# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.855324625968933*${_u_distance} variable latticeconst_converted equal 2.855324625968933*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000313997 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotMalerba_2009_FeNi__MO_267721408934_005 pair_coeff * * Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23279.1153807964 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*${_u_distance}) variable V0_metal equal 23279.1153807964/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23279.1153807964*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23279.1153807964 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 293.15*${_u_temperature} variable temp_converted equal 293.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 293.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 293.15 293.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "293.15 - 0.2" variable T_up equal "293.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7.6 ghost atom cutoff = 7.6 binsize = 3.8, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8169.1229 -8169.1229 -8244.8702 -8244.8702 293.15 293.15 23279.115 23279.115 3475.5085 3475.5085 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12556 271.12556 23368.502 23368.502 -274.0622 -274.0622 Loop time of 26.4922 on 1 procs for 1000 steps with 2000 atoms Performance: 3.261 ns/day, 7.359 hours/ns, 37.747 timesteps/s 23.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.834 | 25.834 | 25.834 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.23671 | 0.23671 | 0.23671 | 0.0 | 0.89 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.35771 | 0.35771 | 0.35771 | 0.0 | 1.35 Other | | 0.06385 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 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: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12556 271.12556 23368.502 23368.502 -274.0622 -274.0622 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44088 297.44088 23342.715 23342.715 1184.1923 1184.1923 Loop time of 27.6228 on 1 procs for 1000 steps with 2000 atoms Performance: 3.128 ns/day, 7.673 hours/ns, 36.202 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.194 | 27.194 | 27.194 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1074 | 0.1074 | 0.1074 | 0.0 | 0.39 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.2776 | 0.2776 | 0.2776 | 0.0 | 1.00 Other | | 0.04403 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332954 ave 332954 max 332954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332954 Ave neighs/atom = 166.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44088 297.44088 23342.715 23342.715 1184.1923 1184.1923 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.777 23303.777 4220.5652 4220.5652 Loop time of 26.2262 on 1 procs for 1000 steps with 2000 atoms Performance: 3.294 ns/day, 7.285 hours/ns, 38.130 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.725 | 25.725 | 25.725 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18325 | 0.18325 | 0.18325 | 0.0 | 0.70 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.24809 | 0.24809 | 0.24809 | 0.0 | 0.95 Other | | 0.06962 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334006 ave 334006 max 334006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334006 Ave neighs/atom = 167.003 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.777 23303.777 4220.5652 4220.5652 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21199 287.21199 23344.263 23344.263 1535.5707 1535.5707 Loop time of 25.1729 on 1 procs for 1000 steps with 2000 atoms Performance: 3.432 ns/day, 6.992 hours/ns, 39.725 timesteps/s 25.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.685 | 24.685 | 24.685 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096673 | 0.096673 | 0.096673 | 0.0 | 0.38 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.34749 | 0.34749 | 0.34749 | 0.0 | 1.38 Other | | 0.04403 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333824 ave 333824 max 333824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333824 Ave neighs/atom = 166.912 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21199 287.21199 23344.263 23344.263 1535.5707 1535.5707 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.91891 292.91891 23332.996 23332.996 2288.5281 2288.5281 Loop time of 24.0061 on 1 procs for 1000 steps with 2000 atoms Performance: 3.599 ns/day, 6.668 hours/ns, 41.656 timesteps/s 27.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.57 | 23.57 | 23.57 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11601 | 0.11601 | 0.11601 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.27645 | 0.27645 | 0.27645 | 0.0 | 1.15 Other | | 0.04385 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333878 ave 333878 max 333878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333878 Ave neighs/atom = 166.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 296.13599691325, Press = -394.721195358216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.91891 292.91891 23332.996 23332.996 2288.5281 2288.5281 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33686 292.33686 23320.94 23320.94 3053.8428 3053.8428 Loop time of 23.0633 on 1 procs for 1000 steps with 2000 atoms Performance: 3.746 ns/day, 6.406 hours/ns, 43.359 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.504 | 22.504 | 22.504 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088112 | 0.088112 | 0.088112 | 0.0 | 0.38 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.40564 | 0.40564 | 0.40564 | 0.0 | 1.76 Other | | 0.06523 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334256 ave 334256 max 334256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334256 Ave neighs/atom = 167.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.263601607865, Press = -32.5583993372418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33686 292.33686 23320.94 23320.94 3053.8428 3053.8428 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16952 303.16952 23345.309 23345.309 1339.4644 1339.4644 Loop time of 21.6306 on 1 procs for 1000 steps with 2000 atoms Performance: 3.994 ns/day, 6.008 hours/ns, 46.231 timesteps/s 30.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.14 | 21.14 | 21.14 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090513 | 0.090513 | 0.090513 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35543 | 0.35543 | 0.35543 | 0.0 | 1.64 Other | | 0.04409 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.697868764699, Press = -21.4606504947555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16952 303.16952 23345.309 23345.309 1339.4644 1339.4644 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86515 295.86515 23339.978 23339.978 1437.1523 1437.1523 Loop time of 22.4636 on 1 procs for 1000 steps with 2000 atoms Performance: 3.846 ns/day, 6.240 hours/ns, 44.516 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.931 | 21.931 | 21.931 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15582 | 0.15582 | 0.15582 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32357 | 0.32357 | 0.32357 | 0.0 | 1.44 Other | | 0.05352 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334332 ave 334332 max 334332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334332 Ave neighs/atom = 167.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.058322089061, Press = -18.6854110914251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86515 295.86515 23339.978 23339.978 1437.1523 1437.1523 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93522 283.93522 23324.671 23324.671 2906.2334 2906.2334 Loop time of 22.5459 on 1 procs for 1000 steps with 2000 atoms Performance: 3.832 ns/day, 6.263 hours/ns, 44.354 timesteps/s 28.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.113 | 22.113 | 22.113 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15649 | 0.15649 | 0.15649 | 0.0 | 0.69 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23197 | 0.23197 | 0.23197 | 0.0 | 1.03 Other | | 0.04405 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333866 ave 333866 max 333866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333866 Ave neighs/atom = 166.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.572036638854, Press = -18.1962776649707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93522 283.93522 23324.671 23324.671 2906.2334 2906.2334 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66811 292.66811 23338.146 23338.146 2382.8374 2382.8374 Loop time of 20.9799 on 1 procs for 1000 steps with 2000 atoms Performance: 4.118 ns/day, 5.828 hours/ns, 47.665 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.396 | 20.396 | 20.396 | 0.0 | 97.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14741 | 0.14741 | 0.14741 | 0.0 | 0.70 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.38196 | 0.38196 | 0.38196 | 0.0 | 1.82 Other | | 0.054 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334060 ave 334060 max 334060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334060 Ave neighs/atom = 167.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.992604683484, Press = -14.6923935669978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66811 292.66811 23338.146 23338.146 2382.8374 2382.8374 11000 -8089.1687 -8089.1687 -8164.1949 -8164.1949 290.35936 290.35936 23352.2 23352.2 812.07366 812.07366 Loop time of 21.9878 on 1 procs for 1000 steps with 2000 atoms Performance: 3.929 ns/day, 6.108 hours/ns, 45.480 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.535 | 21.535 | 21.535 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05929 | 0.05929 | 0.05929 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30858 | 0.30858 | 0.30858 | 0.0 | 1.40 Other | | 0.08467 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333876 ave 333876 max 333876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333876 Ave neighs/atom = 166.938 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.116827483282, Press = -13.6220948912082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8089.1687 -8089.1687 -8164.1949 -8164.1949 290.35936 290.35936 23352.2 23352.2 812.07366 812.07366 12000 -8091.1961 -8091.1961 -8168.6259 -8168.6259 299.66104 299.66104 23354.447 23354.447 706.10748 706.10748 Loop time of 20.5496 on 1 procs for 1000 steps with 2000 atoms Performance: 4.204 ns/day, 5.708 hours/ns, 48.663 timesteps/s 31.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.066 | 20.066 | 20.066 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.22756 | 0.22756 | 0.22756 | 0.0 | 1.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21205 | 0.21205 | 0.21205 | 0.0 | 1.03 Other | | 0.04401 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333852 ave 333852 max 333852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333852 Ave neighs/atom = 166.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.328683622014, Press = -10.7378789030854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8091.1961 -8091.1961 -8168.6259 -8168.6259 299.66104 299.66104 23354.447 23354.447 706.10748 706.10748 13000 -8087.1121 -8087.1121 -8161.2082 -8161.2082 286.75987 286.75987 23365.902 23365.902 439.90756 439.90756 Loop time of 20.3284 on 1 procs for 1000 steps with 2000 atoms Performance: 4.250 ns/day, 5.647 hours/ns, 49.192 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.696 | 19.696 | 19.696 | 0.0 | 96.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15626 | 0.15626 | 0.15626 | 0.0 | 0.77 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.39191 | 0.39191 | 0.39191 | 0.0 | 1.93 Other | | 0.08381 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334332 ave 334332 max 334332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334332 Ave neighs/atom = 167.166 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.221291121596, Press = -8.15250262018143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8087.1121 -8087.1121 -8161.2082 -8161.2082 286.75987 286.75987 23365.902 23365.902 439.90756 439.90756 14000 -8089.0055 -8089.0055 -8165.21 -8165.21 294.91962 294.91962 23358.097 23358.097 565.49324 565.49324 Loop time of 20.7246 on 1 procs for 1000 steps with 2000 atoms Performance: 4.169 ns/day, 5.757 hours/ns, 48.252 timesteps/s 31.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.171 | 20.171 | 20.171 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21593 | 0.21593 | 0.21593 | 0.0 | 1.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32424 | 0.32424 | 0.32424 | 0.0 | 1.56 Other | | 0.01381 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333394 ave 333394 max 333394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333394 Ave neighs/atom = 166.697 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.286110911685, Press = -10.293473677291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8089.0055 -8089.0055 -8165.21 -8165.21 294.91962 294.91962 23358.097 23358.097 565.49324 565.49324 15000 -8092.407 -8092.407 -8166.6517 -8166.6517 287.33476 287.33476 23376.291 23376.291 -796.15756 -796.15756 Loop time of 21.0578 on 1 procs for 1000 steps with 2000 atoms Performance: 4.103 ns/day, 5.849 hours/ns, 47.488 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.748 | 20.748 | 20.748 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055659 | 0.055659 | 0.055659 | 0.0 | 0.26 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21042 | 0.21042 | 0.21042 | 0.0 | 1.00 Other | | 0.04336 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333970 ave 333970 max 333970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333970 Ave neighs/atom = 166.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.092047850106, Press = -11.8149232851217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8092.407 -8092.407 -8166.6517 -8166.6517 287.33476 287.33476 23376.291 23376.291 -796.15756 -796.15756 16000 -8090.6105 -8090.6105 -8163.5213 -8163.5213 282.17204 282.17204 23396.372 23396.372 -2030.1647 -2030.1647 Loop time of 20.5125 on 1 procs for 1000 steps with 2000 atoms Performance: 4.212 ns/day, 5.698 hours/ns, 48.751 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.938 | 19.938 | 19.938 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17571 | 0.17571 | 0.17571 | 0.0 | 0.86 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.30467 | 0.30467 | 0.30467 | 0.0 | 1.49 Other | | 0.09372 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333998 ave 333998 max 333998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333998 Ave neighs/atom = 166.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.179781419603, Press = -7.57470617296979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8090.6105 -8090.6105 -8163.5213 -8163.5213 282.17204 282.17204 23396.372 23396.372 -2030.1647 -2030.1647 17000 -8088.0839 -8088.0839 -8165.0912 -8165.0912 298.02643 298.02643 23389.509 23389.509 -1747.9412 -1747.9412 Loop time of 20.5078 on 1 procs for 1000 steps with 2000 atoms Performance: 4.213 ns/day, 5.697 hours/ns, 48.762 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.045 | 20.045 | 20.045 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14684 | 0.14684 | 0.14684 | 0.0 | 0.72 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.28126 | 0.28126 | 0.28126 | 0.0 | 1.37 Other | | 0.03424 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333728 ave 333728 max 333728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333728 Ave neighs/atom = 166.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.101920712185, Press = -1.95904992107686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8088.0839 -8088.0839 -8165.0912 -8165.0912 298.02643 298.02643 23389.509 23389.509 -1747.9412 -1747.9412 18000 -8092.9511 -8092.9511 -8167.0537 -8167.0537 286.78458 286.78458 23349.359 23349.359 1078.9844 1078.9844 Loop time of 19.9283 on 1 procs for 1000 steps with 2000 atoms Performance: 4.336 ns/day, 5.536 hours/ns, 50.180 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.508 | 19.508 | 19.508 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12652 | 0.12652 | 0.12652 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.26033 | 0.26033 | 0.26033 | 0.0 | 1.31 Other | | 0.03364 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333768 ave 333768 max 333768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333768 Ave neighs/atom = 166.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.029602455885, Press = -2.55091102392125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8092.9511 -8092.9511 -8167.0537 -8167.0537 286.78458 286.78458 23349.359 23349.359 1078.9844 1078.9844 19000 -8088.2048 -8088.2048 -8164.7057 -8164.7057 296.06667 296.06667 23350.65 23350.65 1499.4017 1499.4017 Loop time of 19.274 on 1 procs for 1000 steps with 2000 atoms Performance: 4.483 ns/day, 5.354 hours/ns, 51.883 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.834 | 18.834 | 18.834 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095887 | 0.095887 | 0.095887 | 0.0 | 0.50 Output | 9.1076e-05 | 9.1076e-05 | 9.1076e-05 | 0.0 | 0.00 Modify | 0.29007 | 0.29007 | 0.29007 | 0.0 | 1.50 Other | | 0.05375 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334094 ave 334094 max 334094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334094 Ave neighs/atom = 167.047 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 291.982831834215, Press = -1.24579923227921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8088.2048 -8088.2048 -8164.7057 -8164.7057 296.06667 296.06667 23350.65 23350.65 1499.4017 1499.4017 20000 -8088.8841 -8088.8841 -8164.6845 -8164.6845 293.35534 293.35534 23322.323 23322.323 2696.0557 2696.0557 Loop time of 19.3684 on 1 procs for 1000 steps with 2000 atoms Performance: 4.461 ns/day, 5.380 hours/ns, 51.630 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.946 | 18.946 | 18.946 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11717 | 0.11717 | 0.11717 | 0.0 | 0.60 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25138 | 0.25138 | 0.25138 | 0.0 | 1.30 Other | | 0.05394 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333988 ave 333988 max 333988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333988 Ave neighs/atom = 166.994 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.032732763972, Press = -3.5521578335602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8088.8841 -8088.8841 -8164.6845 -8164.6845 293.35534 293.35534 23322.323 23322.323 2696.0557 2696.0557 21000 -8085.3974 -8085.3974 -8164.0697 -8164.0697 304.46989 304.46989 23335.704 23335.704 2162.3273 2162.3273 Loop time of 19.5514 on 1 procs for 1000 steps with 2000 atoms Performance: 4.419 ns/day, 5.431 hours/ns, 51.147 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.048 | 19.048 | 19.048 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076999 | 0.076999 | 0.076999 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.41211 | 0.41211 | 0.41211 | 0.0 | 2.11 Other | | 0.01378 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334062 ave 334062 max 334062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334062 Ave neighs/atom = 167.031 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.273234610305, Press = -7.21766677295748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8085.3974 -8085.3974 -8164.0697 -8164.0697 304.46989 304.46989 23335.704 23335.704 2162.3273 2162.3273 22000 -8088.8844 -8088.8844 -8164.1451 -8164.1451 291.26672 291.26672 23377.754 23377.754 -817.89784 -817.89784 Loop time of 19.5541 on 1 procs for 1000 steps with 2000 atoms Performance: 4.418 ns/day, 5.432 hours/ns, 51.140 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.173 | 19.173 | 19.173 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056151 | 0.056151 | 0.056151 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31098 | 0.31098 | 0.31098 | 0.0 | 1.59 Other | | 0.01359 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334010 ave 334010 max 334010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334010 Ave neighs/atom = 167.005 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.352216123869, Press = -5.30048580433275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8088.8844 -8088.8844 -8164.1451 -8164.1451 291.26672 291.26672 23377.754 23377.754 -817.89784 -817.89784 23000 -8090.515 -8090.515 -8166.0228 -8166.0228 292.22292 292.22292 23384.367 23384.367 -1521.2199 -1521.2199 Loop time of 22.3824 on 1 procs for 1000 steps with 2000 atoms Performance: 3.860 ns/day, 6.217 hours/ns, 44.678 timesteps/s 29.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.9 | 21.9 | 21.9 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086412 | 0.086412 | 0.086412 | 0.0 | 0.39 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33179 | 0.33179 | 0.33179 | 0.0 | 1.48 Other | | 0.06402 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333656 ave 333656 max 333656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333656 Ave neighs/atom = 166.828 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.381420437856, Press = -2.95425013439394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8090.515 -8090.515 -8166.0228 -8166.0228 292.22292 292.22292 23384.367 23384.367 -1521.2199 -1521.2199 24000 -8088.3793 -8088.3793 -8163.6768 -8163.6768 291.40888 291.40888 23376.694 23376.694 -453.6494 -453.6494 Loop time of 22.1479 on 1 procs for 1000 steps with 2000 atoms Performance: 3.901 ns/day, 6.152 hours/ns, 45.151 timesteps/s 29.