Neighbor list builds = 33 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.954600405874, Press = 13.3988690526214 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.777 | 9.777 | 9.777 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 133.98171 133.98171 -6.9053596 -6.9053596 272.55559 272.55559 44083589 44083589 3.2139454 3.2139454 61000 135.25291 135.25291 -5.8896084 -5.8896084 273.04976 273.04976 52189034 52189034 2.7787456 2.7787456 Loop time of 1.14112 on 1 procs for 1000 steps with 4000 atoms Performance: 75.715 ns/day, 0.317 hours/ns, 876.328 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.7847 | 0.7847 | 0.7847 | 0.0 | 68.77 Neigh | 0.085835 | 0.085835 | 0.085835 | 0.0 | 7.52 Comm | 0.019608 | 0.019608 | 0.019608 | 0.0 | 1.72 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.23394 | 0.23394 | 0.23394 | 0.0 | 20.50 Other | | 0.017 | | | 1.49 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1420 ave 1420 max 1420 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 9648 ave 9648 max 9648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 9648 Ave neighs/atom = 2.412 Neighbor list builds = 35 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.957197916836, Press = 13.2136497117335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.825 | 9.825 | 9.825 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 135.25291 135.25291 -5.8896084 -5.8896084 273.04976 273.04976 52189034 52189034 2.7787456 2.7787456 62000 137.77374 137.77374 -5.0278431 -5.0278431 276.25934 276.25934 61750627 61750627 2.3720291 2.3720291 Loop time of 1.02782 on 1 procs for 1000 steps with 4000 atoms Performance: 84.062 ns/day, 0.286 hours/ns, 972.937 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.67597 | 0.67597 | 0.67597 | 0.0 | 65.77 Neigh | 0.08426 | 0.08426 | 0.08426 | 0.0 | 8.20 Comm | 0.019039 | 0.019039 | 0.019039 | 0.0 | 1.85 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.23162 | 0.23162 | 0.23162 | 0.0 | 22.53 Other | | 0.0169 | | | 1.64 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1345 ave 1345 max 1345 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 8064 ave 8064 max 8064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 8064 Ave neighs/atom = 2.016 Neighbor list builds = 37 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.963794964651, Press = 13.0269506408502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.906 | 9.906 | 9.906 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 137.77374 137.77374 -5.0278431 -5.0278431 276.25934 276.25934 61750627 61750627 2.3720291 2.3720291 63000 138.47806 138.47806 -4.4413737 -4.4413737 276.48734 276.48734 72976234 72976234 2.0219824 2.0219824 Loop time of 1.07038 on 1 procs for 1000 steps with 4000 atoms Performance: 80.719 ns/day, 0.297 hours/ns, 934.246 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.64712 | 0.64712 | 0.64712 | 0.0 | 60.46 Neigh | 0.11218 | 0.11218 | 0.11218 | 0.0 | 10.48 Comm | 0.04337 | 0.04337 | 0.04337 | 0.0 | 4.05 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.25109 | 0.25109 | 0.25109 | 0.0 | 23.46 Other | | 0.01657 | | | 1.55 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1233 ave 1233 max 1233 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 6798 ave 6798 max 6798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6798 Ave neighs/atom = 1.6995 Neighbor list builds = 39 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939557034677, Press = 12.8397613965061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.966 | 9.966 | 9.966 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 138.47806 138.47806 -4.4413737 -4.4413737 276.48734 276.48734 72976234 72976234 2.0219824 2.0219824 64000 137.01363 137.01363 -4.0713903 -4.0713903 272.93854 272.93854 86312817 86312817 1.6996456 1.6996456 Loop time of 1.08474 on 1 procs for 1000 steps with 4000 atoms Performance: 79.651 ns/day, 0.301 hours/ns, 921.883 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.69489 | 0.69489 | 0.69489 | 0.0 | 64.06 Neigh | 0.088379 | 0.088379 | 0.088379 | 0.0 | 8.15 Comm | 0.030475 | 0.030475 | 0.030475 | 0.0 | 2.81 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.25442 | 0.25442 | 0.25442 | 0.0 | 23.45 Other | | 0.01653 | | | 1.52 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1158 ave 1158 max 1158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 5724 ave 5724 max 5724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 5724 Ave neighs/atom = 1.431 Neighbor list builds = 41 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.937715434965, Press = 12.6537598160369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.06 | 10.06 | 10.06 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 137.01363 137.01363 -4.0713903 -4.0713903 272.93854 272.93854 86312817 86312817 1.6996456 1.6996456 65000 134.15447 134.15447 -3.3504938 -3.3504938 266.01268 266.01268 1.0201328e+08 1.0201328e+08 1.3973274 1.3973274 Loop time of 1.04702 on 1 procs for 1000 steps with 4000 atoms Performance: 82.520 ns/day, 0.291 hours/ns, 955.090 timesteps/s 85.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.63513 | 0.63513 | 0.63513 | 0.0 | 60.66 Neigh | 0.11508 | 0.11508 | 0.11508 | 0.0 | 10.99 Comm | 0.01652 | 0.01652 | 0.01652 | 0.0 | 1.58 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.2645 | 0.2645 | 0.2645 | 0.0 | 25.26 Other | | 0.01575 | | | 1.50 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1089 ave 1089 max 1089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4964 ave 4964 max 4964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4964 Ave neighs/atom = 1.241 Neighbor list builds = 43 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.929317388302, Press = 12.4692375050809 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.17 | 10.17 | 10.17 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 134.15447 134.15447 -3.3504938 -3.3504938 266.01268 266.01268 1.0201328e+08 1.0201328e+08 1.3973274 1.3973274 66000 139.16634 139.16634 -2.9907878 -2.9907878 275.0126 275.0126 1.2046426e+08 1.2046426e+08 1.2311961 1.2311961 Loop time of 1.11556 on 1 procs for 1000 steps with 4000 atoms Performance: 77.450 ns/day, 0.310 hours/ns, 896.412 timesteps/s 80.