# 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 ${latticeconst_converted} lattice bcc 2.85532462596893 Lattice spacing in x,y,z = 2.85532 2.85532 2.85532 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.5532 28.5532 28.5532) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000299931 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style kim EAM_Dynamo_BonnyPasianotCastin_2009_FeCuNi__MO_469343973171_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 26.3703 on 1 procs for 1000 steps with 2000 atoms Performance: 3.276 ns/day, 7.325 hours/ns, 37.921 timesteps/s 24.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.8 | 25.8 | 25.8 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087479 | 0.087479 | 0.087479 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.3786 | 0.3786 | 0.3786 | 0.0 | 1.44 Other | | 0.1041 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8088.8378 -8088.8378 -8158.8942 -8158.8942 271.12556 271.12556 23368.502 23368.502 -274.0622 -274.0622 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44088 297.44088 23342.715 23342.715 1184.1923 1184.1923 Loop time of 27.1919 on 1 procs for 1000 steps with 2000 atoms Performance: 3.177 ns/day, 7.553 hours/ns, 36.776 timesteps/s 24.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.513 | 26.513 | 26.513 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20708 | 0.20708 | 0.20708 | 0.0 | 0.76 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.45816 | 0.45816 | 0.45816 | 0.0 | 1.68 Other | | 0.0136 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 332954 ave 332954 max 332954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 332954 Ave neighs/atom = 166.477 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8088.8251 -8088.8251 -8165.6812 -8165.6812 297.44088 297.44088 23342.715 23342.715 1184.1923 1184.1923 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.777 23303.777 4220.5652 4220.5652 Loop time of 27.9001 on 1 procs for 1000 steps with 2000 atoms Performance: 3.097 ns/day, 7.750 hours/ns, 35.842 timesteps/s 23.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.03 | 27.03 | 27.03 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17663 | 0.17663 | 0.17663 | 0.0 | 0.63 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 0.61917 | 0.61917 | 0.61917 | 0.0 | 2.22 Other | | 0.07394 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334006 ave 334006 max 334006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334006 Ave neighs/atom = 167.003 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8089.553 -8089.553 -8160.0956 -8160.0956 273.00716 273.00716 23303.777 23303.777 4220.5652 4220.5652 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21199 287.21199 23344.263 23344.263 1535.5707 1535.5707 Loop time of 25.6185 on 1 procs for 1000 steps with 2000 atoms Performance: 3.373 ns/day, 7.116 hours/ns, 39.034 timesteps/s 25.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.943 | 24.943 | 24.943 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14555 | 0.14555 | 0.14555 | 0.0 | 0.57 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.51649 | 0.51649 | 0.51649 | 0.0 | 2.02 Other | | 0.01359 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333824 ave 333824 max 333824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333824 Ave neighs/atom = 166.912 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8088.0254 -8088.0254 -8162.2384 -8162.2384 287.21199 287.21199 23344.263 23344.263 1535.5707 1535.5707 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.91891 292.91891 23332.996 23332.996 2288.5281 2288.5281 Loop time of 25.9382 on 1 procs for 1000 steps with 2000 atoms Performance: 3.331 ns/day, 7.205 hours/ns, 38.553 timesteps/s 25.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.433 | 25.433 | 25.433 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1759 | 0.1759 | 0.1759 | 0.0 | 0.68 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.31607 | 0.31607 | 0.31607 | 0.0 | 1.22 Other | | 0.0131 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333878 ave 333878 max 333878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333878 Ave neighs/atom = 166.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 296.13599691325, Press = -394.721195358216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8090.2563 -8090.2563 -8165.944 -8165.944 292.91891 292.91891 23332.996 23332.996 2288.5281 2288.5281 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33686 292.33686 23320.94 23320.94 3053.8428 3053.8428 Loop time of 25.3249 on 1 procs for 1000 steps with 2000 atoms Performance: 3.412 ns/day, 7.035 hours/ns, 39.487 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.823 | 24.823 | 24.823 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17708 | 0.17708 | 0.17708 | 0.0 | 0.70 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29163 | 0.29163 | 0.29163 | 0.0 | 1.15 Other | | 0.0335 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334256 ave 334256 max 334256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334256 Ave neighs/atom = 167.128 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.263601607865, Press = -32.5583993372418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8087.7508 -8087.7508 -8163.288 -8163.288 292.33686 292.33686 23320.94 23320.94 3053.8428 3053.8428 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16952 303.16952 23345.309 23345.309 1339.4644 1339.4644 Loop time of 25.3911 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.053 hours/ns, 39.384 timesteps/s 25.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.779 | 24.779 | 24.779 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12593 | 0.12593 | 0.12593 | 0.0 | 0.50 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.41126 | 0.41126 | 0.41126 | 0.0 | 1.62 Other | | 0.07443 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.697868764699, Press = -21.4606504947555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8090.931 -8090.931 -8169.2673 -8169.2673 303.16952 303.16952 23345.309 23345.309 1339.4644 1339.4644 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86515 295.86515 23339.978 23339.978 1437.1523 1437.1523 Loop time of 26.6708 on 1 procs for 1000 steps with 2000 atoms Performance: 3.240 ns/day, 7.409 hours/ns, 37.494 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.972 | 25.972 | 25.972 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18595 | 0.18595 | 0.18595 | 0.0 | 0.70 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.43978 | 0.43978 | 0.43978 | 0.0 | 1.65 Other | | 0.0732 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334332 ave 334332 max 334332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334332 Ave neighs/atom = 167.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.058322089061, Press = -18.6854110914251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8089.4156 -8089.4156 -8165.8645 -8165.8645 295.86515 295.86515 23339.978 23339.978 1437.1523 1437.1523 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93522 283.93522 23324.671 23324.671 2906.2334 2906.2334 Loop time of 27.3661 on 1 procs for 1000 steps with 2000 atoms Performance: 3.157 ns/day, 7.602 hours/ns, 36.542 timesteps/s 24.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.829 | 26.829 | 26.829 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12844 | 0.12844 | 0.12844 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.36494 | 0.36494 | 0.36494 | 0.0 | 1.33 Other | | 0.04373 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333866 ave 333866 max 333866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333866 Ave neighs/atom = 166.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.572036638854, Press = -18.1962776649707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8089.5839 -8089.5839 -8162.9502 -8162.9502 283.93522 283.93522 23324.671 23324.671 2906.2334 2906.2334 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66811 292.66811 23338.146 23338.146 2382.8374 2382.8374 Loop time of 26.1281 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.258 hours/ns, 38.273 timesteps/s 24.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.487 | 25.487 | 25.487 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19595 | 0.19595 | 0.19595 | 0.0 | 0.75 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 0.40147 | 0.40147 | 0.40147 | 0.0 | 1.54 Other | | 0.04376 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334060 ave 334060 max 334060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334060 Ave neighs/atom = 167.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.992604683484, Press = -14.6923935669978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8088.3842 -8088.3842 -8164.007 -8164.007 292.66811 292.66811 23338.146 23338.146 2382.8374 2382.8374 11000 -8089.1687 -8089.1687 -8164.1949 -8164.1949 290.35936 290.35936 23352.2 23352.2 812.07366 812.07366 Loop time of 25.3832 on 1 procs for 1000 steps with 2000 atoms Performance: 3.404 ns/day, 7.051 hours/ns, 39.396 timesteps/s 25.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.884 | 24.884 | 24.884 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15614 | 0.15614 | 0.15614 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.32945 | 0.32945 | 0.32945 | 0.0 | 1.30 Other | | 0.01334 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333876 ave 333876 max 333876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333876 Ave neighs/atom = 166.938 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.116827483282, Press = -13.6220948912082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8089.1687 -8089.1687 -8164.1949 -8164.1949 290.35936 290.35936 23352.2 23352.2 812.07366 812.07366 12000 -8091.1961 -8091.1961 -8168.6259 -8168.6259 299.66104 299.66104 23354.447 23354.447 706.10748 706.10748 Loop time of 23.9265 on 1 procs for 1000 steps with 2000 atoms Performance: 3.611 ns/day, 6.646 hours/ns, 41.795 timesteps/s 27.