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.797 | 21.797 | 21.797 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066025 | 0.066025 | 0.066025 | 0.0 | 0.30 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25098 | 0.25098 | 0.25098 | 0.0 | 1.13 Other | | 0.03355 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333810 ave 333810 max 333810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333810 Ave neighs/atom = 166.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.55662250833, Press = -1.33763189115672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8088.3793 -8088.3793 -8163.6768 -8163.6768 291.40888 291.40888 23376.694 23376.694 -453.6494 -453.6494 25000 -8088.9592 -8088.9592 -8165.8395 -8165.8395 297.53468 297.53468 23361.651 23361.651 309.98255 309.98255 Loop time of 21.1698 on 1 procs for 1000 steps with 2000 atoms Performance: 4.081 ns/day, 5.881 hours/ns, 47.237 timesteps/s 30.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.637 | 20.637 | 20.637 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12624 | 0.12624 | 0.12624 | 0.0 | 0.60 Output | 0.030107 | 0.030107 | 0.030107 | 0.0 | 0.14 Modify | 0.36225 | 0.36225 | 0.36225 | 0.0 | 1.71 Other | | 0.01387 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333728 ave 333728 max 333728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333728 Ave neighs/atom = 166.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.561561055168, Press = -0.322611566423643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8088.9592 -8088.9592 -8165.8395 -8165.8395 297.53468 297.53468 23361.651 23361.651 309.98255 309.98255 26000 -8089.9833 -8089.9833 -8163.8503 -8163.8503 285.87291 285.87291 23348.805 23348.805 985.84507 985.84507 Loop time of 19.7635 on 1 procs for 1000 steps with 2000 atoms Performance: 4.372 ns/day, 5.490 hours/ns, 50.598 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.314 | 19.314 | 19.314 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075875 | 0.075875 | 0.075875 | 0.0 | 0.38 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.32014 | 0.32014 | 0.32014 | 0.0 | 1.62 Other | | 0.05361 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333970 ave 333970 max 333970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333970 Ave neighs/atom = 166.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.553914624569, Press = -0.894549636459031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8089.9833 -8089.9833 -8163.8503 -8163.8503 285.87291 285.87291 23348.805 23348.805 985.84507 985.84507 27000 -8085.7365 -8085.7365 -8164.3232 -8164.3232 304.13875 304.13875 23329.186 23329.186 2692.8288 2692.8288 Loop time of 20.1021 on 1 procs for 1000 steps with 2000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.746 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.363 | 19.363 | 19.363 | 0.0 | 96.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20199 | 0.20199 | 0.20199 | 0.0 | 1.00 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.44363 | 0.44363 | 0.44363 | 0.0 | 2.21 Other | | 0.09374 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333908 ave 333908 max 333908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333908 Ave neighs/atom = 166.954 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.532304086523, Press = -2.28011104924484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8085.7365 -8085.7365 -8164.3232 -8164.3232 304.13875 304.13875 23329.186 23329.186 2692.8288 2692.8288 28000 -8089.9294 -8089.9294 -8167.0345 -8167.0345 298.40452 298.40452 23328.772 23328.772 2341.3866 2341.3866 Loop time of 20.0153 on 1 procs for 1000 steps with 2000 atoms Performance: 4.317 ns/day, 5.560 hours/ns, 49.962 timesteps/s 32.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.618 | 19.618 | 19.618 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05572 | 0.05572 | 0.05572 | 0.0 | 0.28 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25051 | 0.25051 | 0.25051 | 0.0 | 1.25 Other | | 0.09089 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334046 ave 334046 max 334046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334046 Ave neighs/atom = 167.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.603883446767, Press = -4.39815434849003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8089.9294 -8089.9294 -8167.0345 -8167.0345 298.40452 298.40452 23328.772 23328.772 2341.3866 2341.3866 29000 -8087.6355 -8087.6355 -8163.3762 -8163.3762 293.12433 293.12433 23360.965 23360.965 643.57341 643.57341 Loop time of 20.4053 on 1 procs for 1000 steps with 2000 atoms Performance: 4.234 ns/day, 5.668 hours/ns, 49.007 timesteps/s 31.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.995 | 19.995 | 19.995 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11756 | 0.11756 | 0.11756 | 0.0 | 0.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.24935 | 0.24935 | 0.24935 | 0.0 | 1.22 Other | | 0.04345 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334184 ave 334184 max 334184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334184 Ave neighs/atom = 167.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.710087339384, Press = -4.92429722354062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8087.6355 -8087.6355 -8163.3762 -8163.3762 293.12433 293.12433 23360.965 23360.965 643.57341 643.57341 30000 -8090.7707 -8090.7707 -8165.7757 -8165.7757 290.27701 290.27701 23364.648 23364.648 -138.24485 -138.24485 Loop time of 22.5567 on 1 procs for 1000 steps with 2000 atoms Performance: 3.830 ns/day, 6.266 hours/ns, 44.333 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.898 | 21.898 | 21.898 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25787 | 0.25787 | 0.25787 | 0.0 | 1.14 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35685 | 0.35685 | 0.35685 | 0.0 | 1.58 Other | | 0.04393 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333710 ave 333710 max 333710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333710 Ave neighs/atom = 166.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.724193480981, Press = -2.34265533601961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8090.7707 -8090.7707 -8165.7757 -8165.7757 290.27701 290.27701 23364.648 23364.648 -138.24485 -138.24485 31000 -8087.2997 -8087.2997 -8163.9432 -8163.9432 296.61854 296.61854 23373.504 23373.504 -367.93846 -367.93846 Loop time of 24.1919 on 1 procs for 1000 steps with 2000 atoms Performance: 3.571 ns/day, 6.720 hours/ns, 41.336 timesteps/s 28.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.583 | 23.583 | 23.583 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27825 | 0.27825 | 0.27825 | 0.0 | 1.15 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31639 | 0.31639 | 0.31639 | 0.0 | 1.31 Other | | 0.01391 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333916 ave 333916 max 333916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333916 Ave neighs/atom = 166.958 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.720682917989, Press = -2.49473275779721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8087.2997 -8087.2997 -8163.9432 -8163.9432 296.61854 296.61854 23373.504 23373.504 -367.93846 -367.93846 32000 -8090.8099 -8090.8099 -8165.8314 -8165.8314 290.34122 290.34122 23370.719 23370.719 -364.64777 -364.64777 Loop time of 23.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 3.749 ns/day, 6.401 hours/ns, 43.397 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.55 | 22.55 | 22.55 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16658 | 0.16658 | 0.16658 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31295 | 0.31295 | 0.31295 | 0.0 | 1.36 Other | | 0.01384 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333780 ave 333780 max 333780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333780 Ave neighs/atom = 166.89 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.768541114284, Press = -2.4424440005115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8090.8099 -8090.8099 -8165.8314 -8165.8314 290.34122 290.34122 23370.719 23370.719 -364.64777 -364.64777 33000 -8088.7845 -8088.7845 -8163.2011 -8163.2011 288.00007 288.00007 23365.766 23365.766 197.83632 197.83632 Loop time of 23.1928 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.442 hours/ns, 43.117 timesteps/s 29.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.638 | 22.638 | 22.638 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13764 | 0.13764 | 0.13764 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.38431 | 0.38431 | 0.38431 | 0.0 | 1.66 Other | | 0.03285 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333896 ave 333896 max 333896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333896 Ave neighs/atom = 166.948 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.797634095167, Press = -2.19700628465508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8088.7845 -8088.7845 -8163.2011 -8163.2011 288.00007 288.00007 23365.766 23365.766 197.83632 197.83632 34000 -8088.3003 -8088.3003 -8163.7581 -8163.7581 292.02966 292.02966 23379.22 23379.22 -483.12951 -483.12951 Loop time of 23.9252 on 1 procs for 1000 steps with 2000 atoms Performance: 3.611 ns/day, 6.646 hours/ns, 41.797 timesteps/s 27.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.316 | 23.316 | 23.316 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13844 | 0.13844 | 0.13844 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.41086 | 0.41086 | 0.41086 | 0.0 | 1.72 Other | | 0.06008 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333682 ave 333682 max 333682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333682 Ave neighs/atom = 166.841 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.716866443198, Press = -1.90683935141604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8088.3003 -8088.3003 -8163.7581 -8163.7581 292.02966 292.02966 23379.22 23379.22 -483.12951 -483.12951 35000 -8090.7909 -8090.7909 -8166.4504 -8166.4504 292.81014 292.81014 23361.679 23361.679 192.89973 192.89973 Loop time of 23.3987 on 1 procs for 1000 steps with 2000 atoms Performance: 3.693 ns/day, 6.500 hours/ns, 42.738 timesteps/s 28.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.016 | 23.016 | 23.016 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08611 | 0.08611 | 0.08611 | 0.0 | 0.37 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.23209 | 0.23209 | 0.23209 | 0.0 | 0.99 Other | | 0.06444 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333878 ave 333878 max 333878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333878 Ave neighs/atom = 166.939 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.745366203138, Press = -1.08249594741681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8090.7909 -8090.7909 -8166.4504 -8166.4504 292.81014 292.81014 23361.679 23361.679 192.89973 192.89973 36000 -8090.4418 -8090.4418 -8164.8937 -8164.8937 288.13634 288.13634 23349.423 23349.423 892.46967 892.46967 Loop time of 22.1154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.907 ns/day, 6.143 hours/ns, 45.217 timesteps/s 29.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.705 | 21.705 | 21.705 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14612 | 0.14612 | 0.14612 | 0.0 | 0.66 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23059 | 0.23059 | 0.23059 | 0.0 | 1.04 Other | | 0.03379 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333866 ave 333866 max 333866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333866 Ave neighs/atom = 166.933 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.744098339107, Press = -1.44207418040711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8090.4418 -8090.4418 -8164.8937 -8164.8937 288.13634 288.13634 23349.423 23349.423 892.46967 892.46967 37000 -8088.0599 -8088.0599 -8164.6201 -8164.6201 296.29583 296.29583 23352.103 23352.103 1044.2573 1044.2573 Loop time of 21.4027 on 1 procs for 1000 steps with 2000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.723 timesteps/s 30.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.886 | 20.886 | 20.886 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11603 | 0.11603 | 0.11603 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33674 | 0.33674 | 0.33674 | 0.0 | 1.57 Other | | 0.06346 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334040 ave 334040 max 334040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334040 Ave neighs/atom = 167.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.665997357651, Press = -0.619599722480173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8088.0599 -8088.0599 -8164.6201 -8164.6201 296.29583 296.29583 23352.103 23352.103 1044.2573 1044.2573 38000 -8091.9101 -8091.9101 -8165.4543 -8165.4543 284.6239 284.6239 23323.709 23323.709 2659.5293 2659.5293 Loop time of 21.0869 on 1 procs for 1000 steps with 2000 atoms Performance: 4.097 ns/day, 5.857 hours/ns, 47.423 timesteps/s 30.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.436 | 20.436 | 20.436 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15646 | 0.15646 | 0.15646 | 0.0 | 0.74 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.48105 | 0.48105 | 0.48105 | 0.0 | 2.28 Other | | 0.01344 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333872 ave 333872 max 333872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333872 Ave neighs/atom = 166.936 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.657461976464, Press = -2.19540312365314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8091.9101 -8091.9101 -8165.4543 -8165.4543 284.6239 284.6239 23323.709 23323.709 2659.5293 2659.5293 39000 -8087.3513 -8087.3513 -8166.0405 -8166.0405 304.53552 304.53552 23333.068 23333.068 2068.3141 2068.3141 Loop time of 21.6819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.985 ns/day, 6.023 hours/ns, 46.121 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.148 | 21.148 | 21.148 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13837 | 0.13837 | 0.13837 | 0.0 | 0.64 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.3519 | 0.3519 | 0.3519 | 0.0 | 1.62 Other | | 0.04394 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334002 ave 334002 max 334002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334002 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.646923894783, Press = -2.68339401315424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8087.3513 -8087.3513 -8166.0405 -8166.0405 304.53552 304.53552 23333.068 23333.068 2068.3141 2068.3141 40000 -8090.6557 -8090.6557 -8164.3531 -8164.3531 285.21687 285.21687 23333.845 23333.845 2059.0222 2059.0222 Loop time of 20.5816 on 1 procs for 1000 steps with 2000 atoms Performance: 4.198 ns/day, 5.717 hours/ns, 48.587 timesteps/s 31.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.079 | 20.079 | 20.079 | 0.0 | 97.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11622 | 0.11622 | 0.11622 | 0.0 | 0.56 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.35244 | 0.35244 | 0.35244 | 0.0 | 1.71 Other | | 0.03401 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334060 ave 334060 max 334060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334060 Ave neighs/atom = 167.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.668713245068, Press = -3.4858169526906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8090.6557 -8090.6557 -8164.3531 -8164.3531 285.21687 285.21687 23333.845 23333.845 2059.0222 2059.0222 41000 -8088.0071 -8088.0071 -8163.071 -8163.071 290.50501 290.50501 23371.467 23371.467 -391.80853 -391.80853 Loop time of 20.172 on 1 procs for 1000 steps with 2000 atoms Performance: 4.283 ns/day, 5.603 hours/ns, 49.574 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.67 | 19.67 | 19.67 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11625 | 0.11625 | 0.11625 | 0.0 | 0.58 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.35126 | 0.35126 | 0.35126 | 0.0 | 1.74 Other | | 0.03468 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333954 ave 333954 max 333954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333954 Ave neighs/atom = 166.977 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.645646624375, Press = -2.16929543673023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8088.0071 -8088.0071 -8163.071 -8163.071 290.50501 290.50501 23371.467 23371.467 -391.80853 -391.80853 42000 -8093.4759 -8093.4759 -8167.8915 -8167.8915 287.99607 287.99607 23369.279 23369.279 -409.63536 -409.63536 Loop time of 19.8662 on 1 procs for 1000 steps with 2000 atoms Performance: 4.349 ns/day, 5.518 hours/ns, 50.337 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.484 | 19.484 | 19.484 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057287 | 0.057287 | 0.057287 | 0.0 | 0.29 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29148 | 0.29148 | 0.29148 | 0.0 | 1.47 Other | | 0.03365 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333670 ave 333670 max 333670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333670 Ave neighs/atom = 166.835 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.603096953112, Press = -1.07110013732865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8093.4759 -8093.4759 -8167.8915 -8167.8915 287.99607 287.99607 23369.279 23369.279 -409.63536 -409.63536 43000 -8087.3097 -8087.3097 -8161.7145 -8161.7145 287.95445 287.95445 23373.679 23373.679 -316.60569 -316.60569 Loop time of 19.841 on 1 procs for 1000 steps with 2000 atoms Performance: 4.355 ns/day, 5.511 hours/ns, 50.401 timesteps/s 33.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.49 | 19.49 | 19.49 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096362 | 0.096362 | 0.096362 | 0.0 | 0.49 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.22063 | 0.22063 | 0.22063 | 0.0 | 1.11 Other | | 0.03426 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334016 ave 334016 max 334016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334016 Ave neighs/atom = 167.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.590462048745, Press = -0.635011214760097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8087.3097 -8087.3097 -8161.7145 -8161.7145 287.95445 287.95445 23373.679 23373.679 -316.60569 -316.60569 44000 -8092.5133 -8092.5133 -8167.1154 -8167.1154 288.71766 288.71766 23341.231 23341.231 1342.6624 1342.6624 Loop time of 18.894 on 1 procs for 1000 steps with 2000 atoms Performance: 4.573 ns/day, 5.248 hours/ns, 52.927 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.533 | 18.533 | 18.533 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056108 | 0.056108 | 0.056108 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25083 | 0.25083 | 0.25083 | 0.0 | 1.33 Other | | 0.05446 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333616 ave 333616 max 333616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333616 Ave neighs/atom = 166.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.570966839787, Press = 0.16359613226624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8092.5133 -8092.5133 -8167.1154 -8167.1154 288.71766 288.71766 23341.231 23341.231 1342.6624 1342.6624 45000 -8088.0259 -8088.0259 -8162.709 -8162.709 289.03113 289.03113 23324.747 23324.747 2837.8581 2837.8581 Loop time of 18.3126 on 1 procs for 1000 steps with 2000 atoms Performance: 4.718 ns/day, 5.087 hours/ns, 54.607 timesteps/s 35.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.847 | 17.847 | 17.847 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14058 | 0.14058 | 0.14058 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29156 | 0.29156 | 0.29156 | 0.0 | 1.59 Other | | 0.03354 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334088 ave 334088 max 334088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334088 Ave neighs/atom = 167.044 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.547423546084, Press = 0.44417204925804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8088.0259 -8088.0259 -8162.709 -8162.709 289.03113 289.03113 23324.747 23324.747 2837.8581 2837.8581 46000 -8089.4729 -8089.4729 -8166.5442 -8166.5442 298.27399 298.27399 23325.431 23325.431 2729.0722 2729.0722 Loop time of 18.7948 on 1 procs for 1000 steps with 2000 atoms Performance: 4.597 ns/day, 5.221 hours/ns, 53.206 timesteps/s 34.