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.70047 | 0.70047 | 0.70047 | 0.0 | 62.79 Neigh | 0.096582 | 0.096582 | 0.096582 | 0.0 | 8.66 Comm | 0.016827 | 0.016827 | 0.016827 | 0.0 | 1.51 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.27303 | 0.27303 | 0.27303 | 0.0 | 24.47 Other | | 0.0286 | | | 2.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 1020 ave 1020 max 1020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 4230 ave 4230 max 4230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 4230 Ave neighs/atom = 1.0575 Neighbor list builds = 45 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.932084709835, Press = 12.2868422449779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.3 | 10.3 | 10.3 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 139.16634 139.16634 -2.9907878 -2.9907878 275.0126 275.0126 1.2046426e+08 1.2046426e+08 1.2311961 1.2311961 67000 139.56208 139.56208 -2.795812 -2.795812 275.40099 275.40099 1.4233061e+08 1.4233061e+08 1.0492351 1.0492351 Loop time of 0.959418 on 1 procs for 1000 steps with 4000 atoms Performance: 90.055 ns/day, 0.267 hours/ns, 1042.298 timesteps/s 87.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.56798 | 0.56798 | 0.56798 | 0.0 | 59.20 Neigh | 0.10004 | 0.10004 | 0.10004 | 0.0 | 10.43 Comm | 0.015327 | 0.015327 | 0.015327 | 0.0 | 1.60 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.26106 | 0.26106 | 0.26106 | 0.0 | 27.21 Other | | 0.01497 | | | 1.56 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 954 ave 954 max 954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3574 ave 3574 max 3574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3574 Ave neighs/atom = 0.8935 Neighbor list builds = 48 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.935526839713, Press = 12.1072374273054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.43 | 10.43 | 10.43 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 139.56208 139.56208 -2.795812 -2.795812 275.40099 275.40099 1.4233061e+08 1.4233061e+08 1.0492351 1.0492351 68000 137.66644 137.66644 -2.4100498 -2.4100498 270.98747 270.98747 1.6803412e+08 1.6803412e+08 0.87287107 0.87287107 Loop time of 0.890453 on 1 procs for 1000 steps with 4000 atoms Performance: 97.029 ns/day, 0.247 hours/ns, 1123.024 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.49173 | 0.49173 | 0.49173 | 0.0 | 55.22 Neigh | 0.13283 | 0.13283 | 0.13283 | 0.0 | 14.92 Comm | 0.014989 | 0.014989 | 0.014989 | 0.0 | 1.68 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.23644 | 0.23644 | 0.23644 | 0.0 | 26.55 Other | | 0.01443 | | | 1.62 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 905 ave 905 max 905 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 3042 ave 3042 max 3042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 3042 Ave neighs/atom = 0.7605 Neighbor list builds = 50 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939596541022, Press = 11.9305502159755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.58 | 10.58 | 10.58 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 137.66644 137.66644 -2.4100498 -2.4100498 270.98747 270.98747 1.6803412e+08 1.6803412e+08 0.87287107 0.87287107 69000 138.1245 138.1245 -2.0404855 -2.0404855 271.15867 271.15867 1.9827745e+08 1.9827745e+08 0.74536584 0.74536584 Loop time of 0.837625 on 1 procs for 1000 steps with 4000 atoms Performance: 103.149 ns/day, 0.233 hours/ns, 1193.852 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.44687 | 0.44687 | 0.44687 | 0.0 | 53.35 Neigh | 0.109 | 0.109 | 0.109 | 0.0 | 13.01 Comm | 0.01486 | 0.01486 | 0.01486 | 0.0 | 1.77 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.25224 | 0.25224 | 0.25224 | 0.0 | 30.11 Other | | 0.01462 | | | 1.75 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 840 ave 840 max 840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2556 ave 2556 max 2556 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2556 Ave neighs/atom = 0.639 Neighbor list builds = 53 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.951577663559, Press = 11.7571099187692 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 10.79 | 10.79 | 10.79 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 138.1245 138.1245 -2.0404855 -2.0404855 271.15867 271.15867 1.9827745e+08 1.9827745e+08 0.74536584 0.74536584 70000 140.80891 140.80891 -1.8595287 -1.8595287 276.00176 276.00176 2.3384382e+08 2.3384382e+08 0.64501533 0.64501533 Loop time of 0.806704 on 1 procs for 1000 steps with 4000 atoms Performance: 107.102 ns/day, 0.224 hours/ns, 1239.612 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 0.42518 | 0.42518 | 0.42518 | 0.0 | 52.71 Neigh | 0.11215 | 0.11215 | 0.11215 | 0.0 | 13.90 Comm | 0.014246 | 0.014246 | 0.014246 | 0.0 | 1.77 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.01 Modify | 0.24081 | 0.24081 | 0.24081 | 0.0 | 29.85 Other | | 0.01428 | | | 1.77 Nlocal: 4000 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 779 ave 779 max 779 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 2196 ave 2196 max 2196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 2196 Ave neighs/atom = 0.549 Neighbor list builds = 55 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" jump SELF unstable print "ERROR: System volume ${V_metal} A^3 has become larger than ${V0_metal_times1000} A^3. Aborting calculation." ERROR: System volume 233843816.211145 A^3 has become larger than 231910452.548941 A^3. Aborting calculation. Total wall time: 0:18:29