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.446 | 23.446 | 23.446 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08613 | 0.08613 | 0.08613 | 0.0 | 0.36 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38084 | 0.38084 | 0.38084 | 0.0 | 1.59 Other | | 0.01341 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333852 ave 333852 max 333852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333852 Ave neighs/atom = 166.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.328683622014, Press = -10.7378789030854 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8091.1961 -8091.1961 -8168.6259 -8168.6259 299.66104 299.66104 23354.447 23354.447 706.10748 706.10748 13000 -8087.1121 -8087.1121 -8161.2082 -8161.2082 286.75987 286.75987 23365.902 23365.902 439.90756 439.90756 Loop time of 23.0426 on 1 procs for 1000 steps with 2000 atoms Performance: 3.750 ns/day, 6.401 hours/ns, 43.398 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.583 | 22.583 | 22.583 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08604 | 0.08604 | 0.08604 | 0.0 | 0.37 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29255 | 0.29255 | 0.29255 | 0.0 | 1.27 Other | | 0.08053 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334332 ave 334332 max 334332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334332 Ave neighs/atom = 167.166 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.221291121596, Press = -8.15250262018143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8087.1121 -8087.1121 -8161.2082 -8161.2082 286.75987 286.75987 23365.902 23365.902 439.90756 439.90756 14000 -8089.0055 -8089.0055 -8165.21 -8165.21 294.91962 294.91962 23358.097 23358.097 565.49324 565.49324 Loop time of 22.7586 on 1 procs for 1000 steps with 2000 atoms Performance: 3.796 ns/day, 6.322 hours/ns, 43.939 timesteps/s 29.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.296 | 22.296 | 22.296 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096252 | 0.096252 | 0.096252 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.35236 | 0.35236 | 0.35236 | 0.0 | 1.55 Other | | 0.01363 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333394 ave 333394 max 333394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333394 Ave neighs/atom = 166.697 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.286110911685, Press = -10.293473677291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8089.0055 -8089.0055 -8165.21 -8165.21 294.91962 294.91962 23358.097 23358.097 565.49324 565.49324 15000 -8092.407 -8092.407 -8166.6517 -8166.6517 287.33476 287.33476 23376.291 23376.291 -796.15756 -796.15756 Loop time of 21.4004 on 1 procs for 1000 steps with 2000 atoms Performance: 4.037 ns/day, 5.945 hours/ns, 46.728 timesteps/s 29.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.012 | 21.012 | 21.012 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13508 | 0.13508 | 0.13508 | 0.0 | 0.63 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2201 | 0.2201 | 0.2201 | 0.0 | 1.03 Other | | 0.03312 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333970 ave 333970 max 333970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333970 Ave neighs/atom = 166.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.092047850106, Press = -11.8149232851217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8092.407 -8092.407 -8166.6517 -8166.6517 287.33476 287.33476 23376.291 23376.291 -796.15756 -796.15756 16000 -8090.6105 -8090.6105 -8163.5213 -8163.5213 282.17204 282.17204 23396.372 23396.372 -2030.1647 -2030.1647 Loop time of 21.2977 on 1 procs for 1000 steps with 2000 atoms Performance: 4.057 ns/day, 5.916 hours/ns, 46.954 timesteps/s 30.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.978 | 20.978 | 20.978 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075227 | 0.075227 | 0.075227 | 0.0 | 0.35 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23031 | 0.23031 | 0.23031 | 0.0 | 1.08 Other | | 0.01426 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333998 ave 333998 max 333998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333998 Ave neighs/atom = 166.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.179781419603, Press = -7.57470617296979 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8090.6105 -8090.6105 -8163.5213 -8163.5213 282.17204 282.17204 23396.372 23396.372 -2030.1647 -2030.1647 17000 -8088.0839 -8088.0839 -8165.0912 -8165.0912 298.02643 298.02643 23389.509 23389.509 -1747.9412 -1747.9412 Loop time of 21.5026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.018 ns/day, 5.973 hours/ns, 46.506 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.966 | 20.966 | 20.966 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17709 | 0.17709 | 0.17709 | 0.0 | 0.82 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.34476 | 0.34476 | 0.34476 | 0.0 | 1.60 Other | | 0.01432 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333728 ave 333728 max 333728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333728 Ave neighs/atom = 166.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.101920712185, Press = -1.95904992107686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8088.0839 -8088.0839 -8165.0912 -8165.0912 298.02643 298.02643 23389.509 23389.509 -1747.9412 -1747.9412 18000 -8092.9511 -8092.9511 -8167.0537 -8167.0537 286.78458 286.78458 23349.359 23349.359 1078.9844 1078.9844 Loop time of 22.4681 on 1 procs for 1000 steps with 2000 atoms Performance: 3.845 ns/day, 6.241 hours/ns, 44.508 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.804 | 21.804 | 21.804 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24029 | 0.24029 | 0.24029 | 0.0 | 1.07 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.36862 | 0.36862 | 0.36862 | 0.0 | 1.64 Other | | 0.05493 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333768 ave 333768 max 333768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333768 Ave neighs/atom = 166.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.029602455885, Press = -2.55091102392125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8092.9511 -8092.9511 -8167.0537 -8167.0537 286.78458 286.78458 23349.359 23349.359 1078.9844 1078.9844 19000 -8088.2048 -8088.2048 -8164.7057 -8164.7057 296.06667 296.06667 23350.65 23350.65 1499.4017 1499.4017 Loop time of 20.958 on 1 procs for 1000 steps with 2000 atoms Performance: 4.123 ns/day, 5.822 hours/ns, 47.714 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.224 | 20.224 | 20.224 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16618 | 0.16618 | 0.16618 | 0.0 | 0.79 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.47209 | 0.47209 | 0.47209 | 0.0 | 2.25 Other | | 0.09622 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334094 ave 334094 max 334094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334094 Ave neighs/atom = 167.047 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 291.982831834215, Press = -1.24579923227921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8088.2048 -8088.2048 -8164.7057 -8164.7057 296.06667 296.06667 23350.65 23350.65 1499.4017 1499.4017 20000 -8088.8841 -8088.8841 -8164.6845 -8164.6845 293.35534 293.35534 23322.323 23322.323 2696.0557 2696.0557 Loop time of 21.1723 on 1 procs for 1000 steps with 2000 atoms Performance: 4.081 ns/day, 5.881 hours/ns, 47.232 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.616 | 20.616 | 20.616 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.17603 | 0.17603 | 0.17603 | 0.0 | 0.83 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.316 | 0.316 | 0.316 | 0.0 | 1.49 Other | | 0.0644 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333988 ave 333988 max 333988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333988 Ave neighs/atom = 166.994 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.032732763972, Press = -3.5521578335602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8088.8841 -8088.8841 -8164.6845 -8164.6845 293.35534 293.35534 23322.323 23322.323 2696.0557 2696.0557 21000 -8085.3974 -8085.3974 -8164.0697 -8164.0697 304.46989 304.46989 23335.704 23335.704 2162.3273 2162.3273 Loop time of 20.5677 on 1 procs for 1000 steps with 2000 atoms Performance: 4.201 ns/day, 5.713 hours/ns, 48.620 timesteps/s 31.