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.463 | 18.463 | 18.463 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10619 | 0.10619 | 0.10619 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19232 | 0.19232 | 0.19232 | 0.0 | 1.02 Other | | 0.03369 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333912 ave 333912 max 333912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333912 Ave neighs/atom = 166.956 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.522033509073, Press = -1.24085163513332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8089.4729 -8089.4729 -8166.5442 -8166.5442 298.27399 298.27399 23325.431 23325.431 2729.0722 2729.0722 47000 -8088.4618 -8088.4618 -8162.8155 -8162.8155 287.75648 287.75648 23350.055 23350.055 1300.7632 1300.7632 Loop time of 17.9221 on 1 procs for 1000 steps with 2000 atoms Performance: 4.821 ns/day, 4.978 hours/ns, 55.797 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.45 | 17.45 | 17.45 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14675 | 0.14675 | 0.14675 | 0.0 | 0.82 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.27173 | 0.27173 | 0.27173 | 0.0 | 1.52 Other | | 0.0538 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334184 ave 334184 max 334184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334184 Ave neighs/atom = 167.092 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.52007797385, Press = -1.71630251950476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8088.4618 -8088.4618 -8162.8155 -8162.8155 287.75648 287.75648 23350.055 23350.055 1300.7632 1300.7632 48000 -8090.2094 -8090.2094 -8165.0438 -8165.0438 289.61696 289.61696 23348.517 23348.517 1140.5877 1140.5877 Loop time of 17.577 on 1 procs for 1000 steps with 2000 atoms Performance: 4.916 ns/day, 4.882 hours/ns, 56.893 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.297 | 17.297 | 17.297 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095856 | 0.095856 | 0.095856 | 0.0 | 0.55 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17095 | 0.17095 | 0.17095 | 0.0 | 0.97 Other | | 0.01341 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333814 ave 333814 max 333814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333814 Ave neighs/atom = 166.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.595915209216, Press = -1.95536419125924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8090.2094 -8090.2094 -8165.0438 -8165.0438 289.61696 289.61696 23348.517 23348.517 1140.5877 1140.5877 49000 -8087.9501 -8087.9501 -8166.6999 -8166.6999 304.76993 304.76993 23369.295 23369.295 -416.24648 -416.24648 Loop time of 14.5599 on 1 procs for 1000 steps with 2000 atoms Performance: 5.934 ns/day, 4.044 hours/ns, 68.682 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.221 | 14.221 | 14.221 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083046 | 0.083046 | 0.083046 | 0.0 | 0.57 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23154 | 0.23154 | 0.23154 | 0.0 | 1.59 Other | | 0.02377 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333970 ave 333970 max 333970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333970 Ave neighs/atom = 166.985 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.569996119417, Press = -2.66259868461251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8087.9501 -8087.9501 -8166.6999 -8166.6999 304.76993 304.76993 23369.295 23369.295 -416.24648 -416.24648 50000 -8093.6491 -8093.6491 -8166.7213 -8166.7213 282.79692 282.79692 23377.95 23377.95 -1126.0877 -1126.0877 Loop time of 15.9764 on 1 procs for 1000 steps with 2000 atoms Performance: 5.408 ns/day, 4.438 hours/ns, 62.593 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.6 | 15.6 | 15.6 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095525 | 0.095525 | 0.095525 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26763 | 0.26763 | 0.26763 | 0.0 | 1.68 Other | | 0.01336 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334032 ave 334032 max 334032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334032 Ave neighs/atom = 167.016 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.536667946101, Press = -2.58606161815945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8093.6491 -8093.6491 -8166.7213 -8166.7213 282.79692 282.79692 23377.95 23377.95 -1126.0877 -1126.0877 51000 -8087.2852 -8087.2852 -8163.6386 -8163.6386 295.49566 295.49566 23470.361 23470.361 -6715.1245 -6715.1245 Loop time of 16.9904 on 1 procs for 1000 steps with 2000 atoms Performance: 5.085 ns/day, 4.720 hours/ns, 58.857 timesteps/s 38.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.539 | 16.539 | 16.539 | 0.0 | 97.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097432 | 0.097432 | 0.097432 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.31903 | 0.31903 | 0.31903 | 0.0 | 1.88 Other | | 0.03456 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333972 ave 333972 max 333972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333972 Ave neighs/atom = 166.986 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.529554496959, Press = -1.89811595205152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8087.2852 -8087.2852 -8163.6386 -8163.6386 295.49566 295.49566 23470.361 23470.361 -6715.1245 -6715.1245 52000 -8087.7541 -8087.7541 -8164.1429 -8164.1429 295.63254 295.63254 23388.723 23388.723 -1644.9463 -1644.9463 Loop time of 16.5521 on 1 procs for 1000 steps with 2000 atoms Performance: 5.220 ns/day, 4.598 hours/ns, 60.415 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.212 | 16.212 | 16.212 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070529 | 0.070529 | 0.070529 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23535 | 0.23535 | 0.23535 | 0.0 | 1.42 Other | | 0.03415 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333214 ave 333214 max 333214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333214 Ave neighs/atom = 166.607 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.543954718608, Press = 0.648636725162983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8087.7541 -8087.7541 -8164.1429 -8164.1429 295.63254 295.63254 23388.723 23388.723 -1644.9463 -1644.9463 53000 -8088.0363 -8088.0363 -8163.4495 -8163.4495 291.85718 291.85718 23356.597 23356.597 644.42272 644.42272 Loop time of 15.9994 on 1 procs for 1000 steps with 2000 atoms Performance: 5.400 ns/day, 4.444 hours/ns, 62.502 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.704 | 15.704 | 15.704 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1139 | 0.1139 | 0.1139 | 0.0 | 0.71 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16785 | 0.16785 | 0.16785 | 0.0 | 1.05 Other | | 0.0139 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333696 ave 333696 max 333696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333696 Ave neighs/atom = 166.848 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.626508264068, Press = 0.450515989997205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8088.0363 -8088.0363 -8163.4495 -8163.4495 291.85718 291.85718 23356.597 23356.597 644.42272 644.42272 54000 -8089.7409 -8089.7409 -8165.5018 -8165.5018 293.20262 293.20262 23343.418 23343.418 1456.5498 1456.5498 Loop time of 15.421 on 1 procs for 1000 steps with 2000 atoms Performance: 5.603 ns/day, 4.284 hours/ns, 64.846 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.112 | 15.112 | 15.112 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076548 | 0.076548 | 0.076548 | 0.0 | 0.50 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.17214 | 0.17214 | 0.17214 | 0.0 | 1.12 Other | | 0.06026 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333838 ave 333838 max 333838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333838 Ave neighs/atom = 166.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.670034329443, Press = -0.00999842789443381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8089.7409 -8089.7409 -8165.5018 -8165.5018 293.20262 293.20262 23343.418 23343.418 1456.5498 1456.5498 55000 -8088.3286 -8088.3286 -8164.9692 -8164.9692 296.60723 296.60723 23337.205 23337.205 1818.4101 1818.4101 Loop time of 15.8181 on 1 procs for 1000 steps with 2000 atoms Performance: 5.462 ns/day, 4.394 hours/ns, 63.219 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.513 | 15.513 | 15.513 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13659 | 0.13659 | 0.13659 | 0.0 | 0.86 Output | 9.3937e-05 | 9.3937e-05 | 9.3937e-05 | 0.0 | 0.00 Modify | 0.13464 | 0.13464 | 0.13464 | 0.0 | 0.85 Other | | 0.03384 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 166.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731987455331, Press = -0.915726114632406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8088.3286 -8088.3286 -8164.9692 -8164.9692 296.60723 296.60723 23337.205 23337.205 1818.4101 1818.4101 56000 -8088.0226 -8088.0226 -8164.5071 -8164.5071 296.00322 296.00322 23346.593 23346.593 1445.158 1445.158 Loop time of 15.0457 on 1 procs for 1000 steps with 2000 atoms Performance: 5.743 ns/day, 4.179 hours/ns, 66.464 timesteps/s 42.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.865 | 14.865 | 14.865 | 0.0 | 98.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055654 | 0.055654 | 0.055654 | 0.0 | 0.37 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.11143 | 0.11143 | 0.11143 | 0.0 | 0.74 Other | | 0.01354 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333990 ave 333990 max 333990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333990 Ave neighs/atom = 166.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.74931826355, Press = -0.865509504754776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.0226 -8088.0226 -8164.5071 -8164.5071 296.00322 296.00322 23346.593 23346.593 1445.158 1445.158 57000 -8092.0857 -8092.0857 -8167.6513 -8167.6513 292.44679 292.44679 23357.565 23357.565 316.76413 316.76413 Loop time of 15.2858 on 1 procs for 1000 steps with 2000 atoms Performance: 5.652 ns/day, 4.246 hours/ns, 65.420 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.954 | 14.954 | 14.954 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036148 | 0.036148 | 0.036148 | 0.0 | 0.24 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26168 | 0.26168 | 0.26168 | 0.0 | 1.71 Other | | 0.03372 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334002 ave 334002 max 334002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334002 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.734081339588, Press = -1.41879558806344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8092.0857 -8092.0857 -8167.6513 -8167.6513 292.44679 292.44679 23357.565 23357.565 316.76413 316.76413 58000 -8088.6211 -8088.6211 -8163.5236 -8163.5236 289.8801 289.8801 23362.555 23362.555 128.37333 128.37333 Loop time of 14.6767 on 1 procs for 1000 steps with 2000 atoms Performance: 5.887 ns/day, 4.077 hours/ns, 68.135 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.296 | 14.296 | 14.296 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055495 | 0.055495 | 0.055495 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31141 | 0.31141 | 0.31141 | 0.0 | 2.12 Other | | 0.01359 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333966 ave 333966 max 333966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333966 Ave neighs/atom = 166.983 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.755886048735, Press = -1.22288296489349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8088.6211 -8088.6211 -8163.5236 -8163.5236 289.8801 289.8801 23362.555 23362.555 128.37333 128.37333 59000 -8086.3572 -8086.3572 -8163.1057 -8163.1057 297.02451 297.02451 23369.864 23369.864 -427.56307 -427.56307 Loop time of 14.2334 on 1 procs for 1000 steps with 2000 atoms Performance: 6.070 ns/day, 3.954 hours/ns, 70.257 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.973 | 13.973 | 13.973 | 0.0 | 98.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076013 | 0.076013 | 0.076013 | 0.0 | 0.53 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15043 | 0.15043 | 0.15043 | 0.0 | 1.06 Other | | 0.03351 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333788 ave 333788 max 333788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333788 Ave neighs/atom = 166.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.809716339209, Press = -1.25763767742419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8086.3572 -8086.3572 -8163.1057 -8163.1057 297.02451 297.02451 23369.864 23369.864 -427.56307 -427.56307 60000 -8087.5307 -8087.5307 -8163.3654 -8163.3654 293.48789 293.48789 23372.237 23372.237 -398.61726 -398.61726 Loop time of 14.1899 on 1 procs for 1000 steps with 2000 atoms Performance: 6.089 ns/day, 3.942 hours/ns, 70.473 timesteps/s 45.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.885 | 13.885 | 13.885 | 0.0 | 97.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056192 | 0.056192 | 0.056192 | 0.0 | 0.40 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21506 | 0.21506 | 0.21506 | 0.0 | 1.52 Other | | 0.03373 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333726 ave 333726 max 333726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333726 Ave neighs/atom = 166.863 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.804602971821, Press = -1.17048297409366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8087.5307 -8087.5307 -8163.3654 -8163.3654 293.48789 293.48789 23372.237 23372.237 -398.61726 -398.61726 61000 -8092.5199 -8092.5199 -8167.3756 -8167.3756 289.69949 289.69949 23356.97 23356.97 -130.3074 -130.3074 Loop time of 13.9207 on 1 procs for 1000 steps with 2000 atoms Performance: 6.207 ns/day, 3.867 hours/ns, 71.835 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.481 | 13.481 | 13.481 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095763 | 0.095763 | 0.095763 | 0.0 | 0.69 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.31058 | 0.31058 | 0.31058 | 0.0 | 2.23 Other | | 0.03343 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333788 ave 333788 max 333788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333788 Ave neighs/atom = 166.894 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.780902911078, Press = -0.647227687702285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8092.5199 -8092.5199 -8167.3756 -8167.3756 289.69949 289.69949 23356.97 23356.97 -130.3074 -130.3074 62000 -8088.2863 -8088.2863 -8166.2013 -8166.2013 301.53929 301.53929 23353.897 23353.897 567.31638 567.31638 Loop time of 12.9922 on 1 procs for 1000 steps with 2000 atoms Performance: 6.650 ns/day, 3.609 hours/ns, 76.969 timesteps/s 50.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.63 | 12.63 | 12.63 | 0.0 | 97.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076023 | 0.076023 | 0.076023 | 0.0 | 0.59 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.21217 | 0.21217 | 0.21217 | 0.0 | 1.63 Other | | 0.07413 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333948 ave 333948 max 333948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333948 Ave neighs/atom = 166.974 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.745223843516, Press = 0.069490346322708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8088.2863 -8088.2863 -8166.2013 -8166.2013 301.53929 301.53929 23353.897 23353.897 567.31638 567.31638 63000 -8093.0366 -8093.0366 -8168.5026 -8168.5026 292.06119 292.06119 23319.208 23319.208 2701.2793 2701.2793 Loop time of 15.7219 on 1 procs for 1000 steps with 2000 atoms Performance: 5.496 ns/day, 4.367 hours/ns, 63.606 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.396 | 15.396 | 15.396 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058128 | 0.058128 | 0.058128 | 0.0 | 0.37 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25376 | 0.25376 | 0.25376 | 0.0 | 1.61 Other | | 0.01409 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333942 ave 333942 max 333942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333942 Ave neighs/atom = 166.971 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.721130083576, Press = 0.253933675068765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8093.0366 -8093.0366 -8168.5026 -8168.5026 292.06119 292.06119 23319.208 23319.208 2701.2793 2701.2793 64000 -8088.9303 -8088.9303 -8163.6293 -8163.6293 289.09291 289.09291 23309.735 23309.735 3837.0458 3837.0458 Loop time of 13.8629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.232 ns/day, 3.851 hours/ns, 72.135 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.457 | 13.457 | 13.457 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12299 | 0.12299 | 0.12299 | 0.0 | 0.89 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.1988 | 0.1988 | 0.1988 | 0.0 | 1.43 Other | | 0.08403 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334250 ave 334250 max 334250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334250 Ave neighs/atom = 167.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.690132274031, Press = -0.442009520166751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8088.9303 -8088.9303 -8163.6293 -8163.6293 289.09291 289.09291 23309.735 23309.735 3837.0458 3837.0458 65000 -8087.9526 -8087.9526 -8163.332 -8163.332 291.72608 291.72608 23334.318 23334.318 2288.6295 2288.6295 Loop time of 14.3111 on 1 procs for 1000 steps with 2000 atoms Performance: 6.037 ns/day, 3.975 hours/ns, 69.876 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.947 | 13.947 | 13.947 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097328 | 0.097328 | 0.097328 | 0.0 | 0.68 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 0.23245 | 0.23245 | 0.23245 | 0.0 | 1.62 Other | | 0.03427 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334030 ave 334030 max 334030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334030 Ave neighs/atom = 167.015 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.726557692838, Press = -1.002314620347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8087.9526 -8087.9526 -8163.332 -8163.332 291.72608 291.72608 23334.318 23334.318 2288.6295 2288.6295 66000 -8088.7738 -8088.7738 -8163.3177 -8163.3177 288.49252 288.49252 23344.18 23344.18 1359.5577 1359.5577 Loop time of 13.8232 on 1 procs for 1000 steps with 2000 atoms Performance: 6.250 ns/day, 3.840 hours/ns, 72.342 timesteps/s 48.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.436 | 13.436 | 13.436 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12796 | 0.12796 | 0.12796 | 0.0 | 0.93 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22488 | 0.22488 | 0.22488 | 0.0 | 1.63 Other | | 0.03403 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333922 ave 333922 max 333922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333922 Ave neighs/atom = 166.961 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731354105975, Press = -1.62738104439739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8088.7738 -8088.7738 -8163.3177 -8163.3177 288.49252 288.49252 23344.18 23344.18 1359.5577 1359.5577 67000 -8087.6289 -8087.6289 -8164.7028 -8164.7028 298.28388 298.28388 23371.542 23371.542 -343.36451 -343.36451 Loop time of 14.7939 on 1 procs for 1000 steps with 2000 atoms Performance: 5.840 ns/day, 4.109 hours/ns, 67.595 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.412 | 14.412 | 14.412 | 0.0 | 97.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15552 | 0.15552 | 0.15552 | 0.0 | 1.05 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19384 | 0.19384 | 0.19384 | 0.0 | 1.31 Other | | 0.03284 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.726861705765, Press = -1.3365115830791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8087.6289 -8087.6289 -8164.7028 -8164.7028 298.28388 298.28388 23371.542 23371.542 -343.36451 -343.36451 68000 -8091.4428 -8091.4428 -8164.8949 -8164.8949 284.2674 284.2674 23371.28 23371.28 -596.83925 -596.83925 Loop time of 17.0543 on 1 procs for 1000 steps with 2000 atoms Performance: 5.066 ns/day, 4.737 hours/ns, 58.636 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.655 | 16.655 | 16.655 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099057 | 0.099057 | 0.099057 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26555 | 0.26555 | 0.26555 | 0.0 | 1.56 Other | | 0.03453 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333772 ave 333772 max 333772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333772 Ave neighs/atom = 166.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.691714543574, Press = -1.14209376903011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8091.4428 -8091.4428 -8164.8949 -8164.8949 284.2674 284.2674 23371.28 23371.28 -596.83925 -596.83925 69000 -8088.4003 -8088.4003 -8164.8796 -8164.8796 295.98314 295.98314 23394.728 23394.728 -1894.5695 -1894.5695 Loop time of 17.3042 on 1 procs for 1000 steps with 2000 atoms Performance: 4.993 ns/day, 4.807 hours/ns, 57.789 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.869 | 16.869 | 16.869 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099384 | 0.099384 | 0.099384 | 0.0 | 0.57 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.32008 | 0.32008 | 0.32008 | 0.0 | 1.85 Other | | 0.01549 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333864 ave 333864 max 333864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333864 Ave neighs/atom = 166.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.665228585204, Press = -0.406218118173138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8088.4003 -8088.4003 -8164.8796 -8164.8796 295.98314 295.98314 23394.728 23394.728 -1894.5695 -1894.5695 70000 -8088.5849 -8088.5849 -8164.4481 -8164.4481 293.59869 293.59869 23394.432 23394.432 -2053.6349 -2053.6349 Loop time of 17.0327 on 1 procs for 1000 steps with 2000 atoms Performance: 5.073 ns/day, 4.731 hours/ns, 58.711 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.704 | 16.704 | 16.704 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058308 | 0.058308 | 0.058308 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25551 | 0.25551 | 0.25551 | 0.0 | 1.50 Other | | 0.01497 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333636 ave 333636 max 333636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333636 Ave neighs/atom = 166.818 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.659326688262, Press = 0.250822630292893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8088.5849 -8088.5849 -8164.4481 -8164.4481 293.59869 293.59869 23394.432 23394.432 -2053.6349 -2053.6349 71000 -8091.1853 -8091.1853 -8168.5933 -8168.5933 299.57682 299.57682 23369.309 23369.309 -508.92148 -508.92148 Loop time of 18.352 on 1 procs for 1000 steps with 2000 atoms Performance: 4.708 ns/day, 5.098 hours/ns, 54.490 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.042 | 18.042 | 18.042 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039148 | 0.039148 | 0.039148 | 0.0 | 0.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.23609 | 0.23609 | 0.23609 | 0.0 | 1.29 Other | | 0.03482 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333684 ave 333684 max 333684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333684 Ave neighs/atom = 166.842 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.641021748095, Press = 0.588050169180525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8091.1853 -8091.1853 -8168.5933 -8168.5933 299.57682 299.57682 23369.309 23369.309 -508.92148 -508.92148 72000 -8086.9869 -8086.9869 -8164.9048 -8164.9048 301.55033 301.55033 23357.025 23357.025 468.47283 468.47283 Loop time of 16.459 on 1 procs for 1000 steps with 2000 atoms Performance: 5.249 ns/day, 4.572 hours/ns, 60.757 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.011 | 16.011 | 16.011 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13945 | 0.13945 | 0.13945 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27364 | 0.27364 | 0.27364 | 0.0 | 1.66 Other | | 0.03473 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.62457901965, Press = -0.202959573407808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8086.9869 -8086.9869 -8164.9048 -8164.9048 301.55033 301.55033 23357.025 23357.025 468.47283 468.47283 73000 -8091.7013 -8091.7013 -8166.9126 -8166.9126 291.07553 291.07553 23325.317 23325.317 2738.3591 2738.3591 Loop time of 17.0955 on 1 procs for 1000 steps with 2000 atoms Performance: 5.054 ns/day, 4.749 hours/ns, 58.495 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.677 | 16.677 | 16.677 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18961 | 0.18961 | 0.18961 | 0.0 | 1.11 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21485 | 0.21485 | 0.21485 | 0.0 | 1.26 Other | | 0.01444 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333858 ave 333858 max 333858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333858 Ave neighs/atom = 166.929 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.606758341162, Press = -0.33855976365221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8091.7013 -8091.7013 -8166.9126 -8166.9126 291.07553 291.07553 23325.317 23325.317 2738.3591 2738.3591 74000 -8088.5734 -8088.5734 -8163.8129 -8163.8129 291.18474 291.18474 23334.182 23334.182 2267.5909 2267.5909 Loop time of 16.2853 on 1 procs for 1000 steps with 2000 atoms Performance: 5.305 ns/day, 4.524 hours/ns, 61.405 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.931 | 15.931 | 15.931 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037764 | 0.037764 | 0.037764 | 0.0 | 0.23 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.30265 | 0.30265 | 0.30265 | 0.0 | 1.86 Other | | 0.01437 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334172 ave 334172 max 334172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334172 Ave neighs/atom = 167.086 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.592442660875, Press = -0.885730271653733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8088.5734 -8088.5734 -8163.8129 -8163.8129 291.18474 291.18474 23334.182 23334.182 2267.5909 2267.5909 75000 -8089.5451 -8089.5451 -8165.5894 -8165.5894 294.29908 294.29908 23346.711 23346.711 1391.895 1391.895 Loop time of 15.8908 on 1 procs for 1000 steps with 2000 atoms Performance: 5.437 ns/day, 4.414 hours/ns, 62.930 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.583 | 15.583 | 15.583 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098972 | 0.098972 | 0.098972 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15426 | 0.15426 | 0.15426 | 0.0 | 0.97 Other | | 0.05495 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334018 ave 334018 max 334018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334018 Ave neighs/atom = 167.009 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.583226269932, Press = -1.55485858911512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8089.5451 -8089.5451 -8165.5894 -8165.5894 294.29908 294.29908 23346.711 23346.711 1391.895 1391.895 76000 -8088.6335 -8088.6335 -8164.2235 -8164.2235 292.54105 292.54105 23364.405 23364.405 370.30655 370.30655 Loop time of 16.671 on 1 procs for 1000 steps with 2000 atoms Performance: 5.183 ns/day, 4.631 hours/ns, 59.985 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.18 | 16.18 | 16.18 | 0.0 | 97.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16012 | 0.16012 | 0.16012 | 0.0 | 0.96 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.27555 | 0.27555 | 0.27555 | 0.0 | 1.65 Other | | 0.05486 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.60074846551, Press = -1.22771369224196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8088.6335 -8088.6335 -8164.2235 -8164.2235 292.54105 292.54105 23364.405 23364.405 370.30655 370.30655 77000 -8085.2683 -8085.2683 -8162.9326 -8162.9326 300.56893 300.56893 23380.498 23380.498 -700.01947 -700.01947 Loop time of 15.6594 on 1 procs for 1000 steps with 2000 atoms Performance: 5.517 ns/day, 4.350 hours/ns, 63.859 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.234 | 15.234 | 15.234 | 0.0 | 97.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077776 | 0.077776 | 0.077776 | 0.0 | 0.50 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.29264 | 0.29264 | 0.29264 | 0.0 | 1.87 Other | | 0.05459 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333958 ave 333958 max 333958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333958 Ave neighs/atom = 166.979 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.617932828597, Press = -0.96783304660803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8085.2683 -8085.2683 -8162.9326 -8162.9326 300.56893 300.56893 23380.498 23380.498 -700.01947 -700.01947 78000 -8089.6618 -8089.6618 -8166.6414 -8166.6414 297.91895 297.91895 23380.828 23380.828 -1075.3702 -1075.3702 Loop time of 14.9743 on 1 procs for 1000 steps with 2000 atoms Performance: 5.770 ns/day, 4.160 hours/ns, 66.781 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.578 | 14.578 | 14.578 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11824 | 0.11824 | 0.11824 | 0.0 | 0.79 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.26316 | 0.26316 | 0.26316 | 0.0 | 1.76 Other | | 0.01447 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333694 ave 333694 max 333694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333694 Ave neighs/atom = 166.847 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.64452176425, Press = -0.519462470591492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8089.6618 -8089.6618 -8166.6414 -8166.6414 297.91895 297.91895 23380.828 23380.828 -1075.3702 -1075.3702 79000 -8091.141 -8091.141 -8166.2392 -8166.2392 290.6376 290.6376 23370.78 23370.78 -511.2736 -511.2736 Loop time of 15.6842 on 1 procs for 1000 steps with 2000 atoms Performance: 5.509 ns/day, 4.357 hours/ns, 63.759 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.176 | 15.176 | 15.176 | 0.0 | 96.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.21968 | 0.21968 | 0.21968 | 0.0 | 1.40 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.25411 | 0.25411 | 0.25411 | 0.0 | 1.62 Other | | 0.0345 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334026 ave 334026 max 334026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334026 Ave neighs/atom = 167.013 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.67436853041, Press = -0.185386650188125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8091.141 -8091.141 -8166.2392 -8166.2392 290.6376 290.6376 23370.78 23370.78 -511.2736 -511.2736 80000 -8087.8237 -8087.8237 -8163.4952 -8163.4952 292.85653 292.85653 23367.246 23367.246 24.948964 24.948964 Loop time of 14.9752 on 1 procs for 1000 steps with 2000 atoms Performance: 5.770 ns/day, 4.160 hours/ns, 66.777 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.627 | 14.627 | 14.627 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13832 | 0.13832 | 0.13832 | 0.0 | 0.92 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15438 | 0.15438 | 0.15438 | 0.0 | 1.03 Other | | 0.05541 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333960 ave 333960 max 333960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333960 Ave neighs/atom = 166.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.65638685984, Press = -0.0560359001403487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8087.8237 -8087.8237 -8163.4952 -8163.4952 292.85653 292.85653 23367.246 23367.246 24.948964 24.948964 81000 -8093.4288 -8093.4288 -8168.006 -8168.006 288.62152 288.62152 23315.472 23315.472 3137.0813 3137.0813 Loop time of 15.3476 on 1 procs for 1000 steps with 2000 atoms Performance: 5.630 ns/day, 4.263 hours/ns, 65.157 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.931 | 14.931 | 14.931 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10811 | 0.10811 | 0.10811 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.23378 | 0.23378 | 0.23378 | 0.0 | 1.52 Other | | 0.07506 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333804 ave 333804 max 333804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333804 Ave neighs/atom = 166.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.638033076666, Press = 0.560118751944575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8093.4288 -8093.4288 -8168.006 -8168.006 288.62152 288.62152 23315.472 23315.472 3137.0813 3137.0813 82000 -8089.0628 -8089.0628 -8163.7762 -8163.7762 289.14875 289.14875 23325.681 23325.681 2788.3969 2788.3969 Loop time of 14.112 on 1 procs for 1000 steps with 2000 atoms Performance: 6.122 ns/day, 3.920 hours/ns, 70.862 timesteps/s 46.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.796 | 13.796 | 13.796 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088031 | 0.088031 | 0.088031 | 0.0 | 0.62 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.21273 | 0.21273 | 0.21273 | 0.0 | 1.51 Other | | 0.01474 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334268 ave 334268 max 334268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334268 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.629467508581, Press = -0.600736524196815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8089.0628 -8089.0628 -8163.7762 -8163.7762 289.14875 289.14875 23325.681 23325.681 2788.3969 2788.3969 83000 -8086.4297 -8086.4297 -8166.0928 -8166.0928 308.30407 308.30407 23346.507 23346.507 1220.1936 1220.1936 Loop time of 14.9565 on 1 procs for 1000 steps with 2000 atoms Performance: 5.777 ns/day, 4.155 hours/ns, 66.860 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.64 | 14.64 | 14.64 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058036 | 0.058036 | 0.058036 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22381 | 0.22381 | 0.22381 | 0.0 | 1.50 Other | | 0.03442 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334044 ave 334044 max 334044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334044 Ave neighs/atom = 167.022 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.635211235045, Press = -0.585697871827703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8086.4297 -8086.4297 -8166.0928 -8166.0928 308.30407 308.30407 23346.507 23346.507 1220.1936 1220.1936 84000 -8088.1243 -8088.1243 -8165.0232 -8165.0232 297.60677 297.60677 23364.744 23364.744 37.741276 37.741276 Loop time of 14.0636 on 1 procs for 1000 steps with 2000 atoms Performance: 6.144 ns/day, 3.907 hours/ns, 71.106 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.64 | 13.64 | 13.64 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098597 | 0.098597 | 0.098597 | 0.0 | 0.70 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29014 | 0.29014 | 0.29014 | 0.0 | 2.06 Other | | 0.035 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334116 ave 334116 max 334116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334116 Ave neighs/atom = 167.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.682224932455, Press = -0.877285046715325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8088.1243 -8088.1243 -8165.0232 -8165.0232 297.60677 297.60677 23364.744 23364.744 37.741276 37.741276 85000 -8088.8709 -8088.8709 -8165.3333 -8165.3333 295.91714 295.91714 23367.067 23367.067 -131.96144 -131.96144 Loop time of 14.3878 on 1 procs for 1000 steps with 2000 atoms Performance: 6.005 ns/day, 3.997 hours/ns, 69.503 timesteps/s 46.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 98.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058217 | 0.058217 | 0.058217 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18283 | 0.18283 | 0.18283 | 0.0 | 1.27 Other | | 0.01491 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.696309144699, Press = -0.916083161718955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8088.8709 -8088.8709 -8165.3333 -8165.3333 295.91714 295.91714 23367.067 23367.067 -131.96144 -131.96144 86000 -8087.8537 -8087.8537 -8164.2807 -8164.2807 295.78019 295.78019 23375.849 23375.849 -591.90496 -591.90496 Loop time of 13.6373 on 1 procs for 1000 steps with 2000 atoms Performance: 6.336 ns/day, 3.788 hours/ns, 73.328 timesteps/s 49.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.279 | 13.279 | 13.279 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075607 | 0.075607 | 0.075607 | 0.0 | 0.55 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.24761 | 0.24761 | 0.24761 | 0.0 | 1.82 Other | | 0.03468 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.731077313218, Press = -0.873487587520814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8087.8537 -8087.8537 -8164.2807 -8164.2807 295.78019 295.78019 23375.849 23375.849 -591.90496 -591.90496 87000 -8089.2473 -8089.2473 -8164.2786 -8164.2786 290.37897 290.37897 23369.857 23369.857 166.13982 166.13982 Loop time of 14.2828 on 1 procs for 1000 steps with 2000 atoms Performance: 6.049 ns/day, 3.967 hours/ns, 70.014 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.981 | 13.981 | 13.981 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10043 | 0.10043 | 0.10043 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.18576 | 0.18576 | 0.18576 | 0.0 | 1.30 Other | | 0.01581 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333782 ave 333782 max 333782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333782 Ave neighs/atom = 166.891 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.732327885802, Press = -0.400074833436992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8089.2473 -8089.2473 -8164.2786 -8164.2786 290.37897 290.37897 23369.857 23369.857 166.13982 166.13982 88000 -8088.1892 -8088.1892 -8165.0619 -8165.0619 297.50519 297.50519 23370.736 23370.736 -24.576202 -24.576202 Loop time of 13.8598 on 1 procs for 1000 steps with 2000 atoms Performance: 6.234 ns/day, 3.850 hours/ns, 72.151 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.579 | 13.579 | 13.579 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080245 | 0.080245 | 0.080245 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17441 | 0.17441 | 0.17441 | 0.0 | 1.26 Other | | 0.02577 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333810 ave 333810 max 333810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333810 Ave neighs/atom = 166.905 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.734764605151, Press = -0.276592106083268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8088.1892 -8088.1892 -8165.0619 -8165.0619 297.50519 297.50519 23370.736 23370.736 -24.576202 -24.576202 89000 -8086.3665 -8086.3665 -8164.1931 -8164.1931 301.197 301.197 23351.501 23351.501 992.69655 992.69655 Loop time of 13.8157 on 1 procs for 1000 steps with 2000 atoms Performance: 6.254 ns/day, 3.838 hours/ns, 72.382 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.462 | 13.462 | 13.462 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060452 | 0.060452 | 0.060452 | 0.0 | 0.44 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.25773 | 0.25773 | 0.25773 | 0.0 | 1.87 Other | | 0.03529 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333814 ave 333814 max 333814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333814 Ave neighs/atom = 166.907 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.730575449935, Press = -0.252545665635446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8086.3665 -8086.3665 -8164.1931 -8164.1931 301.197 301.197 23351.501 23351.501 992.69655 992.69655 90000 -8088.6701 -8088.6701 -8163.613 -8163.613 290.03697 290.03697 23330.274 23330.274 2625.9378 2625.9378 Loop time of 13.2637 on 1 procs for 1000 steps with 2000 atoms Performance: 6.514 ns/day, 3.684 hours/ns, 75.394 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.873 | 12.873 | 12.873 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14151 | 0.14151 | 0.14151 | 0.0 | 1.