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.188 | 20.188 | 20.188 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096052 | 0.096052 | 0.096052 | 0.0 | 0.47 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25049 | 0.25049 | 0.25049 | 0.0 | 1.22 Other | | 0.03318 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334062 ave 334062 max 334062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334062 Ave neighs/atom = 167.031 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.273234610305, Press = -7.21766677295748 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8085.3974 -8085.3974 -8164.0697 -8164.0697 304.46989 304.46989 23335.704 23335.704 2162.3273 2162.3273 22000 -8088.8844 -8088.8844 -8164.1451 -8164.1451 291.26672 291.26672 23377.754 23377.754 -817.89784 -817.89784 Loop time of 20.0659 on 1 procs for 1000 steps with 2000 atoms Performance: 4.306 ns/day, 5.574 hours/ns, 49.836 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.546 | 19.546 | 19.546 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13586 | 0.13586 | 0.13586 | 0.0 | 0.68 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29056 | 0.29056 | 0.29056 | 0.0 | 1.45 Other | | 0.09335 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334010 ave 334010 max 334010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334010 Ave neighs/atom = 167.005 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.352216123869, Press = -5.30048580433275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8088.8844 -8088.8844 -8164.1451 -8164.1451 291.26672 291.26672 23377.754 23377.754 -817.89784 -817.89784 23000 -8090.515 -8090.515 -8166.0228 -8166.0228 292.22292 292.22292 23384.367 23384.367 -1521.2199 -1521.2199 Loop time of 20.532 on 1 procs for 1000 steps with 2000 atoms Performance: 4.208 ns/day, 5.703 hours/ns, 48.705 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.253 | 20.253 | 20.253 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085523 | 0.085523 | 0.085523 | 0.0 | 0.42 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18013 | 0.18013 | 0.18013 | 0.0 | 0.88 Other | | 0.01322 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333656 ave 333656 max 333656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333656 Ave neighs/atom = 166.828 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.381420437856, Press = -2.95425013439394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8090.515 -8090.515 -8166.0228 -8166.0228 292.22292 292.22292 23384.367 23384.367 -1521.2199 -1521.2199 24000 -8088.3793 -8088.3793 -8163.6768 -8163.6768 291.40888 291.40888 23376.694 23376.694 -453.6494 -453.6494 Loop time of 20.3884 on 1 procs for 1000 steps with 2000 atoms Performance: 4.238 ns/day, 5.663 hours/ns, 49.048 timesteps/s 31.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.96 | 19.96 | 19.96 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24547 | 0.24547 | 0.24547 | 0.0 | 1.20 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16963 | 0.16963 | 0.16963 | 0.0 | 0.83 Other | | 0.01325 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333810 ave 333810 max 333810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333810 Ave neighs/atom = 166.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.55662250833, Press = -1.33763189115672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8088.3793 -8088.3793 -8163.6768 -8163.6768 291.40888 291.40888 23376.694 23376.694 -453.6494 -453.6494 25000 -8088.9592 -8088.9592 -8165.8395 -8165.8395 297.53468 297.53468 23361.651 23361.651 309.98255 309.98255 Loop time of 19.3496 on 1 procs for 1000 steps with 2000 atoms Performance: 4.465 ns/day, 5.375 hours/ns, 51.681 timesteps/s 33.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09598 | 0.09598 | 0.09598 | 0.0 | 0.50 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.18897 | 0.18897 | 0.18897 | 0.0 | 0.98 Other | | 0.06352 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333728 ave 333728 max 333728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333728 Ave neighs/atom = 166.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.561561055168, Press = -0.322611566423643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8088.9592 -8088.9592 -8165.8395 -8165.8395 297.53468 297.53468 23361.651 23361.651 309.98255 309.98255 26000 -8089.9833 -8089.9833 -8163.8503 -8163.8503 285.87291 285.87291 23348.805 23348.805 985.84507 985.84507 Loop time of 19.5604 on 1 procs for 1000 steps with 2000 atoms Performance: 4.417 ns/day, 5.433 hours/ns, 51.124 timesteps/s 32.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.192 | 19.192 | 19.192 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095049 | 0.095049 | 0.095049 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.22042 | 0.22042 | 0.22042 | 0.0 | 1.13 Other | | 0.05342 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333970 ave 333970 max 333970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333970 Ave neighs/atom = 166.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.553914624569, Press = -0.894549636459031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8089.9833 -8089.9833 -8163.8503 -8163.8503 285.87291 285.87291 23348.805 23348.805 985.84507 985.84507 27000 -8085.7365 -8085.7365 -8164.3232 -8164.3232 304.13875 304.13875 23329.186 23329.186 2692.8288 2692.8288 Loop time of 19.2544 on 1 procs for 1000 steps with 2000 atoms Performance: 4.487 ns/day, 5.348 hours/ns, 51.936 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.896 | 18.896 | 18.896 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095801 | 0.095801 | 0.095801 | 0.0 | 0.50 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22967 | 0.22967 | 0.22967 | 0.0 | 1.19 Other | | 0.03316 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333908 ave 333908 max 333908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333908 Ave neighs/atom = 166.954 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.532304086523, Press = -2.28011104924484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8085.7365 -8085.7365 -8164.3232 -8164.3232 304.13875 304.13875 23329.186 23329.186 2692.8288 2692.8288 28000 -8089.9294 -8089.9294 -8167.0345 -8167.0345 298.40452 298.40452 23328.772 23328.772 2341.3866 2341.3866 Loop time of 19.1678 on 1 procs for 1000 steps with 2000 atoms Performance: 4.508 ns/day, 5.324 hours/ns, 52.171 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.688 | 18.688 | 18.688 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15598 | 0.15598 | 0.15598 | 0.0 | 0.81 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.25081 | 0.25081 | 0.25081 | 0.0 | 1.31 Other | | 0.07319 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334046 ave 334046 max 334046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334046 Ave neighs/atom = 167.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.603883446767, Press = -4.39815434849003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8089.9294 -8089.9294 -8167.0345 -8167.0345 298.40452 298.40452 23328.772 23328.772 2341.3866 2341.3866 29000 -8087.6355 -8087.6355 -8163.3762 -8163.3762 293.12433 293.12433 23360.965 23360.965 643.57341 643.57341 Loop time of 19.1069 on 1 procs for 1000 steps with 2000 atoms Performance: 4.522 ns/day, 5.307 hours/ns, 52.337 timesteps/s 33.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.615 | 18.615 | 18.615 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15657 | 0.15657 | 0.15657 | 0.0 | 0.82 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.30188 | 0.30188 | 0.30188 | 0.0 | 1.58 Other | | 0.03336 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334184 ave 334184 max 334184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334184 Ave neighs/atom = 167.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.710087339384, Press = -4.92429722354062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8087.6355 -8087.6355 -8163.3762 -8163.3762 293.12433 293.12433 23360.965 23360.965 643.57341 643.57341 30000 -8090.7707 -8090.7707 -8165.7757 -8165.7757 290.27701 290.27701 23364.648 23364.648 -138.24485 -138.24485 Loop time of 22.2763 on 1 procs for 1000 steps with 2000 atoms Performance: 3.879 ns/day, 6.188 hours/ns, 44.891 timesteps/s 29.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.833 | 21.833 | 21.833 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14573 | 0.14573 | 0.14573 | 0.0 | 0.65 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.28414 | 0.28414 | 0.28414 | 0.0 | 1.28 Other | | 0.01323 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333710 ave 333710 max 333710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333710 Ave neighs/atom = 166.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.724193480981, Press = -2.34265533601961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8090.7707 -8090.7707 -8165.7757 -8165.7757 290.27701 290.27701 23364.648 23364.648 -138.24485 -138.24485 31000 -8087.2997 -8087.2997 -8163.9432 -8163.9432 296.61854 296.61854 23373.504 23373.504 -367.93846 -367.93846 Loop time of 21.2521 on 1 procs for 1000 steps with 2000 atoms Performance: 4.065 ns/day, 5.903 hours/ns, 47.054 timesteps/s 30.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.775 | 20.775 | 20.775 | 0.0 | 97.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13593 | 0.13593 | 0.13593 | 0.0 | 0.64 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28794 | 0.28794 | 0.28794 | 0.0 | 1.35 Other | | 0.05343 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333916 ave 333916 max 333916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333916 Ave neighs/atom = 166.958 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.720682917989, Press = -2.49473275779721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8087.2997 -8087.2997 -8163.9432 -8163.9432 296.61854 296.61854 23373.504 23373.504 -367.93846 -367.93846 32000 -8090.8099 -8090.8099 -8165.8314 -8165.8314 290.34122 290.34122 23370.719 23370.719 -364.64777 -364.64777 Loop time of 21.1937 on 1 procs for 1000 steps with 2000 atoms Performance: 4.077 ns/day, 5.887 hours/ns, 47.184 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.694 | 20.694 | 20.694 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19134 | 0.19134 | 0.19134 | 0.0 | 0.90 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29466 | 0.29466 | 0.29466 | 0.0 | 1.39 Other | | 0.01325 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333780 ave 333780 max 333780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333780 Ave neighs/atom = 166.89 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.768541114284, Press = -2.4424440005115 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8090.8099 -8090.8099 -8165.8314 -8165.8314 290.34122 290.34122 23370.719 23370.719 -364.64777 -364.64777 33000 -8088.7845 -8088.7845 -8163.2011 -8163.2011 288.00007 288.00007 23365.766 23365.766 197.83632 197.83632 Loop time of 21.1095 on 1 procs for 1000 steps with 2000 atoms Performance: 4.093 ns/day, 5.864 hours/ns, 47.372 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.82 | 20.82 | 20.82 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035532 | 0.035532 | 0.035532 | 0.0 | 0.17 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22046 | 0.22046 | 0.22046 | 0.0 | 1.04 Other | | 0.03368 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333896 ave 333896 max 333896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333896 Ave neighs/atom = 166.948 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.797634095167, Press = -2.19700628465508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8088.7845 -8088.7845 -8163.2011 -8163.2011 288.00007 288.00007 23365.766 23365.766 197.83632 197.83632 34000 -8088.3003 -8088.3003 -8163.7581 -8163.7581 292.02966 292.02966 23379.22 23379.22 -483.12951 -483.12951 Loop time of 20.0481 on 1 procs for 1000 steps with 2000 atoms Performance: 4.310 ns/day, 5.569 hours/ns, 49.880 timesteps/s 32.