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21442 | 0.21442 | 0.21442 | 0.0 | 1.62 Other | | 0.03466 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333672 ave 333672 max 333672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333672 Ave neighs/atom = 166.836 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.751059438388, Press = -0.859354743558868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8088.6701 -8088.6701 -8163.613 -8163.613 290.03697 290.03697 23330.274 23330.274 2625.9378 2625.9378 91000 -8088.2406 -8088.2406 -8164.7645 -8164.7645 296.15532 296.15532 23347.166 23347.166 1424.084 1424.084 Loop time of 13.1605 on 1 procs for 1000 steps with 2000 atoms Performance: 6.565 ns/day, 3.656 hours/ns, 75.985 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.896 | 12.896 | 12.896 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.118 | 0.118 | 0.118 | 0.0 | 0.90 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13274 | 0.13274 | 0.13274 | 0.0 | 1.01 Other | | 0.01391 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.763079668673, Press = -1.2897792014049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8088.2406 -8088.2406 -8164.7645 -8164.7645 296.15532 296.15532 23347.166 23347.166 1424.084 1424.084 92000 -8088.5632 -8088.5632 -8163.6234 -8163.6234 290.49092 290.49092 23392.251 23392.251 -1683.1792 -1683.1792 Loop time of 13.0704 on 1 procs for 1000 steps with 2000 atoms Performance: 6.610 ns/day, 3.631 hours/ns, 76.508 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.826 | 12.826 | 12.826 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097582 | 0.097582 | 0.097582 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11225 | 0.11225 | 0.11225 | 0.0 | 0.86 Other | | 0.03426 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 166.978 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.798544864412, Press = -1.54658703418011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8088.5632 -8088.5632 -8163.6234 -8163.6234 290.49092 290.49092 23392.251 23392.251 -1683.1792 -1683.1792 93000 -8089.0482 -8089.0482 -8167.516 -8167.516 303.67836 303.67836 23397.036 23397.036 -1838.7075 -1838.7075 Loop time of 13.0876 on 1 procs for 1000 steps with 2000 atoms Performance: 6.602 ns/day, 3.635 hours/ns, 76.408 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.722 | 12.722 | 12.722 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09885 | 0.09885 | 0.09885 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.21278 | 0.21278 | 0.21278 | 0.0 | 1.63 Other | | 0.05414 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333610 ave 333610 max 333610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333610 Ave neighs/atom = 166.805 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.810658376646, Press = -0.799939757200107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8089.0482 -8089.0482 -8167.516 -8167.516 303.67836 303.67836 23397.036 23397.036 -1838.7075 -1838.7075 94000 -8087.2965 -8087.2965 -8161.5213 -8161.5213 287.25751 287.25751 23390.926 23390.926 -1289.6967 -1289.6967 Loop time of 13.1576 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.002 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.913 | 12.913 | 12.913 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077742 | 0.077742 | 0.077742 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1328 | 0.1328 | 0.1328 | 0.0 | 1.01 Other | | 0.03426 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333968 ave 333968 max 333968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333968 Ave neighs/atom = 166.984 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848562521816, Press = 0.00409994462017043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8087.2965 -8087.2965 -8161.5213 -8161.5213 287.25751 287.25751 23390.926 23390.926 -1289.6967 -1289.6967 95000 -8088.7292 -8088.7292 -8165.3485 -8165.3485 296.52484 296.52484 23372.003 23372.003 -231.28702 -231.28702 Loop time of 13.1567 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.007 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.83 | 12.83 | 12.83 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057792 | 0.057792 | 0.057792 | 0.0 | 0.44 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21396 | 0.21396 | 0.21396 | 0.0 | 1.63 Other | | 0.05469 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333406 ave 333406 max 333406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333406 Ave neighs/atom = 166.703 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8525531776, Press = 0.312927692102827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8088.7292 -8088.7292 -8165.3485 -8165.3485 296.52484 296.52484 23372.003 23372.003 -231.28702 -231.28702 96000 -8088.1508 -8088.1508 -8162.4282 -8162.4282 287.46133 287.46133 23361.603 23361.603 412.0773 412.0773 Loop time of 13.109 on 1 procs for 1000 steps with 2000 atoms Performance: 6.591 ns/day, 3.641 hours/ns, 76.284 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.864 | 12.864 | 12.864 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038747 | 0.038747 | 0.038747 | 0.0 | 0.30 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.1718 | 0.1718 | 0.1718 | 0.0 | 1.31 Other | | 0.03435 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333832 ave 333832 max 333832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333832 Ave neighs/atom = 166.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.851964690263, Press = -0.173715651968926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8088.1508 -8088.1508 -8162.4282 -8162.4282 287.46133 287.46133 23361.603 23361.603 412.0773 412.0773 97000 -8091.0297 -8091.0297 -8167.1454 -8167.1454 294.57595 294.57595 23349.49 23349.49 886.91393 886.91393 Loop time of 12.4672 on 1 procs for 1000 steps with 2000 atoms Performance: 6.930 ns/day, 3.463 hours/ns, 80.210 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.142 | 12.142 | 12.142 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13827 | 0.13827 | 0.13827 | 0.0 | 1.11 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15226 | 0.15226 | 0.15226 | 0.0 | 1.22 Other | | 0.0345 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333920 ave 333920 max 333920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333920 Ave neighs/atom = 166.96 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.837722725209, Press = -0.37329850443763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8091.0297 -8091.0297 -8167.1454 -8167.1454 294.57595 294.57595 23349.49 23349.49 886.91393 886.91393 98000 -8087.9461 -8087.9461 -8164.5589 -8164.5589 296.49939 296.49939 23350.83 23350.83 979.64565 979.64565 Loop time of 13.2207 on 1 procs for 1000 steps with 2000 atoms Performance: 6.535 ns/day, 3.672 hours/ns, 75.639 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.935 | 12.935 | 12.935 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097731 | 0.097731 | 0.097731 | 0.0 | 0.74 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17306 | 0.17306 | 0.17306 | 0.0 | 1.31 Other | | 0.01448 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334138 ave 334138 max 334138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334138 Ave neighs/atom = 167.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846107527664, Press = -0.314169768750641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8087.9461 -8087.9461 -8164.5589 -8164.5589 296.49939 296.49939 23350.83 23350.83 979.64565 979.64565 99000 -8090.312 -8090.312 -8165.5235 -8165.5235 291.07642 291.07642 23336.572 23336.572 1631.5869 1631.5869 Loop time of 11.7103 on 1 procs for 1000 steps with 2000 atoms Performance: 7.378 ns/day, 3.253 hours/ns, 85.395 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.447 | 11.447 | 11.447 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077428 | 0.077428 | 0.077428 | 0.0 | 0.66 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.17115 | 0.17115 | 0.17115 | 0.0 | 1.46 Other | | 0.0142 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333794 ave 333794 max 333794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333794 Ave neighs/atom = 166.897 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.848388382032, Press = -0.349211115003032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8090.312 -8090.312 -8165.5235 -8165.5235 291.07642 291.07642 23336.572 23336.572 1631.5869 1631.5869 100000 -8088.2458 -8088.2458 -8165.3323 -8165.3323 298.33278 298.33278 23328.874 23328.874 2615.0868 2615.0868 Loop time of 10.4322 on 1 procs for 1000 steps with 2000 atoms Performance: 8.282 ns/day, 2.898 hours/ns, 95.857 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.227 | 10.227 | 10.227 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057663 | 0.057663 | 0.057663 | 0.0 | 0.55 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11229 | 0.11229 | 0.11229 | 0.0 | 1.08 Other | | 0.03506 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.85846288804, Press = -0.703503719499734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8088.2458 -8088.2458 -8165.3323 -8165.3323 298.33278 298.33278 23328.874 23328.874 2615.0868 2615.0868 101000 -8087.2348 -8087.2348 -8162.9125 -8162.9125 292.88057 292.88057 23333.613 23333.613 2319.6926 2319.6926 Loop time of 12.4764 on 1 procs for 1000 steps with 2000 atoms Performance: 6.925 ns/day, 3.466 hours/ns, 80.151 timesteps/s 52.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.291 | 12.291 | 12.291 | 0.0 | 98.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07806 | 0.07806 | 0.07806 | 0.0 | 0.63 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.092909 | 0.092909 | 0.092909 | 0.0 | 0.74 Other | | 0.0146 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334048 ave 334048 max 334048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334048 Ave neighs/atom = 167.024 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.88047389897, Press = -0.676420730515504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8087.2348 -8087.2348 -8162.9125 -8162.9125 292.88057 292.88057 23333.613 23333.613 2319.6926 2319.6926 102000 -8090.1861 -8090.1861 -8166.5275 -8166.5275 295.44927 295.44927 23339.704 23339.704 1744.8447 1744.8447 Loop time of 10.5447 on 1 procs for 1000 steps with 2000 atoms Performance: 8.194 ns/day, 2.929 hours/ns, 94.834 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.297 | 10.297 | 10.297 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060096 | 0.060096 | 0.060096 | 0.0 | 0.57 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.15303 | 0.15303 | 0.15303 | 0.0 | 1.45 Other | | 0.03449 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333974 ave 333974 max 333974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333974 Ave neighs/atom = 166.987 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.87482536329, Press = -0.725673772903239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8090.1861 -8090.1861 -8166.5275 -8166.5275 295.44927 295.44927 23339.704 23339.704 1744.8447 1744.8447 103000 -8087.8209 -8087.8209 -8165.6181 -8165.6181 301.08331 301.08331 23349.731 23349.731 1362.9207 1362.9207 Loop time of 11.0532 on 1 procs for 1000 steps with 2000 atoms Performance: 7.817 ns/day, 3.070 hours/ns, 90.471 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.806 | 10.806 | 10.806 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059301 | 0.059301 | 0.059301 | 0.0 | 0.54 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15304 | 0.15304 | 0.15304 | 0.0 | 1.38 Other | | 0.03478 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333980 ave 333980 max 333980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333980 Ave neighs/atom = 166.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881613254604, Press = -0.830702196252508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8087.8209 -8087.8209 -8165.6181 -8165.6181 301.08331 301.08331 23349.731 23349.731 1362.9207 1362.9207 104000 -8089.9223 -8089.9223 -8165.3592 -8165.3592 291.94874 291.94874 23339.903 23339.903 2004.9897 2004.9897 Loop time of 9.92641 on 1 procs for 1000 steps with 2000 atoms Performance: 8.704 ns/day, 2.757 hours/ns, 100.741 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.701 | 9.701 | 9.701 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078246 | 0.078246 | 0.078246 | 0.0 | 0.79 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13269 | 0.13269 | 0.13269 | 0.0 | 1.34 Other | | 0.01442 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334040 ave 334040 max 334040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334040 Ave neighs/atom = 167.02 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.878192061181, Press = -1.15567365199934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8089.9223 -8089.9223 -8165.3592 -8165.3592 291.94874 291.94874 23339.903 23339.903 2004.9897 2004.9897 105000 -8091.0268 -8091.0268 -8164.8147 -8164.8147 285.56688 285.56688 23346.405 23346.405 1274.5525 1274.5525 Loop time of 9.17493 on 1 procs for 1000 steps with 2000 atoms Performance: 9.417 ns/day, 2.549 hours/ns, 108.993 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0111 | 9.0111 | 9.0111 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058192 | 0.058192 | 0.058192 | 0.0 | 0.63 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.091385 | 0.091385 | 0.091385 | 0.0 | 1.00 Other | | 0.0142 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334034 ave 334034 max 334034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334034 Ave neighs/atom = 167.017 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844453339391, Press = -1.66736226469451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8091.0268 -8091.0268 -8164.8147 -8164.8147 285.56688 285.56688 23346.405 23346.405 1274.5525 1274.5525 106000 -8086.499 -8086.499 -8164.6281 -8164.6281 302.36797 302.36797 23378.281 23378.281 -499.84917 -499.84917 Loop time of 9.96486 on 1 procs for 1000 steps with 2000 atoms Performance: 8.670 ns/day, 2.768 hours/ns, 100.353 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7796 | 9.7796 | 9.7796 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057816 | 0.057816 | 0.057816 | 0.0 | 0.58 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.11282 | 0.11282 | 0.11282 | 0.0 | 1.13 Other | | 0.01456 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334022 ave 334022 max 334022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334022 Ave neighs/atom = 167.011 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.845354001486, Press = -1.13646667760545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8086.499 -8086.499 -8164.6281 -8164.6281 302.36797 302.36797 23378.281 23378.281 -499.84917 -499.84917 107000 -8088.5715 -8088.5715 -8163.7623 -8163.7623 290.99615 290.99615 23393.531 23393.531 -2004.6644 -2004.6644 Loop time of 9.65594 on 1 procs for 1000 steps with 2000 atoms Performance: 8.948 ns/day, 2.682 hours/ns, 103.563 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4512 | 9.4512 | 9.4512 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057656 | 0.057656 | 0.057656 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13247 | 0.13247 | 0.13247 | 0.0 | 1.37 Other | | 0.01458 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333842 ave 333842 max 333842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333842 Ave neighs/atom = 166.921 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.831692268458, Press = -0.752015615138731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8088.5715 -8088.5715 -8163.7623 -8163.7623 290.99615 290.99615 23393.531 23393.531 -2004.6644 -2004.6644 108000 -8091.2999 -8091.2999 -8165.6445 -8165.6445 287.72142 287.72142 23389.031 23389.031 -1555.3417 -1555.3417 Loop time of 11.2688 on 1 procs for 1000 steps with 2000 atoms Performance: 7.667 ns/day, 3.130 hours/ns, 88.741 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.985 | 10.985 | 10.985 | 0.0 | 97.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077528 | 0.077528 | 0.077528 | 0.0 | 0.69 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.1721 | 0.1721 | 0.1721 | 0.0 | 1.53 Other | | 0.03438 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333626 ave 333626 max 333626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333626 Ave neighs/atom = 166.813 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.8224481158, Press = -0.131894395485043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8091.2999 -8091.2999 -8165.6445 -8165.6445 287.72142 287.72142 23389.031 23389.031 -1555.3417 -1555.3417 109000 -8086.6211 -8086.6211 -8164.2507 -8164.2507 300.43432 300.43432 23359.769 23359.769 307.21704 307.21704 Loop time of 10.4463 on 1 procs for 1000 steps with 2000 atoms Performance: 8.271 ns/day, 2.902 hours/ns, 95.728 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.196 | 10.196 | 10.196 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039779 | 0.039779 | 0.039779 | 0.0 | 0.38 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19461 | 0.19461 | 0.19461 | 0.0 | 1.86 Other | | 0.01567 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333804 ave 333804 max 333804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333804 Ave neighs/atom = 166.902 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806582852358, Press = -0.00501742301728975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8086.6211 -8086.6211 -8164.2507 -8164.2507 300.43432 300.43432 23359.769 23359.769 307.21704 307.21704 110000 -8091.0258 -8091.0258 -8165.614 -8165.614 288.66407 288.66407 23346.059 23346.059 1172.3816 1172.3816 Loop time of 10.6732 on 1 procs for 1000 steps with 2000 atoms Performance: 8.095 ns/day, 2.965 hours/ns, 93.692 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.419 | 10.419 | 10.419 | 0.0 | 97.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060848 | 0.060848 | 0.060848 | 0.0 | 0.57 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13713 | 0.13713 | 0.13713 | 0.0 | 1.28 Other | | 0.05617 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333944 ave 333944 max 333944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333944 Ave neighs/atom = 166.972 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806437350318, Press = -0.279613001524544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8091.0258 -8091.0258 -8165.614 -8165.614 288.66407 288.66407 23346.059 23346.059 1172.3816 1172.3816 111000 -8088.9255 -8088.9255 -8163.2415 -8163.2415 287.61048 287.61048 23345.909 23345.909 1535.0695 1535.0695 Loop time of 13.2459 on 1 procs for 1000 steps with 2000 atoms Performance: 6.523 ns/day, 3.679 hours/ns, 75.495 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.872 | 12.872 | 12.872 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12072 | 0.12072 | 0.12072 | 0.0 | 0.91 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2172 | 0.2172 | 0.2172 | 0.0 | 1.64 Other | | 0.0362 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333982 ave 333982 max 333982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333982 Ave neighs/atom = 166.991 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.805954777512, Press = -0.391259556946022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8088.9255 -8088.9255 -8163.2415 -8163.2415 287.61048 287.61048 23345.909 23345.909 1535.0695 1535.0695 112000 -8089.2607 -8089.2607 -8163.912 -8163.912 288.90836 288.90836 23342.051 23342.051 1622.6745 1622.6745 Loop time of 13.852 on 1 procs for 1000 steps with 2000 atoms Performance: 6.237 ns/day, 3.848 hours/ns, 72.192 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.433 | 13.433 | 13.433 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1043 | 0.1043 | 0.1043 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27768 | 0.27768 | 0.27768 | 0.0 | 2.00 Other | | 0.03674 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333894 ave 333894 max 333894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333894 Ave neighs/atom = 166.947 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.818917103815, Press = -0.952706508403796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8089.2607 -8089.2607 -8163.912 -8163.912 288.90836 288.90836 23342.051 23342.051 1622.6745 1622.6745 113000 -8085.585 -8085.585 -8164.3661 -8164.3661 304.89105 304.89105 23344.628 23344.628 1393.0051 1393.0051 Loop time of 13.8559 on 1 procs for 1000 steps with 2000 atoms Performance: 6.236 ns/day, 3.849 hours/ns, 72.171 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.58 | 13.58 | 13.58 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081103 | 0.081103 | 0.081103 | 0.0 | 0.59 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15851 | 0.15851 | 0.15851 | 0.0 | 1.14 Other | | 0.0363 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333960 ave 333960 max 333960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333960 Ave neighs/atom = 166.98 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.833648655345, Press = -1.46671301248143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8085.585 -8085.585 -8164.3661 -8164.3661 304.89105 304.89105 23344.628 23344.628 1393.0051 1393.0051 114000 -8090.5945 -8090.5945 -8167.4542 -8167.4542 297.45519 297.45519 23388.742 23388.742 -1795.1859 -1795.1859 Loop time of 13.7308 on 1 procs for 1000 steps with 2000 atoms Performance: 6.292 ns/day, 3.814 hours/ns, 72.829 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.42 | 13.42 | 13.42 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10139 | 0.10139 | 0.10139 | 0.0 | 0.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17279 | 0.17279 | 0.17279 | 0.0 | 1.26 Other | | 0.0361 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333850 ave 333850 max 333850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333850 Ave neighs/atom = 166.925 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854934471904, Press = -1.51673481826548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8090.5945 -8090.5945 -8167.4542 -8167.4542 297.45519 297.45519 23388.742 23388.742 -1795.1859 -1795.1859 115000 -8088.1909 -8088.1909 -8165.0568 -8165.0568 297.47904 297.47904 23381.968 23381.968 -981.39134 -981.39134 Loop time of 13.6629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.324 ns/day, 3.795 hours/ns, 73.191 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.25 | 13.25 | 13.25 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18078 | 0.18078 | 0.18078 | 0.0 | 1.32 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.1961 | 0.1961 | 0.1961 | 0.0 | 1.44 Other | | 0.03619 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333838 ave 333838 max 333838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333838 Ave neighs/atom = 166.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.865782068801, Press = -0.88868815183496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8088.1909 -8088.1909 -8165.0568 -8165.0568 297.47904 297.47904 23381.968 23381.968 -981.39134 -981.39134 116000 -8092.2079 -8092.2079 -8167.3531 -8167.3531 290.81987 290.81987 23389.302 23389.302 -1873.5629 -1873.5629 Loop time of 13.9645 on 1 procs for 1000 steps with 2000 atoms Performance: 6.187 ns/day, 3.879 hours/ns, 71.610 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.666 | 13.666 | 13.666 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10297 | 0.10297 | 0.10297 | 0.0 | 0.74 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.15933 | 0.15933 | 0.15933 | 0.0 | 1.14 Other | | 0.03654 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846528304552, Press = -0.713578117802326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8092.2079 -8092.2079 -8167.3531 -8167.3531 290.81987 290.81987 23389.302 23389.302 -1873.5629 -1873.5629 117000 -8089.6296 -8089.6296 -8164.7452 -8164.7452 290.70524 290.70524 23382.73 23382.73 -1201.7948 -1201.7948 Loop time of 13.6214 on 1 procs for 1000 steps with 2000 atoms Performance: 6.343 ns/day, 3.784 hours/ns, 73.414 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.265 | 13.265 | 13.265 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081355 | 0.081355 | 0.081355 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25823 | 0.25823 | 0.25823 | 0.0 | 1.90 Other | | 0.0163 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333906 ave 333906 max 333906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333906 Ave neighs/atom = 166.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.842356102782, Press = -0.554389900441276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8089.6296 -8089.6296 -8164.7452 -8164.7452 290.70524 290.70524 23382.73 23382.73 -1201.7948 -1201.7948 118000 -8088.2056 -8088.2056 -8164.4138 -8164.4138 294.93383 294.93383 23399.706 23399.706 -2238.0332 -2238.0332 Loop time of 13.4251 on 1 procs for 1000 steps with 2000 atoms Performance: 6.436 ns/day, 3.729 hours/ns, 74.488 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.074 | 13.074 | 13.074 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060761 | 0.060761 | 0.060761 | 0.0 | 0.45 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.27526 | 0.27526 | 0.27526 | 0.0 | 2.05 Other | | 0.01547 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333596 ave 333596 max 333596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333596 Ave neighs/atom = 166.798 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844106193795, Press = -0.269644495409611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8088.2056 -8088.2056 -8164.4138 -8164.4138 294.93383 294.93383 23399.706 23399.706 -2238.0332 -2238.0332 119000 -8091.6612 -8091.6612 -8165.9332 -8165.9332 287.44018 287.44018 23384.087 23384.087 -1476.9945 -1476.9945 Loop time of 13.5438 on 1 procs for 1000 steps with 2000 atoms Performance: 6.379 ns/day, 3.762 hours/ns, 73.834 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.188 | 13.188 | 13.188 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12112 | 0.12112 | 0.12112 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19893 | 0.19893 | 0.19893 | 0.0 | 1.47 Other | | 0.03609 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333678 ave 333678 max 333678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333678 Ave neighs/atom = 166.839 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844814661952, Press = 0.181963841487821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8091.6612 -8091.6612 -8165.9332 -8165.9332 287.44018 287.44018 23384.087 23384.087 -1476.9945 -1476.9945 120000 -8086.3714 -8086.3714 -8163.1235 -8163.1235 297.0385 297.0385 23354.471 23354.471 705.75625 705.75625 Loop time of 13.5916 on 1 procs for 1000 steps with 2000 atoms Performance: 6.357 ns/day, 3.775 hours/ns, 73.575 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.237 | 13.237 | 13.237 | 0.0 | 97.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14185 | 0.14185 | 0.14185 | 0.0 | 1.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1767 | 0.1767 | 0.1767 | 0.0 | 1.30 Other | | 0.03619 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333832 ave 333832 max 333832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333832 Ave neighs/atom = 166.916 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.850146576702, Press = 0.399605594891249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8086.3714 -8086.3714 -8163.1235 -8163.1235 297.0385 297.0385 23354.471 23354.471 705.75625 705.75625 121000 -8087.7679 -8087.7679 -8165.0505 -8165.0505 299.09156 299.09156 23337.387 23337.387 1480.9954 1480.9954 Loop time of 13.6316 on 1 procs for 1000 steps with 2000 atoms Performance: 6.338 ns/day, 3.787 hours/ns, 73.359 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.245 | 13.245 | 13.245 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12387 | 0.12387 | 0.12387 | 0.0 | 0.91 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21688 | 0.21688 | 0.21688 | 0.0 | 1.59 Other | | 0.04575 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333830 ave 333830 max 333830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333830 Ave neighs/atom = 166.915 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.853026107407, Press = -0.248822958855604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8087.7679 -8087.7679 -8165.0505 -8165.0505 299.09156 299.09156 23337.387 23337.387 1480.9954 1480.9954 122000 -8090.3697 -8090.3697 -8165.8673 -8165.8673 292.18341 292.18341 23325.582 23325.582 2308.6836 2308.6836 Loop time of 13.587 on 1 procs for 1000 steps with 2000 atoms Performance: 6.359 ns/day, 3.774 hours/ns, 73.599 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.163 | 13.163 | 13.163 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20039 | 0.20039 | 0.20039 | 0.0 | 1.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20746 | 0.20746 | 0.20746 | 0.0 | 1.53 Other | | 0.01595 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333952 ave 333952 max 333952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333952 Ave neighs/atom = 166.976 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.829289897391, Press = -0.393267237413824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8090.3697 -8090.3697 -8165.8673 -8165.8673 292.18341 292.18341 23325.582 23325.582 2308.6836 2308.6836 123000 -8085.5134 -8085.5134 -8163.416 -8163.416 301.49099 301.49099 23346.817 23346.817 1059.0846 1059.0846 Loop time of 13.5887 on 1 procs for 1000 steps with 2000 atoms Performance: 6.358 ns/day, 3.775 hours/ns, 73.591 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.355 | 13.355 | 13.355 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060572 | 0.060572 | 0.060572 | 0.0 | 0.45 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13731 | 0.13731 | 0.13731 | 0.0 | 1.01 Other | | 0.03579 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333998 ave 333998 max 333998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333998 Ave neighs/atom = 166.999 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843398708629, Press = -0.875202341111675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8085.5134 -8085.5134 -8163.416 -8163.416 301.49099 301.49099 23346.817 23346.817 1059.0846 1059.0846 124000 -8089.7076 -8089.7076 -8164.842 -8164.842 290.77795 290.77795 23347.542 23347.542 1121.4151 1121.4151 Loop time of 13.251 on 1 procs for 1000 steps with 2000 atoms Performance: 6.520 ns/day, 3.681 hours/ns, 75.466 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.923 | 12.923 | 12.923 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098705 | 0.098705 | 0.098705 | 0.0 | 0.74 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19394 | 0.19394 | 0.19394 | 0.0 | 1.46 Other | | 0.03526 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334066 ave 334066 max 334066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334066 Ave neighs/atom = 167.033 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.854869939875, Press = -0.947699238687863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8089.7076 -8089.7076 -8164.842 -8164.842 290.77795 290.77795 23347.542 23347.542 1121.4151 1121.4151 125000 -8087.2927 -8087.2927 -8164.3094 -8164.3094 298.06236 298.06236 23384.402 23384.402 -1478.4671 -1478.4671 Loop time of 13.4833 on 1 procs for 1000 steps with 2000 atoms Performance: 6.408 ns/day, 3.745 hours/ns, 74.166 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.09 | 13.09 | 13.09 | 0.0 | 97.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080884 | 0.080884 | 0.080884 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2561 | 0.2561 | 0.2561 | 0.0 | 1.90 Other | | 0.05604 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333906 ave 333906 max 333906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333906 Ave neighs/atom = 166.953 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.884062673082, Press = -0.763379034285167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8087.2927 -8087.2927 -8164.3094 -8164.3094 298.06236 298.06236 23384.402 23384.402 -1478.4671 -1478.4671 126000 -8091.6613 -8091.6613 -8164.9116 -8164.9116 283.48596 283.48596 23384.588 23384.588 -1807.8355 -1807.8355 Loop time of 13.9271 on 1 procs for 1000 steps with 2000 atoms Performance: 6.204 ns/day, 3.869 hours/ns, 71.803 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.611 | 13.611 | 13.611 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061822 | 0.061822 | 0.061822 | 0.0 | 0.44 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1981 | 0.1981 | 0.1981 | 0.0 | 1.42 Other | | 0.05652 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333728 ave 333728 max 333728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333728 Ave neighs/atom = 166.864 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.883494110707, Press = -0.705808209470742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8091.6613 -8091.6613 -8164.9116 -8164.9116 283.48596 283.48596 23384.588 23384.588 -1807.8355 -1807.8355 127000 -8088.4037 -8088.4037 -8163.4437 -8163.4437 290.4128 290.4128 23397.377 23397.377 -1952.0811 -1952.0811 Loop time of 13.4704 on 1 procs for 1000 steps with 2000 atoms Performance: 6.414 ns/day, 3.742 hours/ns, 74.237 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.177 | 13.177 | 13.177 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04081 | 0.04081 | 0.04081 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.23685 | 0.23685 | 0.23685 | 0.0 | 1.76 Other | | 0.01592 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333710 ave 333710 max 333710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333710 Ave neighs/atom = 166.855 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.877063871122, Press = -0.414970348847737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8088.4037 -8088.4037 -8163.4437 -8163.4437 290.4128 290.4128 23397.377 23397.377 -1952.0811 -1952.0811 128000 -8090.1714 -8090.1714 -8164.6906 -8164.6906 288.397 288.397 23387.455 23387.455 -1802.3429 -1802.3429 Loop time of 13.4688 on 1 procs for 1000 steps with 2000 atoms Performance: 6.415 ns/day, 3.741 hours/ns, 74.246 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.156 | 13.156 | 13.156 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060644 | 0.060644 | 0.060644 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23638 | 0.23638 | 0.23638 | 0.0 | 1.76 Other | | 0.0158 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333566 ave 333566 max 333566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333566 Ave neighs/atom = 166.783 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86440141568, Press = -0.200626314788492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8090.1714 -8090.1714 -8164.6906 -8164.6906 288.397 288.397 23387.455 23387.455 -1802.3429 -1802.3429 129000 -8087.0327 -8087.0327 -8163.7803 -8163.7803 297.02113 297.02113 23400.867 23400.867 -2350.5822 -2350.5822 Loop time of 13.2902 on 1 procs for 1000 steps with 2000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.243 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.081 | 13.081 | 13.081 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039755 | 0.039755 | 0.039755 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15394 | 0.15394 | 0.15394 | 0.0 | 1.16 Other | | 0.01525 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333838 ave 333838 max 333838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333838 Ave neighs/atom = 166.919 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868874105758, Press = -0.12290244852591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8087.0327 -8087.0327 -8163.7803 -8163.7803 297.02113 297.02113 23400.867 23400.867 -2350.5822 -2350.5822 130000 -8088.2954 -8088.2954 -8164.5757 -8164.5757 295.21267 295.21267 23385.279 23385.279 -1377.0359 -1377.0359 Loop time of 13.3744 on 1 procs for 1000 steps with 2000 atoms Performance: 6.460 ns/day, 3.715 hours/ns, 74.770 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.004 | 13.004 | 13.004 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10056 | 0.10056 | 0.10056 | 0.0 | 0.75 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.25469 | 0.25469 | 0.25469 | 0.0 | 1.90 Other | | 0.01554 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333600 ave 333600 max 333600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333600 Ave neighs/atom = 166.8 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855007981661, Press = 0.60250691703424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8088.2954 -8088.2954 -8164.5757 -8164.5757 295.21267 295.21267 23385.279 23385.279 -1377.0359 -1377.0359 131000 -8089.1187 -8089.1187 -8162.8517 -8162.8517 285.35415 285.35415 23354.65 23354.65 631.17731 631.17731 Loop time of 13.2907 on 1 procs for 1000 steps with 2000 atoms Performance: 6.501 ns/day, 3.692 hours/ns, 75.241 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.953 | 12.953 | 12.953 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068722 | 0.068722 | 0.068722 | 0.0 | 0.52 Output | 4.8161e-05 | 4.8161e-05 | 4.8161e-05 | 0.0 | 0.00 Modify | 0.23404 | 0.23404 | 0.23404 | 0.0 | 1.76 Other | | 0.03536 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333778 ave 333778 max 333778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333778 Ave neighs/atom = 166.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.846471616486, Press = 0.414342902580539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8089.1187 -8089.1187 -8162.8517 -8162.8517 285.35415 285.35415 23354.65 23354.65 631.17731 631.17731 132000 -8089.0003 -8089.0003 -8164.8926 -8164.8926 293.71113 293.71113 23354.628 23354.628 346.8028 346.8028 Loop time of 13.4181 on 1 procs for 1000 steps with 2000 atoms Performance: 6.439 ns/day, 3.727 hours/ns, 74.526 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.126 | 13.126 | 13.126 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.75 Output | 9.8944e-05 | 9.8944e-05 | 9.8944e-05 | 0.0 | 0.00 Modify | 0.17558 | 0.17558 | 0.17558 | 0.0 | 1.31 Other | | 0.01568 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843304747183, Press = 0.0431120640876969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8089.0003 -8089.0003 -8164.8926 -8164.8926 293.71113 293.71113 23354.628 23354.628 346.8028 346.8028 133000 -8087.2739 -8087.2739 -8163.5469 -8163.5469 295.18409 295.18409 23362.091 23362.091 203.58263 203.58263 Loop time of 13.1452 on 1 procs for 1000 steps with 2000 atoms Performance: 6.573 ns/day, 3.651 hours/ns, 76.073 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.765 | 12.765 | 12.765 | 0.0 | 97.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1006 | 0.1006 | 0.1006 | 0.0 | 0.77 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26414 | 0.26414 | 0.26414 | 0.0 | 2.01 Other | | 0.0159 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333902 ave 333902 max 333902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333902 Ave neighs/atom = 166.951 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.869032199397, Press = -0.160825639425383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8087.2739 -8087.2739 -8163.5469 -8163.5469 295.18409 295.18409 23362.091 23362.091 203.58263 203.58263 134000 -8087.384 -8087.384 -8164.7372 -8164.7372 299.36491 299.36491 23371.775 23371.775 -258.0196 -258.0196 Loop time of 11.7521 on 1 procs for 1000 steps with 2000 atoms Performance: 7.352 ns/day, 3.264 hours/ns, 85.091 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.521 | 11.521 | 11.521 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061133 | 0.061133 | 0.061133 | 0.0 | 0.52 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.15496 | 0.15496 | 0.15496 | 0.0 | 1.32 Other | | 0.01514 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333820 ave 333820 max 333820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333820 Ave neighs/atom = 166.91 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.868475283606, Press = -0.203058983244899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8087.384 -8087.384 -8164.7372 -8164.7372 299.36491 299.36491 23371.775 23371.775 -258.0196 -258.0196 135000 -8091.9838 -8091.9838 -8165.829 -8165.829 285.78881 285.78881 23372.609 23372.609 -837.02898 -837.02898 Loop time of 13.3553 on 1 procs for 1000 steps with 2000 atoms Performance: 6.469 ns/day, 3.710 hours/ns, 74.877 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.066 | 13.066 | 13.066 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077016 | 0.077016 | 0.077016 | 0.0 | 0.58 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17531 | 0.17531 | 0.17531 | 0.0 | 1.31 Other | | 0.03657 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333994 ave 333994 max 333994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333994 Ave neighs/atom = 166.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.855958906963, Press = -0.065113678993094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8091.9838 -8091.9838 -8165.829 -8165.829 285.78881 285.78881 23372.609 23372.609 -837.02898 -837.02898 136000 -8089.093 -8089.093 -8165.9665 -8165.9665 297.50837 297.50837 23359.687 23359.687 108.76592 108.76592 Loop time of 11.6611 on 1 procs for 1000 steps with 2000 atoms Performance: 7.409 ns/day, 3.239 hours/ns, 85.755 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.374 | 11.374 | 11.374 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080871 | 0.080871 | 0.080871 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16006 | 0.16006 | 0.16006 | 0.0 | 1.37 Other | | 0.04602 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333924 ave 333924 max 333924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333924 Ave neighs/atom = 166.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.835940266507, Press = -0.109181563974858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8089.093 -8089.093 -8165.9665 -8165.9665 297.50837 297.50837 23359.687 23359.687 108.76592 108.76592 137000 -8090.6031 -8090.6031 -8166.1701 -8166.1701 292.45198 292.45198 23334.73 23334.73 2076.9488 2076.9488 Loop time of 12.5313 on 1 procs for 1000 steps with 2000 atoms Performance: 6.895 ns/day, 3.481 hours/ns, 79.800 timesteps/s 52.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.202 | 12.202 | 12.202 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079976 | 0.079976 | 0.079976 | 0.0 | 0.64 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.23415 | 0.23415 | 0.23415 | 0.0 | 1.87 Other | | 0.01494 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333994 ave 333994 max 333994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333994 Ave neighs/atom = 166.997 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.838449943011, Press = -0.117924413312146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8090.6031 -8090.6031 -8166.1701 -8166.1701 292.45198 292.45198 23334.73 23334.73 2076.9488 2076.9488 138000 -8085.6588 -8085.6588 -8163.5807 -8163.5807 301.56581 301.56581 23328.399 23328.399 2803.1755 2803.1755 Loop time of 12.6772 on 1 procs for 1000 steps with 2000 atoms Performance: 6.815 ns/day, 3.521 hours/ns, 78.881 timesteps/s 52.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.417 | 12.417 | 12.417 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079626 | 0.079626 | 0.079626 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.16514 | 0.16514 | 0.16514 | 0.0 | 1.30 Other | | 0.01555 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334134 ave 334134 max 334134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334134 Ave neighs/atom = 167.067 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.844003438922, Press = -0.111584525447495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8085.6588 -8085.6588 -8163.5807 -8163.5807 301.56581 301.56581 23328.399 23328.399 2803.1755 2803.1755 139000 -8088.856 -8088.856 -8164.4791 -8164.4791 292.66933 292.66933 23315.605 23315.605 2817.0981 2817.0981 Loop time of 10.5143 on 1 procs for 1000 steps with 2000 atoms Performance: 8.217 ns/day, 2.921 hours/ns, 95.108 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.303 | 10.303 | 10.303 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080174 | 0.080174 | 0.080174 | 0.0 | 0.76 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11514 | 0.11514 | 0.11514 | 0.0 | 1.10 Other | | 0.01597 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334000 ave 334000 max 334000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334000 Ave neighs/atom = 167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.863513071517, Press = -0.541707263310485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8088.856 -8088.856 -8164.4791 -8164.4791 292.66933 292.66933 23315.605 23315.605 2817.0981 2817.0981 140000 -8087.8553 -8087.8553 -8164.0182 -8164.0182 294.75808 294.75808 23357.333 23357.333 605.0352 605.0352 Loop time of 10.6272 on 1 procs for 1000 steps with 2000 atoms Performance: 8.130 ns/day, 2.952 hours/ns, 94.098 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.397 | 10.397 | 10.397 | 0.0 | 97.