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.697 | 19.697 | 19.697 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085817 | 0.085817 | 0.085817 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.25221 | 0.25221 | 0.25221 | 0.0 | 1.26 Other | | 0.01328 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333682 ave 333682 max 333682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333682 Ave neighs/atom = 166.841 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.716866443198, Press = -1.90683935141604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8088.3003 -8088.3003 -8163.7581 -8163.7581 292.02966 292.02966 23379.22 23379.22 -483.12951 -483.12951 35000 -8090.7909 -8090.7909 -8166.4504 -8166.4504 292.81014 292.81014 23361.679 23361.679 192.89973 192.89973 Loop time of 20.3083 on 1 procs for 1000 steps with 2000 atoms Performance: 4.254 ns/day, 5.641 hours/ns, 49.241 timesteps/s 31.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.789 | 19.789 | 19.789 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.18566 | 0.18566 | 0.18566 | 0.0 | 0.91 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.29012 | 0.29012 | 0.29012 | 0.0 | 1.43 Other | | 0.04305 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333878 ave 333878 max 333878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333878 Ave neighs/atom = 166.939 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.745366203138, Press = -1.08249594741681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8090.7909 -8090.7909 -8166.4504 -8166.4504 292.81014 292.81014 23361.679 23361.679 192.89973 192.89973 36000 -8090.4418 -8090.4418 -8164.8937 -8164.8937 288.13634 288.13634 23349.423 23349.423 892.46967 892.46967 Loop time of 19.6755 on 1 procs for 1000 steps with 2000 atoms Performance: 4.391 ns/day, 5.465 hours/ns, 50.825 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.254 | 19.254 | 19.254 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087809 | 0.087809 | 0.087809 | 0.0 | 0.45 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32055 | 0.32055 | 0.32055 | 0.0 | 1.63 Other | | 0.01313 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333866 ave 333866 max 333866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333866 Ave neighs/atom = 166.933 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.744098339107, Press = -1.44207418040711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8090.4418 -8090.4418 -8164.8937 -8164.8937 288.13634 288.13634 23349.423 23349.423 892.46967 892.46967 37000 -8088.0599 -8088.0599 -8164.6201 -8164.6201 296.29583 296.29583 23352.103 23352.103 1044.2573 1044.2573 Loop time of 23.2713 on 1 procs for 1000 steps with 2000 atoms Performance: 3.713 ns/day, 6.464 hours/ns, 42.971 timesteps/s 27.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.852 | 22.852 | 22.852 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15566 | 0.15566 | 0.15566 | 0.0 | 0.67 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21976 | 0.21976 | 0.21976 | 0.0 | 0.94 Other | | 0.04336 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334040 ave 334040 max 334040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334040 Ave neighs/atom = 167.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.665997357651, Press = -0.619599722480173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8088.0599 -8088.0599 -8164.6201 -8164.6201 296.29583 296.29583 23352.103 23352.103 1044.2573 1044.2573 38000 -8091.9101 -8091.9101 -8165.4543 -8165.4543 284.6239 284.6239 23323.709 23323.709 2659.5293 2659.5293 Loop time of 23.7393 on 1 procs for 1000 steps with 2000 atoms Performance: 3.640 ns/day, 6.594 hours/ns, 42.124 timesteps/s 28.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.443 | 23.443 | 23.443 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086993 | 0.086993 | 0.086993 | 0.0 | 0.37 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.19432 | 0.19432 | 0.19432 | 0.0 | 0.82 Other | | 0.01463 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333872 ave 333872 max 333872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333872 Ave neighs/atom = 166.936 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.657461976464, Press = -2.19540312365314 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8091.9101 -8091.9101 -8165.4543 -8165.4543 284.6239 284.6239 23323.709 23323.709 2659.5293 2659.5293 39000 -8087.3513 -8087.3513 -8166.0405 -8166.0405 304.53552 304.53552 23333.068 23333.068 2068.3141 2068.3141 Loop time of 23.3438 on 1 procs for 1000 steps with 2000 atoms Performance: 3.701 ns/day, 6.484 hours/ns, 42.838 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.739 | 22.739 | 22.739 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13773 | 0.13773 | 0.13773 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.38349 | 0.38349 | 0.38349 | 0.0 | 1.64 Other | | 0.08399 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334002 ave 334002 max 334002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334002 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.646923894783, Press = -2.68339401315424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8087.3513 -8087.3513 -8166.0405 -8166.0405 304.53552 304.53552 23333.068 23333.068 2068.3141 2068.3141 40000 -8090.6557 -8090.6557 -8164.3531 -8164.3531 285.21687 285.21687 23333.845 23333.845 2059.0222 2059.0222 Loop time of 22.5764 on 1 procs for 1000 steps with 2000 atoms Performance: 3.827 ns/day, 6.271 hours/ns, 44.294 timesteps/s 29.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.98 | 21.98 | 21.98 | 0.0 | 97.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1878 | 0.1878 | 0.1878 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.37486 | 0.37486 | 0.37486 | 0.0 | 1.66 Other | | 0.03403 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334060 ave 334060 max 334060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334060 Ave neighs/atom = 167.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.668713245068, Press = -3.4858169526906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8090.6557 -8090.6557 -8164.3531 -8164.3531 285.21687 285.21687 23333.845 23333.845 2059.0222 2059.0222 41000 -8088.0071 -8088.0071 -8163.071 -8163.071 290.50501 290.50501 23371.467 23371.467 -391.80853 -391.80853 Loop time of 23.091 on 1 procs for 1000 steps with 2000 atoms Performance: 3.742 ns/day, 6.414 hours/ns, 43.307 timesteps/s 28.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.627 | 22.627 | 22.627 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.32111 | 0.32111 | 0.32111 | 0.0 | 1.39 Other | | 0.03381 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333954 ave 333954 max 333954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333954 Ave neighs/atom = 166.977 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.645646624375, Press = -2.16929543673023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8088.0071 -8088.0071 -8163.071 -8163.071 290.50501 290.50501 23371.467 23371.467 -391.80853 -391.80853 42000 -8093.4759 -8093.4759 -8167.8915 -8167.8915 287.99607 287.99607 23369.279 23369.279 -409.63536 -409.63536 Loop time of 23.0539 on 1 procs for 1000 steps with 2000 atoms Performance: 3.748 ns/day, 6.404 hours/ns, 43.377 timesteps/s 28.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.637 | 22.637 | 22.637 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088312 | 0.088312 | 0.088312 | 0.0 | 0.38 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29454 | 0.29454 | 0.29454 | 0.0 | 1.28 Other | | 0.03395 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333670 ave 333670 max 333670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333670 Ave neighs/atom = 166.835 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.603096953112, Press = -1.07110013732865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8093.4759 -8093.4759 -8167.8915 -8167.8915 287.99607 287.99607 23369.279 23369.279 -409.63536 -409.63536 43000 -8087.3097 -8087.3097 -8161.7145 -8161.7145 287.95445 287.95445 23373.679 23373.679 -316.60569 -316.60569 Loop time of 22.5167 on 1 procs for 1000 steps with 2000 atoms Performance: 3.837 ns/day, 6.255 hours/ns, 44.412 timesteps/s 28.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.11 | 22.11 | 22.11 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065985 | 0.065985 | 0.065985 | 0.0 | 0.29 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27774 | 0.27774 | 0.27774 | 0.0 | 1.23 Other | | 0.0632 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334016 ave 334016 max 334016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334016 Ave neighs/atom = 167.