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039737 | 0.039737 | 0.039737 | 0.0 | 0.37 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15523 | 0.15523 | 0.15523 | 0.0 | 1.46 Other | | 0.03554 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334060 ave 334060 max 334060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334060 Ave neighs/atom = 167.03 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.86254764883, Press = -0.470806492847607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8087.8553 -8087.8553 -8164.0182 -8164.0182 294.75808 294.75808 23357.333 23357.333 605.0352 605.0352 141000 -8087.654 -8087.654 -8163.1833 -8163.1833 292.30621 292.30621 23360.681 23360.681 344.28951 344.28951 Loop time of 11.5557 on 1 procs for 1000 steps with 2000 atoms Performance: 7.477 ns/day, 3.210 hours/ns, 86.538 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.246 | 11.246 | 11.246 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079741 | 0.079741 | 0.079741 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19424 | 0.19424 | 0.19424 | 0.0 | 1.68 Other | | 0.03527 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333928 ave 333928 max 333928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333928 Ave neighs/atom = 166.964 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.861113604701, Press = -0.461283526741123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8087.654 -8087.654 -8163.1833 -8163.1833 292.30621 292.30621 23360.681 23360.681 344.28951 344.28951 142000 -8091.8214 -8091.8214 -8165.8395 -8165.8395 286.45769 286.45769 23369.976 23369.976 -412.52247 -412.52247 Loop time of 10.4666 on 1 procs for 1000 steps with 2000 atoms Performance: 8.255 ns/day, 2.907 hours/ns, 95.542 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.298 | 10.298 | 10.298 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039241 | 0.039241 | 0.039241 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.11384 | 0.11384 | 0.11384 | 0.0 | 1.09 Other | | 0.01549 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333652 ave 333652 max 333652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333652 Ave neighs/atom = 166.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.853556007681, Press = -0.430160312873167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8091.8214 -8091.8214 -8165.8395 -8165.8395 286.45769 286.45769 23369.976 23369.976 -412.52247 -412.52247 143000 -8087.175 -8087.175 -8163.2572 -8163.2572 294.44592 294.44592 23380.096 23380.096 -877.3934 -877.3934 Loop time of 11.9259 on 1 procs for 1000 steps with 2000 atoms Performance: 7.245 ns/day, 3.313 hours/ns, 83.851 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.657 | 11.657 | 11.657 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080088 | 0.080088 | 0.080088 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17386 | 0.17386 | 0.17386 | 0.0 | 1.46 Other | | 0.01528 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334116 ave 334116 max 334116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334116 Ave neighs/atom = 167.058 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.850624803058, Press = -0.428522802918151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8087.175 -8087.175 -8163.2572 -8163.2572 294.44592 294.44592 23380.096 23380.096 -877.3934 -877.3934 144000 -8092.4167 -8092.4167 -8166.6738 -8166.6738 287.38269 287.38269 23385.678 23385.678 -1788.8195 -1788.8195 Loop time of 9.92535 on 1 procs for 1000 steps with 2000 atoms Performance: 8.705 ns/day, 2.757 hours/ns, 100.752 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7136 | 9.7136 | 9.7136 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080055 | 0.080055 | 0.080055 | 0.0 | 0.81 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.095807 | 0.095807 | 0.095807 | 0.0 | 0.97 Other | | 0.03581 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333616 ave 333616 max 333616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333616 Ave neighs/atom = 166.808 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843246935517, Press = -0.541721028722799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8092.4167 -8092.4167 -8166.6738 -8166.6738 287.38269 287.38269 23385.678 23385.678 -1788.8195 -1788.8195 145000 -8089.0346 -8089.0346 -8165.1305 -8165.1305 294.49913 294.49913 23410.352 23410.352 -3200.3216 -3200.3216 Loop time of 10.5543 on 1 procs for 1000 steps with 2000 atoms Performance: 8.186 ns/day, 2.932 hours/ns, 94.748 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.322 | 10.322 | 10.322 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060003 | 0.060003 | 0.060003 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.15638 | 0.15638 | 0.15638 | 0.0 | 1.48 Other | | 0.0155 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333882 ave 333882 max 333882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333882 Ave neighs/atom = 166.941 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823967148159, Press = -0.216999598143616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8089.0346 -8089.0346 -8165.1305 -8165.1305 294.49913 294.49913 23410.352 23410.352 -3200.3216 -3200.3216 146000 -8090.716 -8090.716 -8164.0588 -8164.0588 283.84449 283.84449 23382.605 23382.605 -1215.1997 -1215.1997 Loop time of 9.05349 on 1 procs for 1000 steps with 2000 atoms Performance: 9.543 ns/day, 2.515 hours/ns, 110.455 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9034 | 8.9034 | 8.9034 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039197 | 0.039197 | 0.039197 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.095753 | 0.095753 | 0.095753 | 0.0 | 1.06 Other | | 0.01512 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333540 ave 333540 max 333540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333540 Ave neighs/atom = 166.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.823658294544, Press = 0.116334055262137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8090.716 -8090.716 -8164.0588 -8164.0588 283.84449 283.84449 23382.605 23382.605 -1215.1997 -1215.1997 147000 -8086.4422 -8086.4422 -8162.3625 -8162.3625 293.81956 293.81956 23361.585 23361.585 263.75399 263.75399 Loop time of 9.79437 on 1 procs for 1000 steps with 2000 atoms Performance: 8.821 ns/day, 2.721 hours/ns, 102.099 timesteps/s 68.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5659 | 9.5659 | 9.5659 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059223 | 0.059223 | 0.059223 | 0.0 | 0.60 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13418 | 0.13418 | 0.13418 | 0.0 | 1.37 Other | | 0.03505 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333762 ave 333762 max 333762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333762 Ave neighs/atom = 166.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.813333255803, Press = 0.0519614841887293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8086.4422 -8086.4422 -8162.3625 -8162.3625 293.81956 293.81956 23361.585 23361.585 263.75399 263.75399 148000 -8089.4291 -8089.4291 -8164.929 -8164.929 292.19221 292.19221 23353.461 23353.461 793.79911 793.79911 Loop time of 8.92366 on 1 procs for 1000 steps with 2000 atoms Performance: 9.682 ns/day, 2.479 hours/ns, 112.062 timesteps/s 74.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7533 | 8.7533 | 8.7533 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03938 | 0.03938 | 0.03938 | 0.0 | 0.44 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11511 | 0.11511 | 0.11511 | 0.0 | 1.29 Other | | 0.01585 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333778 ave 333778 max 333778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333778 Ave neighs/atom = 166.889 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.809925844053, Press = -0.305648284743356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8089.4291 -8089.4291 -8164.929 -8164.929 292.19221 292.19221 23353.461 23353.461 793.79911 793.79911 149000 -8088.9299 -8088.9299 -8164.8189 -8164.8189 293.69831 293.69831 23344.363 23344.363 1389.6361 1389.6361 Loop time of 9.26033 on 1 procs for 1000 steps with 2000 atoms Performance: 9.330 ns/day, 2.572 hours/ns, 107.987 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0512 | 9.0512 | 9.0512 | 0.0 | 97.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079494 | 0.079494 | 0.079494 | 0.0 | 0.86 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11444 | 0.11444 | 0.11444 | 0.0 | 1.24 Other | | 0.0152 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333762 ave 333762 max 333762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333762 Ave neighs/atom = 166.881 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.814900632806, Press = -0.32761953837824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8088.9299 -8088.9299 -8164.8189 -8164.8189 293.69831 293.69831 23344.363 23344.363 1389.6361 1389.6361 150000 -8092.0106 -8092.0106 -8166.0542 -8166.0542 286.55662 286.55662 23347.68 23347.68 829.84012 829.84012 Loop time of 9.17228 on 1 procs for 1000 steps with 2000 atoms Performance: 9.420 ns/day, 2.548 hours/ns, 109.024 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9974 | 8.9974 | 8.9974 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039632 | 0.039632 | 0.039632 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11985 | 0.11985 | 0.11985 | 0.0 | 1.31 Other | | 0.0154 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333990 ave 333990 max 333990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333990 Ave neighs/atom = 166.995 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.798999387614, Press = -0.254012094068185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8092.0106 -8092.0106 -8166.0542 -8166.0542 286.55662 286.55662 23347.68 23347.68 829.84012 829.84012 151000 -8090.0104 -8090.0104 -8164.9245 -8164.9245 289.92556 289.92556 23352.276 23352.276 960.9825 960.9825 Loop time of 8.8923 on 1 procs for 1000 steps with 2000 atoms Performance: 9.716 ns/day, 2.470 hours/ns, 112.457 timesteps/s 73.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7232 | 8.7232 | 8.7232 | 0.0 | 98.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038937 | 0.038937 | 0.038937 | 0.0 | 0.44 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1147 | 0.1147 | 0.1147 | 0.0 | 1.29 Other | | 0.0154 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334000 ave 334000 max 334000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334000 Ave neighs/atom = 167 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.801820382565, Press = -0.447062786025787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8090.0104 -8090.0104 -8164.9245 -8164.9245 289.92556 289.92556 23352.276 23352.276 960.9825 960.9825 152000 -8090.5064 -8090.5064 -8165.8021 -8165.8021 291.40201 291.40201 23347.196 23347.196 1081.0012 1081.0012 Loop time of 9.28496 on 1 procs for 1000 steps with 2000 atoms Performance: 9.305 ns/day, 2.579 hours/ns, 107.701 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1142 | 9.1142 | 9.1142 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03972 | 0.03972 | 0.03972 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.095531 | 0.095531 | 0.095531 | 0.0 | 1.03 Other | | 0.0355 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333986 ave 333986 max 333986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333986 Ave neighs/atom = 166.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.806191751035, Press = -0.591697315265705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8090.5064 -8090.5064 -8165.8021 -8165.8021 291.40201 291.40201 23347.196 23347.196 1081.0012 1081.0012 153000 -8087.0187 -8087.0187 -8162.9004 -8162.9004 293.67004 293.67004 23367.35 23367.35 218.70438 218.70438 Loop time of 9.3068 on 1 procs for 1000 steps with 2000 atoms Performance: 9.284 ns/day, 2.585 hours/ns, 107.448 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.1142 | 9.1142 | 9.1142 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060534 | 0.060534 | 0.060534 | 0.0 | 0.65 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.11601 | 0.11601 | 0.11601 | 0.0 | 1.25 Other | | 0.016 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333926 ave 333926 max 333926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333926 Ave neighs/atom = 166.963 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.827311671909, Press = -0.882537065006433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8087.0187 -8087.0187 -8162.9004 -8162.9004 293.67004 293.67004 23367.35 23367.35 218.70438 218.70438 154000 -8088.1132 -8088.1132 -8165.2203 -8165.2203 298.41252 298.41252 23398.438 23398.438 -2188.3739 -2188.3739 Loop time of 9.30166 on 1 procs for 1000 steps with 2000 atoms Performance: 9.289 ns/day, 2.584 hours/ns, 107.508 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0886 | 9.0886 | 9.0886 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060261 | 0.060261 | 0.060261 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13677 | 0.13677 | 0.13677 | 0.0 | 1.47 Other | | 0.01595 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333652 ave 333652 max 333652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333652 Ave neighs/atom = 166.826 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.83710742864, Press = -0.789354058027769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8088.1132 -8088.1132 -8165.2203 -8165.2203 298.41252 298.41252 23398.438 23398.438 -2188.3739 -2188.3739 155000 -8090.0555 -8090.0555 -8164.4822 -8164.4822 288.03867 288.03867 23395.231 23395.231 -2061.5229 -2061.5229 Loop time of 9.10301 on 1 procs for 1000 steps with 2000 atoms Performance: 9.491 ns/day, 2.529 hours/ns, 109.854 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8903 | 8.8903 | 8.8903 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041432 | 0.041432 | 0.041432 | 0.0 | 0.46 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15596 | 0.15596 | 0.15596 | 0.0 | 1.71 Other | | 0.01532 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333718 ave 333718 max 333718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333718 Ave neighs/atom = 166.859 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.856966263418, Press = -0.464320202819826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8090.0555 -8090.0555 -8164.4822 -8164.4822 288.03867 288.03867 23395.231 23395.231 -2061.5229 -2061.5229 156000 -8087.6095 -8087.6095 -8163.8167 -8163.8167 294.92975 294.92975 23377.021 23377.021 -589.77543 -589.77543 Loop time of 8.17384 on 1 procs for 1000 steps with 2000 atoms Performance: 10.570 ns/day, 2.271 hours/ns, 122.342 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9445 | 7.9445 | 7.9445 | 0.0 | 97.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079237 | 0.079237 | 0.079237 | 0.0 | 0.97 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13516 | 0.13516 | 0.13516 | 0.0 | 1.65 Other | | 0.01492 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333540 ave 333540 max 333540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333540 Ave neighs/atom = 166.77 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.857756230352, Press = -0.213382028607112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8087.6095 -8087.6095 -8163.8167 -8163.8167 294.92975 294.92975 23377.021 23377.021 -589.77543 -589.77543 157000 -8089.7483 -8089.7483 -8165.7637 -8165.7637 294.18768 294.18768 23367.26 23367.26 -96.150064 -96.150064 Loop time of 9.61395 on 1 procs for 1000 steps with 2000 atoms Performance: 8.987 ns/day, 2.671 hours/ns, 104.015 timesteps/s 69.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4224 | 9.4224 | 9.4224 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03939 | 0.03939 | 0.03939 | 0.0 | 0.41 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 1.42 Other | | 0.01567 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.841779060883, Press = -0.0512249620001093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8089.7483 -8089.7483 -8165.7637 -8165.7637 294.18768 294.18768 23367.26 23367.26 -96.150064 -96.150064 158000 -8087.9766 -8087.9766 -8163.6949 -8163.6949 293.03738 293.03738 23379.234 23379.234 -782.76695 -782.76695 Loop time of 9.96333 on 1 procs for 1000 steps with 2000 atoms Performance: 8.672 ns/day, 2.768 hours/ns, 100.368 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6949 | 9.6949 | 9.6949 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040411 | 0.040411 | 0.040411 | 0.0 | 0.41 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.1918 | 0.1918 | 0.1918 | 0.0 | 1.93 Other | | 0.03616 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333874 ave 333874 max 333874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333874 Ave neighs/atom = 166.937 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.843553900736, Press = 0.113837749903098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8087.9766 -8087.9766 -8163.6949 -8163.6949 293.03738 293.03738 23379.234 23379.234 -782.76695 -782.76695 159000 -8086.1848 -8086.1848 -8164.4137 -8164.4137 302.7543 302.7543 23331.291 23331.291 2442.2629 2442.2629 Loop time of 8.74779 on 1 procs for 1000 steps with 2000 atoms Performance: 9.877 ns/day, 2.430 hours/ns, 114.315 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5689 | 8.5689 | 8.5689 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042361 | 0.042361 | 0.042361 | 0.0 | 0.48 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.12014 | 0.12014 | 0.12014 | 0.0 | 1.37 Other | | 0.01641 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333546 ave 333546 max 333546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333546 Ave neighs/atom = 166.773 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.850671168365, Press = 0.609838877567224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8086.1848 -8086.1848 -8164.4137 -8164.4137 302.7543 302.7543 23331.291 23331.291 2442.2629 2442.2629 160000 -8088.3021 -8088.3021 -8166.0549 -8166.0549 300.91167 300.91167 23330.853 23330.853 2167.0952 2167.0952 Loop time of 8.81103 on 1 procs for 1000 steps with 2000 atoms Performance: 9.806 ns/day, 2.448 hours/ns, 113.494 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.624 | 8.624 | 8.624 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063807 | 0.063807 | 0.063807 | 0.0 | 0.72 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.10688 | 0.10688 | 0.10688 | 0.0 | 1.21 Other | | 0.01629 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333854 ave 333854 max 333854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333854 Ave neighs/atom = 166.927 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.871744540343, Press = -0.10317189063593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8088.3021 -8088.3021 -8166.0549 -8166.0549 300.91167 300.91167 23330.853 23330.853 2167.0952 2167.0952 161000 -8089.3814 -8089.3814 -8163.9992 -8163.9992 288.77829 288.77829 23342.005 23342.005 1433.7379 1433.7379 Loop time of 9.73197 on 1 procs for 1000 steps with 2000 atoms Performance: 8.878 ns/day, 2.703 hours/ns, 102.754 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5169 | 9.5169 | 9.5169 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081311 | 0.081311 | 0.081311 | 0.0 | 0.84 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11749 | 0.11749 | 0.11749 | 0.0 | 1.21 Other | | 0.01622 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334084 ave 334084 max 334084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334084 Ave neighs/atom = 167.042 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872146882748, Press = -0.230099263897232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8089.3814 -8089.3814 -8163.9992 -8163.9992 288.77829 288.77829 23342.005 23342.005 1433.7379 1433.7379 162000 -8090.3891 -8090.3891 -8165.3716 -8165.3716 290.1904 290.1904 23353.621 23353.621 796.53554 796.53554 Loop time of 8.99173 on 1 procs for 1000 steps with 2000 atoms Performance: 9.609 ns/day, 2.498 hours/ns, 111.213 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8375 | 8.8375 | 8.8375 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042314 | 0.042314 | 0.042314 | 0.0 | 0.47 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.095916 | 0.095916 | 0.095916 | 0.0 | 1.07 Other | | 0.01594 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333840 ave 333840 max 333840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333840 Ave neighs/atom = 166.92 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881956776779, Press = -0.382048944178545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8090.3891 -8090.3891 -8165.3716 -8165.3716 290.1904 290.1904 23353.621 23353.621 796.53554 796.53554 163000 -8086.8851 -8086.8851 -8164.9733 -8164.9733 302.20942 302.20942 23363.629 23363.629 146.78723 146.78723 Loop time of 8.81592 on 1 procs for 1000 steps with 2000 atoms Performance: 9.800 ns/day, 2.449 hours/ns, 113.431 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5785 | 8.5785 | 8.5785 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06213 | 0.06213 | 0.06213 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1594 | 0.1594 | 0.1594 | 0.0 | 1.81 Other | | 0.01584 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894880735943, Press = -0.351449733646869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8086.8851 -8086.8851 -8164.9733 -8164.9733 302.20942 302.20942 23363.629 23363.629 146.78723 146.78723 164000 -8090.6485 -8090.6485 -8165.1807 -8165.1807 288.4475 288.4475 23366.84 23366.84 -221.3658 -221.3658 Loop time of 9.2458 on 1 procs for 1000 steps with 2000 atoms Performance: 9.345 ns/day, 2.568 hours/ns, 108.157 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0725 | 9.0725 | 9.0725 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04091 | 0.04091 | 0.04091 | 0.0 | 0.44 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.11711 | 0.11711 | 0.11711 | 0.0 | 1.27 Other | | 0.01527 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333846 ave 333846 max 333846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333846 Ave neighs/atom = 166.923 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.891303527685, Press = -0.262278315071844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8090.6485 -8090.6485 -8165.1807 -8165.1807 288.4475 288.4475 23366.84 23366.84 -221.3658 -221.3658 165000 -8087.1128 -8087.1128 -8163.3578 -8163.3578 295.07606 295.07606 23384.507 23384.507 -960.44607 -960.44607 Loop time of 7.83093 on 1 procs for 1000 steps with 2000 atoms Performance: 11.033 ns/day, 2.175 hours/ns, 127.699 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.679 | 7.679 | 7.679 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040724 | 0.040724 | 0.040724 | 0.0 | 0.52 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.095546 | 0.095546 | 0.095546 | 0.0 | 1.22 Other | | 0.01565 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333800 ave 333800 max 333800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333800 Ave neighs/atom = 166.9 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.881614127436, Press = -0.331490733106268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8087.1128 -8087.1128 -8163.3578 -8163.3578 295.07606 295.07606 23384.507 23384.507 -960.44607 -960.44607 166000 -8091.4517 -8091.4517 -8165.6835 -8165.6835 287.28466 287.28466 23379.408 23379.408 -944.93852 -944.93852 Loop time of 8.63339 on 1 procs for 1000 steps with 2000 atoms Performance: 10.008 ns/day, 2.398 hours/ns, 115.829 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.46 | 8.46 | 8.46 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060371 | 0.060371 | 0.060371 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.097465 | 0.097465 | 0.097465 | 0.0 | 1.13 Other | | 0.01551 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333660 ave 333660 max 333660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333660 Ave neighs/atom = 166.83 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.887260959747, Press = -0.0677068040009842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8091.4517 -8091.4517 -8165.6835 -8165.6835 287.28466 287.28466 23379.408 23379.408 -944.93852 -944.93852 167000 -8087.1022 -8087.1022 -8163.1463 -8163.1463 294.29868 294.29868 23366.269 23366.269 212.28531 212.28531 Loop time of 7.02105 on 1 procs for 1000 steps with 2000 atoms Performance: 12.306 ns/day, 1.950 hours/ns, 142.429 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8641 | 6.8641 | 6.8641 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044046 | 0.044046 | 0.044046 | 0.0 | 0.63 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.097325 | 0.097325 | 0.097325 | 0.0 | 1.39 Other | | 0.0156 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333980 ave 333980 max 333980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333980 Ave neighs/atom = 166.99 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.872188345231, Press = 0.152523469139126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8087.1022 -8087.1022 -8163.1463 -8163.1463 294.29868 294.29868 23366.269 23366.269 212.28531 212.28531 168000 -8089.4794 -8089.4794 -8164.9769 -8164.9769 292.18323 292.18323 23330.436 23330.436 2510.7027 2510.7027 Loop time of 12.9284 on 1 procs for 1000 steps with 2000 atoms Performance: 6.683 ns/day, 3.591 hours/ns, 77.349 timesteps/s 52.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.617 | 12.617 | 12.617 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10068 | 0.10068 | 0.10068 | 0.0 | 0.78 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1756 | 0.1756 | 0.1756 | 0.0 | 1.36 Other | | 0.03523 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333760 ave 333760 max 333760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333760 Ave neighs/atom = 166.88 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.875635955841, Press = 0.0645342022231283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8089.4794 -8089.4794 -8164.9769 -8164.9769 292.18323 292.18323 23330.436 23330.436 2510.7027 2510.7027 169000 -8087.9901 -8087.9901 -8162.8537 -8162.8537 289.7298 289.7298 23337.426 23337.426 1902.1585 1902.1585 Loop time of 16.1921 on 1 procs for 1000 steps with 2000 atoms Performance: 5.336 ns/day, 4.498 hours/ns, 61.758 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.849 | 15.849 | 15.849 | 0.0 | 97.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067685 | 0.067685 | 0.067685 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20282 | 0.20282 | 0.20282 | 0.0 | 1.25 Other | | 0.07224 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334138 ave 334138 max 334138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334138 Ave neighs/atom = 167.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.894659199512, Press = -0.235817075988266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8087.9901 -8087.9901 -8162.8537 -8162.8537 289.7298 289.7298 23337.426 23337.426 1902.1585 1902.1585 170000 -8088.9334 -8088.9334 -8165.2078 -8165.2078 295.18961 295.18961 23365.78 23365.78 56.122746 56.122746 Loop time of 15.5225 on 1 procs for 1000 steps with 2000 atoms Performance: 5.566 ns/day, 4.312 hours/ns, 64.423 timesteps/s 42.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.136 | 15.136 | 15.136 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077598 | 0.077598 | 0.077598 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.29434 | 0.29434 | 0.29434 | 0.0 | 1.90 Other | | 0.01469 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333864 ave 333864 max 333864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333864 Ave neighs/atom = 166.932 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.901986662366, Press = -0.325556159385987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8088.9334 -8088.9334 -8165.2078 -8165.2078 295.18961 295.18961 23365.78 23365.78 56.122746 56.122746 171000 -8090.6894 -8090.6894 -8165.4988 -8165.4988 289.52006 289.52006 23369.763 23369.763 -398.46447 -398.46447 Loop time of 16.6653 on 1 procs for 1000 steps with 2000 atoms Performance: 5.184 ns/day, 4.629 hours/ns, 60.005 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.34 | 16.34 | 16.34 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13804 | 0.13804 | 0.13804 | 0.0 | 0.83 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.80 Other | | 0.0544 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334046 ave 334046 max 334046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334046 Ave neighs/atom = 167.023 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.918591465394, Press = -0.347570913656679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8090.6894 -8090.6894 -8165.4988 -8165.4988 289.52006 289.52006 23369.763 23369.763 -398.46447 -398.46447 172000 -8087.3026 -8087.3026 -8162.8999 -8162.8999 292.56945 292.56945 23377.219 23377.219 -800.88218 -800.88218 Loop time of 16.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 5.093 ns/day, 4.712 hours/ns, 58.947 timesteps/s 39.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.587 | 16.587 | 16.587 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11865 | 0.11865 | 0.11865 | 0.0 | 0.70 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.24391 | 0.24391 | 0.24391 | 0.0 | 1.44 Other | | 0.01452 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333852 ave 333852 max 333852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333852 Ave neighs/atom = 166.926 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919954536775, Press = -0.381047483726015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8087.3026 -8087.3026 -8162.8999 -8162.8999 292.56945 292.56945 23377.219 23377.219 -800.88218 -800.88218 173000 -8090.5157 -8090.5157 -8166.5157 -8166.5157 294.12775 294.12775 23371.54 23371.54 -735.00204 -735.00204 Loop time of 15.668 on 1 procs for 1000 steps with 2000 atoms Performance: 5.514 ns/day, 4.352 hours/ns, 63.824 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.152 | 15.152 | 15.152 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17862 | 0.17862 | 0.17862 | 0.0 | 1.14 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.3231 | 0.3231 | 0.3231 | 0.0 | 2.06 Other | | 0.01422 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333640 ave 333640 max 333640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333640 Ave neighs/atom = 166.82 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.924475273314, Press = -0.225592419508742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8090.5157 -8090.5157 -8166.5157 -8166.5157 294.12775 294.12775 23371.54 23371.54 -735.00204 -735.00204 174000 -8093.1139 -8093.1139 -8168.4084 -8168.4084 291.39757 291.39757 23371.892 23371.892 -986.1536 -986.1536 Loop time of 16.0279 on 1 procs for 1000 steps with 2000 atoms Performance: 5.391 ns/day, 4.452 hours/ns, 62.391 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.654 | 15.654 | 15.654 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14788 | 0.14788 | 0.14788 | 0.0 | 0.92 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17223 | 0.17223 | 0.17223 | 0.0 | 1.07 Other | | 0.05427 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333924 ave 333924 max 333924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333924 Ave neighs/atom = 166.962 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.919562347415, Press = -0.456955519945061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8093.1139 -8093.1139 -8168.4084 -8168.4084 291.39757 291.39757 23371.892 23371.892 -986.1536 -986.1536 175000 -8088.4063 -8088.4063 -8164.5997 -8164.5997 294.87619 294.87619 23387.479 23387.479 -1449.6023 -1449.6023 Loop time of 16.2286 on 1 procs for 1000 steps with 2000 atoms Performance: 5.324 ns/day, 4.508 hours/ns, 61.620 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.783 | 15.783 | 15.783 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19795 | 0.19795 | 0.19795 | 0.0 | 1.22 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.19303 | 0.19303 | 0.19303 | 0.0 | 1.19 Other | | 0.05445 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334012 ave 334012 max 334012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334012 Ave neighs/atom = 167.006 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.912924253415, Press = -0.393222546206686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8088.4063 -8088.4063 -8164.5997 -8164.5997 294.87619 294.87619 23387.479 23387.479 -1449.6023 -1449.6023 176000 -8085.4154 -8085.4154 -8163.8559 -8163.8559 303.57273 303.57273 23411.351 23411.351 -2956.8148 -2956.8148 Loop time of 15.8641 on 1 procs for 1000 steps with 2000 atoms Performance: 5.446 ns/day, 4.407 hours/ns, 63.035 timesteps/s 41.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.339 | 15.339 | 15.339 | 0.0 | 96.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077753 | 0.077753 | 0.077753 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.41309 | 0.41309 | 0.41309 | 0.0 | 2.60 Other | | 0.03439 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333632 ave 333632 max 333632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333632 Ave neighs/atom = 166.816 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.911257797034, Press = -0.161263303902033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8085.4154 -8085.4154 -8163.8559 -8163.8559 303.57273 303.57273 23411.351 23411.351 -2956.8148 -2956.8148 177000 -8090.188 -8090.188 -8163.5825 -8163.5825 284.04418 284.04418 23391.71 23391.71 -1830.2087 -1830.2087 Loop time of 17.3726 on 1 procs for 1000 steps with 2000 atoms Performance: 4.973 ns/day, 4.826 hours/ns, 57.562 timesteps/s 38.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.007 | 17.007 | 17.007 | 0.0 | 97.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11829 | 0.11829 | 0.11829 | 0.0 | 0.68 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.23298 | 0.23298 | 0.23298 | 0.0 | 1.34 Other | | 0.01439 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333428 ave 333428 max 333428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333428 Ave neighs/atom = 166.714 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.926665447481, Press = 0.0888334640114344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8090.188 -8090.188 -8163.5825 -8163.5825 284.04418 284.04418 23391.71 23391.71 -1830.2087 -1830.2087 178000 -8083.6318 -8083.6318 -8163.9789 -8163.9789 310.9517 310.9517 23370.727 23370.727 119.407 119.407 Loop time of 18.2363 on 1 procs for 1000 steps with 2000 atoms Performance: 4.738 ns/day, 5.066 hours/ns, 54.836 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.95 | 17.95 | 17.95 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15884 | 0.15884 | 0.15884 | 0.0 | 0.87 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11357 | 0.11357 | 0.11357 | 0.0 | 0.62 Other | | 0.01432 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333416 ave 333416 max 333416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333416 Ave neighs/atom = 166.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.935937352098, Press = 0.113469961403038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8083.6318 -8083.6318 -8163.9789 -8163.9789 310.9517 310.9517 23370.727 23370.727 119.407 119.407 179000 -8091.3894 -8091.3894 -8166.1004 -8166.1004 289.13946 289.13946 23357.91 23357.91 180.98294 180.98294 Loop time of 17.169 on 1 procs for 1000 steps with 2000 atoms Performance: 5.032 ns/day, 4.769 hours/ns, 58.245 timesteps/s 39.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.706 | 16.706 | 16.706 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17848 | 0.17848 | 0.17848 | 0.0 | 1.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24945 | 0.24945 | 0.24945 | 0.0 | 1.45 Other | | 0.03486 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333772 ave 333772 max 333772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333772 Ave neighs/atom = 166.886 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.943766336769, Press = -0.242092246231206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8091.3894 -8091.3894 -8166.1004 -8166.1004 289.13946 289.13946 23357.91 23357.91 180.98294 180.98294 180000 -8088.8561 -8088.8561 -8166.2195 -8166.2195 299.40452 299.40452 23364.705 23364.705 -133.32905 -133.32905 Loop time of 18.9946 on 1 procs for 1000 steps with 2000 atoms Performance: 4.549 ns/day, 5.276 hours/ns, 52.647 timesteps/s 35.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.439 | 18.439 | 18.439 | 0.0 | 97.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14807 | 0.14807 | 0.14807 | 0.0 | 0.78 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.33285 | 0.33285 | 0.33285 | 0.0 | 1.75 Other | | 0.07466 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333986 ave 333986 max 333986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333986 Ave neighs/atom = 166.993 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.942113831505, Press = -0.316005420536111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8088.8561 -8088.8561 -8166.2195 -8166.2195 299.40452 299.40452 23364.705 23364.705 -133.32905 -133.32905 181000 -8092.004 -8092.004 -8167.9693 -8167.9693 293.99344 293.99344 23355.329 23355.329 114.56781 114.56781 Loop time of 19.1119 on 1 procs for 1000 steps with 2000 atoms Performance: 4.521 ns/day, 5.309 hours/ns, 52.324 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.693 | 18.693 | 18.693 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1382 | 0.1382 | 0.1382 | 0.0 | 0.72 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26611 | 0.26611 | 0.26611 | 0.0 | 1.39 Other | | 0.01433 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333808 ave 333808 max 333808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333808 Ave neighs/atom = 166.904 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.927550357273, Press = -0.47937983899207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8092.004 -8092.004 -8167.9693 -8167.9693 293.99344 293.99344 23355.329 23355.329 114.56781 114.56781 182000 -8089.9032 -8089.9032 -8165.2964 -8165.2964 291.77947 291.77947 23376.216 23376.216 -801.84129 -801.84129 Loop time of 19.7489 on 1 procs for 1000 steps with 2000 atoms Performance: 4.375 ns/day, 5.486 hours/ns, 50.636 timesteps/s 33.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.325 | 19.325 | 19.325 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15785 | 0.15785 | 0.15785 | 0.0 | 0.80 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.21151 | 0.21151 | 0.21151 | 0.0 | 1.07 Other | | 0.05418 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334016 ave 334016 max 334016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334016 Ave neighs/atom = 167.008 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932484900073, Press = -0.547421027866007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8089.9032 -8089.9032 -8165.2964 -8165.2964 291.77947 291.77947 23376.216 23376.216 -801.84129 -801.84129 183000 -8087.0276 -8087.0276 -8164.5762 -8164.5762 300.12119 300.12119 23414.968 23414.968 -3367.8539 -3367.8539 Loop time of 19.0711 on 1 procs for 1000 steps with 2000 atoms Performance: 4.530 ns/day, 5.298 hours/ns, 52.435 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.726 | 18.726 | 18.726 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077662 | 0.077662 | 0.077662 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.23248 | 0.23248 | 0.23248 | 0.0 | 1.22 Other | | 0.03468 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333768 ave 333768 max 333768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333768 Ave neighs/atom = 166.884 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.932880659227, Press = -0.486459748692354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8087.0276 -8087.0276 -8164.5762 -8164.5762 300.12119 300.12119 23414.968 23414.968 -3367.8539 -3367.8539 184000 -8090.094 -8090.094 -8163.7516 -8163.7516 285.06272 285.06272 23393.349 23393.349 -1897.6991 -1897.6991 Loop time of 19.6306 on 1 procs for 1000 steps with 2000 atoms Performance: 4.401 ns/day, 5.453 hours/ns, 50.941 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.138 | 19.138 | 19.138 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099834 | 0.099834 | 0.099834 | 0.0 | 0.51 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.29647 | 0.29647 | 0.29647 | 0.0 | 1.51 Other | | 0.09641 | | | 0.49 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333590 ave 333590 max 333590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333590 Ave neighs/atom = 166.795 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 292.947532715182, Press = -0.116255782579511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8090.094 -8090.094 -8163.7516 -8163.7516 285.06272 285.06272 23393.349 23393.349 -1897.6991 -1897.6991 185000 -8086.8194 -8086.8194 -8163.7055 -8163.7055 297.55734 297.55734 23379.257 23379.257 -840.91017 -840.91017 Loop time of 18.8491 on 1 procs for 1000 steps with 2000 atoms Performance: 4.584 ns/day, 5.236 hours/ns, 53.053 timesteps/s 35.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.48 | 18.48 | 18.48 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059229 | 0.059229 | 0.059229 | 0.0 | 0.31 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.29486 | 0.29486 | 0.29486 | 0.0 | 1.56 Other | | 0.01479 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333588 ave 333588 max 333588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333588 Ave neighs/atom = 166.794 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T293.15.out" else "print 'not_converged' file output/vol_T293.15.out" print '${V}' file output/vol_T293.15.out 23365.239371529 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0