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.590462048745, Press = -0.635011214760097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8087.3097 -8087.3097 -8161.7145 -8161.7145 287.95445 287.95445 23373.679 23373.679 -316.60569 -316.60569 44000 -8092.5133 -8092.5133 -8167.1154 -8167.1154 288.71766 288.71766 23341.231 23341.231 1342.6624 1342.6624 Loop time of 21.1388 on 1 procs for 1000 steps with 2000 atoms Performance: 4.087 ns/day, 5.872 hours/ns, 47.306 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.708 | 20.708 | 20.708 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14633 | 0.14633 | 0.14633 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.27084 | 0.27084 | 0.27084 | 0.0 | 1.28 Other | | 0.01342 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333616 ave 333616 max 333616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333616 Ave neighs/atom = 166.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.570966839787, Press = 0.16359613226624 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8092.5133 -8092.5133 -8167.1154 -8167.1154 288.71766 288.71766 23341.231 23341.231 1342.6624 1342.6624 45000 -8088.0259 -8088.0259 -8162.709 -8162.709 289.03113 289.03113 23324.747 23324.747 2837.8581 2837.8581 Loop time of 19.942 on 1 procs for 1000 steps with 2000 atoms Performance: 4.333 ns/day, 5.539 hours/ns, 50.145 timesteps/s 32.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.391 | 19.391 | 19.391 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.24636 | 0.24636 | 0.24636 | 0.0 | 1.24 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29096 | 0.29096 | 0.29096 | 0.0 | 1.46 Other | | 0.01358 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334088 ave 334088 max 334088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334088 Ave neighs/atom = 167.044 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.547423546084, Press = 0.44417204925804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8088.0259 -8088.0259 -8162.709 -8162.709 289.03113 289.03113 23324.747 23324.747 2837.8581 2837.8581 46000 -8089.4729 -8089.4729 -8166.5442 -8166.5442 298.27399 298.27399 23325.431 23325.431 2729.0722 2729.0722 Loop time of 21.0292 on 1 procs for 1000 steps with 2000 atoms Performance: 4.109 ns/day, 5.841 hours/ns, 47.553 timesteps/s 30.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.388 | 20.388 | 20.388 | 0.0 | 96.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16604 | 0.16604 | 0.16604 | 0.0 | 0.79 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.42146 | 0.42146 | 0.42146 | 0.0 | 2.00 Other | | 0.05322 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333912 ave 333912 max 333912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333912 Ave neighs/atom = 166.956 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.522033509073, Press = -1.24085163513332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8089.4729 -8089.4729 -8166.5442 -8166.5442 298.27399 298.27399 23325.431 23325.431 2729.0722 2729.0722 47000 -8088.4618 -8088.4618 -8162.8155 -8162.8155 287.75648 287.75648 23350.055 23350.055 1300.7632 1300.7632 Loop time of 20.7637 on 1 procs for 1000 steps with 2000 atoms Performance: 4.161 ns/day, 5.768 hours/ns, 48.161 timesteps/s 31.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.259 | 20.259 | 20.259 | 0.0 | 97.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11063 | 0.11063 | 0.11063 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3108 | 0.3108 | 0.3108 | 0.0 | 1.50 Other | | 0.08344 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334184 ave 334184 max 334184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334184 Ave neighs/atom = 167.092 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.52007797385, Press = -1.71630251950476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8088.4618 -8088.4618 -8162.8155 -8162.8155 287.75648 287.75648 23350.055 23350.055 1300.7632 1300.7632 48000 -8090.2094 -8090.2094 -8165.0438 -8165.0438 289.61696 289.61696 23348.517 23348.517 1140.5877 1140.5877 Loop time of 20.2636 on 1 procs for 1000 steps with 2000 atoms Performance: 4.264 ns/day, 5.629 hours/ns, 49.350 timesteps/s 32.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.831 | 19.831 | 19.831 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14631 | 0.14631 | 0.14631 | 0.0 | 0.72 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25212 | 0.25212 | 0.25212 | 0.0 | 1.24 Other | | 0.03368 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333814 ave 333814 max 333814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333814 Ave neighs/atom = 166.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.595915209216, Press = -1.95536419125924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8090.2094 -8090.2094 -8165.0438 -8165.0438 289.61696 289.61696 23348.517 23348.517 1140.5877 1140.5877 49000 -8087.9501 -8087.9501 -8166.6999 -8166.6999 304.76993 304.76993 23369.295 23369.295 -416.24648 -416.24648 Loop time of 19.7153 on 1 procs for 1000 steps with 2000 atoms Performance: 4.382 ns/day, 5.476 hours/ns, 50.722 timesteps/s 33.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.232 | 19.232 | 19.232 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1158 | 0.1158 | 0.1158 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.35385 | 0.35385 | 0.35385 | 0.0 | 1.79 Other | | 0.01328 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333970 ave 333970 max 333970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333970 Ave neighs/atom = 166.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.569996119417, Press = -2.66259868461251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8087.9501 -8087.9501 -8166.6999 -8166.6999 304.76993 304.76993 23369.295 23369.295 -416.24648 -416.24648 50000 -8093.6491 -8093.6491 -8166.7213 -8166.7213 282.79692 282.79692 23377.95 23377.95 -1126.0877 -1126.0877 Loop time of 19.6343 on 1 procs for 1000 steps with 2000 atoms Performance: 4.400 ns/day, 5.454 hours/ns, 50.931 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.169 | 19.169 | 19.169 | 0.0 | 97.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12106 | 0.12106 | 0.12106 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.29112 | 0.29112 | 0.29112 | 0.0 | 1.48 Other | | 0.05352 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334032 ave 334032 max 334032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334032 Ave neighs/atom = 167.016 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.536667946101, Press = -2.58606161815945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8093.6491 -8093.6491 -8166.7213 -8166.7213 282.79692 282.79692 23377.95 23377.95 -1126.0877 -1126.0877 51000 -8087.2852 -8087.2852 -8163.6386 -8163.6386 295.49566 295.49566 23470.361 23470.361 -6715.1245 -6715.1245 Loop time of 19.4712 on 1 procs for 1000 steps with 2000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.358 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.869 | 18.869 | 18.869 | 0.0 | 96.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.20674 | 0.20674 | 0.20674 | 0.0 | 1.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.34192 | 0.34192 | 0.34192 | 0.0 | 1.76 Other | | 0.05367 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333972 ave 333972 max 333972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333972 Ave neighs/atom = 166.986 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.529554496959, Press = -1.89811595205152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8087.2852 -8087.2852 -8163.6386 -8163.6386 295.49566 295.49566 23470.361 23470.361 -6715.1245 -6715.1245 52000 -8087.7541 -8087.7541 -8164.1429 -8164.1429 295.63254 295.63254 23388.723 23388.723 -1644.9463 -1644.9463 Loop time of 19.4721 on 1 procs for 1000 steps with 2000 atoms Performance: 4.437 ns/day, 5.409 hours/ns, 51.355 timesteps/s 33.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.001 | 19.001 | 19.001 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.19582 | 0.19582 | 0.19582 | 0.0 | 1.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26196 | 0.26196 | 0.26196 | 0.0 | 1.35 Other | | 0.01325 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333214 ave 333214 max 333214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333214 Ave neighs/atom = 166.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.543954718608, Press = 0.648636725162983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8087.7541 -8087.7541 -8164.1429 -8164.1429 295.63254 295.63254 23388.723 23388.723 -1644.9463 -1644.9463 53000 -8088.0363 -8088.0363 -8163.4495 -8163.4495 291.85718 291.85718 23356.597 23356.597 644.42272 644.42272 Loop time of 18.8171 on 1 procs for 1000 steps with 2000 atoms Performance: 4.592 ns/day, 5.227 hours/ns, 53.143 timesteps/s 34.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.396 | 18.396 | 18.396 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11641 | 0.11641 | 0.11641 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25157 | 0.25157 | 0.25157 | 0.0 | 1.34 Other | | 0.05353 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333696 ave 333696 max 333696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333696 Ave neighs/atom = 166.848 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.626508264068, Press = 0.450515989997205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8088.0363 -8088.0363 -8163.4495 -8163.4495 291.85718 291.85718 23356.597 23356.597 644.42272 644.42272 54000 -8089.7409 -8089.7409 -8165.5018 -8165.5018 293.20262 293.20262 23343.418 23343.418 1456.5498 1456.5498 Loop time of 17.1942 on 1 procs for 1000 steps with 2000 atoms Performance: 5.025 ns/day, 4.776 hours/ns, 58.159 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.727 | 16.727 | 16.727 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14147 | 0.14147 | 0.14147 | 0.0 | 0.82 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.25252 | 0.25252 | 0.25252 | 0.0 | 1.47 Other | | 0.0735 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333838 ave 333838 max 333838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333838 Ave neighs/atom = 166.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.670034329443, Press = -0.00999842789443381 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8089.7409 -8089.7409 -8165.5018 -8165.5018 293.20262 293.20262 23343.418 23343.418 1456.5498 1456.5498 55000 -8088.3286 -8088.3286 -8164.9692 -8164.9692 296.60723 296.60723 23337.205 23337.205 1818.4101 1818.4101 Loop time of 17.6645 on 1 procs for 1000 steps with 2000 atoms Performance: 4.891 ns/day, 4.907 hours/ns, 56.611 timesteps/s 36.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.286 | 17.286 | 17.286 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11597 | 0.11597 | 0.11597 | 0.0 | 0.66 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.24891 | 0.24891 | 0.24891 | 0.0 | 1.41 Other | | 0.01353 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 166.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.731987455331, Press = -0.915726114632406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8088.3286 -8088.3286 -8164.9692 -8164.9692 296.60723 296.60723 23337.205 23337.205 1818.4101 1818.4101 56000 -8088.0226 -8088.0226 -8164.5071 -8164.5071 296.00322 296.00322 23346.593 23346.593 1445.158 1445.158 Loop time of 16.0968 on 1 procs for 1000 steps with 2000 atoms Performance: 5.368 ns/day, 4.471 hours/ns, 62.124 timesteps/s 40.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.695 | 15.695 | 15.695 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11563 | 0.11563 | 0.11563 | 0.0 | 0.72 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.23293 | 0.23293 | 0.23293 | 0.0 | 1.45 Other | | 0.0536 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333990 ave 333990 max 333990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333990 Ave neighs/atom = 166.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.74931826355, Press = -0.865509504754776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8088.0226 -8088.0226 -8164.5071 -8164.5071 296.00322 296.00322 23346.593 23346.593 1445.158 1445.158 57000 -8092.0857 -8092.0857 -8167.6513 -8167.6513 292.44679 292.44679 23357.565 23357.565 316.76413 316.76413 Loop time of 15.9332 on 1 procs for 1000 steps with 2000 atoms Performance: 5.423 ns/day, 4.426 hours/ns, 62.762 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.602 | 15.602 | 15.602 | 0.0 | 97.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09701 | 0.09701 | 0.09701 | 0.0 | 0.61 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.20101 | 0.20101 | 0.20101 | 0.0 | 1.26 Other | | 0.03319 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334002 ave 334002 max 334002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334002 Ave neighs/atom = 167.001 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.734081339588, Press = -1.41879558806344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8092.0857 -8092.0857 -8167.6513 -8167.6513 292.44679 292.44679 23357.565 23357.565 316.76413 316.76413 58000 -8088.6211 -8088.6211 -8163.5236 -8163.5236 289.8801 289.8801 23362.555 23362.555 128.37333 128.37333 Loop time of 16.2819 on 1 procs for 1000 steps with 2000 atoms Performance: 5.307 ns/day, 4.523 hours/ns, 61.418 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.923 | 15.923 | 15.923 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055357 | 0.055357 | 0.055357 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24996 | 0.24996 | 0.24996 | 0.0 | 1.54 Other | | 0.05375 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333966 ave 333966 max 333966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333966 Ave neighs/atom = 166.983 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.755886048735, Press = -1.22288296489349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8088.6211 -8088.6211 -8163.5236 -8163.5236 289.8801 289.8801 23362.555 23362.555 128.37333 128.37333 59000 -8086.3572 -8086.3572 -8163.1057 -8163.1057 297.02451 297.02451 23369.864 23369.864 -427.56307 -427.56307 Loop time of 16.8147 on 1 procs for 1000 steps with 2000 atoms Performance: 5.138 ns/day, 4.671 hours/ns, 59.472 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.517 | 16.517 | 16.517 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11783 | 0.11783 | 0.11783 | 0.0 | 0.70 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.16573 | 0.16573 | 0.16573 | 0.0 | 0.99 Other | | 0.01437 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333788 ave 333788 max 333788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333788 Ave neighs/atom = 166.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.809716339209, Press = -1.25763767742419 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8086.3572 -8086.3572 -8163.1057 -8163.1057 297.02451 297.02451 23369.864 23369.864 -427.56307 -427.56307 60000 -8087.5307 -8087.5307 -8163.3654 -8163.3654 293.48789 293.48789 23372.237 23372.237 -398.61726 -398.61726 Loop time of 16.7541 on 1 procs for 1000 steps with 2000 atoms Performance: 5.157 ns/day, 4.654 hours/ns, 59.687 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.443 | 16.443 | 16.443 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076117 | 0.076117 | 0.076117 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22127 | 0.22127 | 0.22127 | 0.0 | 1.32 Other | | 0.01368 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333726 ave 333726 max 333726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333726 Ave neighs/atom = 166.863 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.804602971821, Press = -1.17048297409366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8087.5307 -8087.5307 -8163.3654 -8163.3654 293.48789 293.48789 23372.237 23372.237 -398.61726 -398.61726 61000 -8092.5199 -8092.5199 -8167.3756 -8167.3756 289.69949 289.69949 23356.97 23356.97 -130.3074 -130.3074 Loop time of 16.4816 on 1 procs for 1000 steps with 2000 atoms Performance: 5.242 ns/day, 4.578 hours/ns, 60.674 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.059 | 16.059 | 16.059 | 0.0 | 97.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086488 | 0.086488 | 0.086488 | 0.0 | 0.52 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.32212 | 0.32212 | 0.32212 | 0.0 | 1.95 Other | | 0.01352 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333788 ave 333788 max 333788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333788 Ave neighs/atom = 166.894 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.780902911078, Press = -0.647227687702285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8092.5199 -8092.5199 -8167.3756 -8167.3756 289.69949 289.69949 23356.97 23356.97 -130.3074 -130.3074 62000 -8088.2863 -8088.2863 -8166.2013 -8166.2013 301.53929 301.53929 23353.897 23353.897 567.31638 567.31638 Loop time of 15.6977 on 1 procs for 1000 steps with 2000 atoms Performance: 5.504 ns/day, 4.360 hours/ns, 63.704 timesteps/s 41.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.276 | 15.276 | 15.276 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076624 | 0.076624 | 0.076624 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25077 | 0.25077 | 0.25077 | 0.0 | 1.60 Other | | 0.09396 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333948 ave 333948 max 333948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333948 Ave neighs/atom = 166.974 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.745223843516, Press = 0.069490346322708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8088.2863 -8088.2863 -8166.2013 -8166.2013 301.53929 301.53929 23353.897 23353.897 567.31638 567.31638 63000 -8093.0366 -8093.0366 -8168.5026 -8168.5026 292.06119 292.06119 23319.208 23319.208 2701.2793 2701.2793 Loop time of 14.9097 on 1 procs for 1000 steps with 2000 atoms Performance: 5.795 ns/day, 4.142 hours/ns, 67.070 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.631 | 14.631 | 14.631 | 0.0 | 98.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055595 | 0.055595 | 0.055595 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19016 | 0.19016 | 0.19016 | 0.0 | 1.28 Other | | 0.03336 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333942 ave 333942 max 333942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333942 Ave neighs/atom = 166.971 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.721130083576, Press = 0.253933675068765 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8093.0366 -8093.0366 -8168.5026 -8168.5026 292.06119 292.06119 23319.208 23319.208 2701.2793 2701.2793 64000 -8088.9303 -8088.9303 -8163.6293 -8163.6293 289.09291 289.09291 23309.735 23309.735 3837.0458 3837.0458 Loop time of 15.0147 on 1 procs for 1000 steps with 2000 atoms Performance: 5.754 ns/day, 4.171 hours/ns, 66.601 timesteps/s 43.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.695 | 14.695 | 14.695 | 0.0 | 97.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095485 | 0.095485 | 0.095485 | 0.0 | 0.64 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.19036 | 0.19036 | 0.19036 | 0.0 | 1.27 Other | | 0.0335 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334250 ave 334250 max 334250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334250 Ave neighs/atom = 167.125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.690132274031, Press = -0.442009520166751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8088.9303 -8088.9303 -8163.6293 -8163.6293 289.09291 289.09291 23309.735 23309.735 3837.0458 3837.0458 65000 -8087.9526 -8087.9526 -8163.332 -8163.332 291.72608 291.72608 23334.318 23334.318 2288.6295 2288.6295 Loop time of 13.6837 on 1 procs for 1000 steps with 2000 atoms Performance: 6.314 ns/day, 3.801 hours/ns, 73.080 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.344 | 13.344 | 13.344 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096045 | 0.096045 | 0.096045 | 0.0 | 0.70 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23094 | 0.23094 | 0.23094 | 0.0 | 1.69 Other | | 0.01316 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334030 ave 334030 max 334030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334030 Ave neighs/atom = 167.015 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.726557692838, Press = -1.002314620347 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -8087.9526 -8087.9526 -8163.332 -8163.332 291.72608 291.72608 23334.318 23334.318 2288.6295 2288.6295 66000 -8088.7738 -8088.7738 -8163.3177 -8163.3177 288.49252 288.49252 23344.18 23344.18 1359.5577 1359.5577 Loop time of 14.4444 on 1 procs for 1000 steps with 2000 atoms Performance: 5.982 ns/day, 4.012 hours/ns, 69.231 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.132 | 14.132 | 14.132 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065438 | 0.065438 | 0.065438 | 0.0 | 0.45 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.23354 | 0.23354 | 0.23354 | 0.0 | 1.62 Other | | 0.01326 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333922 ave 333922 max 333922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333922 Ave neighs/atom = 166.961 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.731354105975, Press = -1.62738104439739 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -8088.7738 -8088.7738 -8163.3177 -8163.3177 288.49252 288.49252 23344.18 23344.18 1359.5577 1359.5577 67000 -8087.6289 -8087.6289 -8164.7028 -8164.7028 298.28388 298.28388 23371.542 23371.542 -343.36451 -343.36451 Loop time of 14.3197 on 1 procs for 1000 steps with 2000 atoms Performance: 6.034 ns/day, 3.978 hours/ns, 69.834 timesteps/s 44.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.045 | 14.045 | 14.045 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056097 | 0.056097 | 0.056097 | 0.0 | 0.39 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.20523 | 0.20523 | 0.20523 | 0.0 | 1.43 Other | | 0.01326 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.726861705765, Press = -1.3365115830791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -8087.6289 -8087.6289 -8164.7028 -8164.7028 298.28388 298.28388 23371.542 23371.542 -343.36451 -343.36451 68000 -8091.4428 -8091.4428 -8164.8949 -8164.8949 284.2674 284.2674 23371.28 23371.28 -596.83925 -596.83925 Loop time of 14.2114 on 1 procs for 1000 steps with 2000 atoms Performance: 6.080 ns/day, 3.948 hours/ns, 70.366 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.839 | 13.839 | 13.839 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076253 | 0.076253 | 0.076253 | 0.0 | 0.54 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.26224 | 0.26224 | 0.26224 | 0.0 | 1.85 Other | | 0.03349 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333772 ave 333772 max 333772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333772 Ave neighs/atom = 166.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.691714543574, Press = -1.14209376903011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -8091.4428 -8091.4428 -8164.8949 -8164.8949 284.2674 284.2674 23371.28 23371.28 -596.83925 -596.83925 69000 -8088.4003 -8088.4003 -8164.8796 -8164.8796 295.98314 295.98314 23394.728 23394.728 -1894.5695 -1894.5695 Loop time of 15.1482 on 1 procs for 1000 steps with 2000 atoms Performance: 5.704 ns/day, 4.208 hours/ns, 66.014 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.653 | 14.653 | 14.653 | 0.0 | 96.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095884 | 0.095884 | 0.095884 | 0.0 | 0.63 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.26579 | 0.26579 | 0.26579 | 0.0 | 1.75 Other | | 0.1335 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333864 ave 333864 max 333864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333864 Ave neighs/atom = 166.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.665228585204, Press = -0.406218118173138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -8088.4003 -8088.4003 -8164.8796 -8164.8796 295.98314 295.98314 23394.728 23394.728 -1894.5695 -1894.5695 70000 -8088.5849 -8088.5849 -8164.4481 -8164.4481 293.59869 293.59869 23394.432 23394.432 -2053.6349 -2053.6349 Loop time of 14.0376 on 1 procs for 1000 steps with 2000 atoms Performance: 6.155 ns/day, 3.899 hours/ns, 71.237 timesteps/s 47.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.653 | 13.653 | 13.653 | 0.0 | 97.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078398 | 0.078398 | 0.078398 | 0.0 | 0.56 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.29197 | 0.29197 | 0.29197 | 0.0 | 2.08 Other | | 0.01442 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333636 ave 333636 max 333636 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333636 Ave neighs/atom = 166.818 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.659326688262, Press = 0.250822630292893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -8088.5849 -8088.5849 -8164.4481 -8164.4481 293.59869 293.59869 23394.432 23394.432 -2053.6349 -2053.6349 71000 -8091.1853 -8091.1853 -8168.5933 -8168.5933 299.57682 299.57682 23369.309 23369.309 -508.92148 -508.92148 Loop time of 14.5635 on 1 procs for 1000 steps with 2000 atoms Performance: 5.933 ns/day, 4.045 hours/ns, 68.665 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.21 | 14.21 | 14.21 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096612 | 0.096612 | 0.096612 | 0.0 | 0.66 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19129 | 0.19129 | 0.19129 | 0.0 | 1.31 Other | | 0.06517 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333684 ave 333684 max 333684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333684 Ave neighs/atom = 166.842 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.641021748095, Press = 0.588050169180525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -8091.1853 -8091.1853 -8168.5933 -8168.5933 299.57682 299.57682 23369.309 23369.309 -508.92148 -508.92148 72000 -8086.9869 -8086.9869 -8164.9048 -8164.9048 301.55033 301.55033 23357.025 23357.025 468.47283 468.47283 Loop time of 14.3372 on 1 procs for 1000 steps with 2000 atoms Performance: 6.026 ns/day, 3.983 hours/ns, 69.749 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.09 | 14.09 | 14.09 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06526 | 0.06526 | 0.06526 | 0.0 | 0.46 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14775 | 0.14775 | 0.14775 | 0.0 | 1.03 Other | | 0.03378 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.62457901965, Press = -0.202959573407808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -8086.9869 -8086.9869 -8164.9048 -8164.9048 301.55033 301.55033 23357.025 23357.025 468.47283 468.47283 73000 -8091.7013 -8091.7013 -8166.9126 -8166.9126 291.07553 291.07553 23325.317 23325.317 2738.3591 2738.3591 Loop time of 15.0382 on 1 procs for 1000 steps with 2000 atoms Performance: 5.745 ns/day, 4.177 hours/ns, 66.497 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.622 | 14.622 | 14.622 | 0.0 | 97.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10707 | 0.10707 | 0.10707 | 0.0 | 0.71 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.29557 | 0.29557 | 0.29557 | 0.0 | 1.97 Other | | 0.01395 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333858 ave 333858 max 333858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333858 Ave neighs/atom = 166.929 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.606758341162, Press = -0.33855976365221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -8091.7013 -8091.7013 -8166.9126 -8166.9126 291.07553 291.07553 23325.317 23325.317 2738.3591 2738.3591 74000 -8088.5734 -8088.5734 -8163.8129 -8163.8129 291.18474 291.18474 23334.182 23334.182 2267.5909 2267.5909 Loop time of 14.7277 on 1 procs for 1000 steps with 2000 atoms Performance: 5.866 ns/day, 4.091 hours/ns, 67.899 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.487 | 14.487 | 14.487 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059007 | 0.059007 | 0.059007 | 0.0 | 0.40 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16677 | 0.16677 | 0.16677 | 0.0 | 1.13 Other | | 0.01478 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334172 ave 334172 max 334172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334172 Ave neighs/atom = 167.086 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.592442660875, Press = -0.885730271653733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -8088.5734 -8088.5734 -8163.8129 -8163.8129 291.18474 291.18474 23334.182 23334.182 2267.5909 2267.5909 75000 -8089.5451 -8089.5451 -8165.5894 -8165.5894 294.29908 294.29908 23346.711 23346.711 1391.895 1391.895 Loop time of 14.689 on 1 procs for 1000 steps with 2000 atoms Performance: 5.882 ns/day, 4.080 hours/ns, 68.078 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.382 | 14.382 | 14.382 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098497 | 0.098497 | 0.098497 | 0.0 | 0.67 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15401 | 0.15401 | 0.15401 | 0.0 | 1.05 Other | | 0.05458 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334018 ave 334018 max 334018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334018 Ave neighs/atom = 167.009 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.583226269932, Press = -1.55485858911512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -8089.5451 -8089.5451 -8165.5894 -8165.5894 294.29908 294.29908 23346.711 23346.711 1391.895 1391.895 76000 -8088.6335 -8088.6335 -8164.2235 -8164.2235 292.54105 292.54105 23364.405 23364.405 370.30655 370.30655 Loop time of 18.1506 on 1 procs for 1000 steps with 2000 atoms Performance: 4.760 ns/day, 5.042 hours/ns, 55.095 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.689 | 17.689 | 17.689 | 0.0 | 97.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12946 | 0.12946 | 0.12946 | 0.0 | 0.71 Output | 3.1233e-05 | 3.1233e-05 | 3.1233e-05 | 0.0 | 0.00 Modify | 0.2766 | 0.2766 | 0.2766 | 0.0 | 1.52 Other | | 0.05513 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.60074846551, Press = -1.22771369224196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -8088.6335 -8088.6335 -8164.2235 -8164.2235 292.54105 292.54105 23364.405 23364.405 370.30655 370.30655 77000 -8085.2683 -8085.2683 -8162.9326 -8162.9326 300.56893 300.56893 23380.498 23380.498 -700.01947 -700.01947 Loop time of 17.601 on 1 procs for 1000 steps with 2000 atoms Performance: 4.909 ns/day, 4.889 hours/ns, 56.815 timesteps/s 38.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.354 | 17.354 | 17.354 | 0.0 | 98.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11975 | 0.11975 | 0.11975 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.11343 | 0.11343 | 0.11343 | 0.0 | 0.64 Other | | 0.01418 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333958 ave 333958 max 333958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333958 Ave neighs/atom = 166.979 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.617932828597, Press = -0.96783304660803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -8085.2683 -8085.2683 -8162.9326 -8162.9326 300.56893 300.56893 23380.498 23380.498 -700.01947 -700.01947 78000 -8089.6618 -8089.6618 -8166.6414 -8166.6414 297.91895 297.91895 23380.828 23380.828 -1075.3702 -1075.3702 Loop time of 17.0774 on 1 procs for 1000 steps with 2000 atoms Performance: 5.059 ns/day, 4.744 hours/ns, 58.557 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.67 | 16.67 | 16.67 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10002 | 0.10002 | 0.10002 | 0.0 | 0.59 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.27195 | 0.27195 | 0.27195 | 0.0 | 1.59 Other | | 0.0355 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333694 ave 333694 max 333694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333694 Ave neighs/atom = 166.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.64452176425, Press = -0.519462470591492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -8089.6618 -8089.6618 -8166.6414 -8166.6414 297.91895 297.91895 23380.828 23380.828 -1075.3702 -1075.3702 79000 -8091.141 -8091.141 -8166.2392 -8166.2392 290.6376 290.6376 23370.78 23370.78 -511.2736 -511.2736 Loop time of 16.3303 on 1 procs for 1000 steps with 2000 atoms Performance: 5.291 ns/day, 4.536 hours/ns, 61.236 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.965 | 15.965 | 15.965 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077556 | 0.077556 | 0.077556 | 0.0 | 0.47 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.25381 | 0.25381 | 0.25381 | 0.0 | 1.55 Other | | 0.03395 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334026 ave 334026 max 334026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334026 Ave neighs/atom = 167.013 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.67436853041, Press = -0.185386650188125 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -8091.141 -8091.141 -8166.2392 -8166.2392 290.6376 290.6376 23370.78 23370.78 -511.2736 -511.2736 80000 -8087.8237 -8087.8237 -8163.4952 -8163.4952 292.85653 292.85653 23367.246 23367.246 24.948964 24.948964 Loop time of 16.7695 on 1 procs for 1000 steps with 2000 atoms Performance: 5.152 ns/day, 4.658 hours/ns, 59.632 timesteps/s 39.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.386 | 16.386 | 16.386 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097822 | 0.097822 | 0.097822 | 0.0 | 0.58 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25156 | 0.25156 | 0.25156 | 0.0 | 1.50 Other | | 0.03394 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333960 ave 333960 max 333960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333960 Ave neighs/atom = 166.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.65638685984, Press = -0.0560359001403487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -8087.8237 -8087.8237 -8163.4952 -8163.4952 292.85653 292.85653 23367.246 23367.246 24.948964 24.948964 81000 -8093.4288 -8093.4288 -8168.006 -8168.006 288.62152 288.62152 23315.472 23315.472 3137.0813 3137.0813 Loop time of 15.4421 on 1 procs for 1000 steps with 2000 atoms Performance: 5.595 ns/day, 4.289 hours/ns, 64.758 timesteps/s 42.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.108 | 15.108 | 15.108 | 0.0 | 97.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14814 | 0.14814 | 0.14814 | 0.0 | 0.96 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1519 | 0.1519 | 0.1519 | 0.0 | 0.98 Other | | 0.03408 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333804 ave 333804 max 333804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333804 Ave neighs/atom = 166.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.638033076666, Press = 0.560118751944575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -8093.4288 -8093.4288 -8168.006 -8168.006 288.62152 288.62152 23315.472 23315.472 3137.0813 3137.0813 82000 -8089.0628 -8089.0628 -8163.7762 -8163.7762 289.14875 289.14875 23325.681 23325.681 2788.3969 2788.3969 Loop time of 15.6502 on 1 procs for 1000 steps with 2000 atoms Performance: 5.521 ns/day, 4.347 hours/ns, 63.897 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.244 | 15.244 | 15.244 | 0.0 | 97.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098294 | 0.098294 | 0.098294 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25294 | 0.25294 | 0.25294 | 0.0 | 1.62 Other | | 0.05477 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334268 ave 334268 max 334268 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334268 Ave neighs/atom = 167.134 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.629467508581, Press = -0.600736524196815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -8089.0628 -8089.0628 -8163.7762 -8163.7762 289.14875 289.14875 23325.681 23325.681 2788.3969 2788.3969 83000 -8086.4297 -8086.4297 -8166.0928 -8166.0928 308.30407 308.30407 23346.507 23346.507 1220.1936 1220.1936 Loop time of 15.9956 on 1 procs for 1000 steps with 2000 atoms Performance: 5.401 ns/day, 4.443 hours/ns, 62.517 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.569 | 15.569 | 15.569 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078472 | 0.078472 | 0.078472 | 0.0 | 0.49 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.31372 | 0.31372 | 0.31372 | 0.0 | 1.96 Other | | 0.03461 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334044 ave 334044 max 334044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334044 Ave neighs/atom = 167.022 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.635211235045, Press = -0.585697871827703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -8086.4297 -8086.4297 -8166.0928 -8166.0928 308.30407 308.30407 23346.507 23346.507 1220.1936 1220.1936 84000 -8088.1243 -8088.1243 -8165.0232 -8165.0232 297.60677 297.60677 23364.744 23364.744 37.741276 37.741276 Loop time of 16.5291 on 1 procs for 1000 steps with 2000 atoms Performance: 5.227 ns/day, 4.591 hours/ns, 60.499 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.031 | 16.031 | 16.031 | 0.0 | 96.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13824 | 0.13824 | 0.13824 | 0.0 | 0.84 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.32568 | 0.32568 | 0.32568 | 0.0 | 1.97 Other | | 0.0345 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334116 ave 334116 max 334116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334116 Ave neighs/atom = 167.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.682224932455, Press = -0.877285046715325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -8088.1243 -8088.1243 -8165.0232 -8165.0232 297.60677 297.60677 23364.744 23364.744 37.741276 37.741276 85000 -8088.8709 -8088.8709 -8165.3333 -8165.3333 295.91714 295.91714 23367.067 23367.067 -131.96144 -131.96144 Loop time of 15.6825 on 1 procs for 1000 steps with 2000 atoms Performance: 5.509 ns/day, 4.356 hours/ns, 63.765 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.346 | 15.346 | 15.346 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058281 | 0.058281 | 0.058281 | 0.0 | 0.37 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26347 | 0.26347 | 0.26347 | 0.0 | 1.68 Other | | 0.01427 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.696309144699, Press = -0.916083161718955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -8088.8709 -8088.8709 -8165.3333 -8165.3333 295.91714 295.91714 23367.067 23367.067 -131.96144 -131.96144 86000 -8087.8537 -8087.8537 -8164.2807 -8164.2807 295.78019 295.78019 23375.849 23375.849 -591.90496 -591.90496 Loop time of 15.1191 on 1 procs for 1000 steps with 2000 atoms Performance: 5.715 ns/day, 4.200 hours/ns, 66.141 timesteps/s 43.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.664 | 14.664 | 14.664 | 0.0 | 96.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10646 | 0.10646 | 0.10646 | 0.0 | 0.70 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.3238 | 0.3238 | 0.3238 | 0.0 | 2.14 Other | | 0.02453 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.731077313218, Press = -0.873487587520814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -8087.8537 -8087.8537 -8164.2807 -8164.2807 295.78019 295.78019 23375.849 23375.849 -591.90496 -591.90496 87000 -8089.2473 -8089.2473 -8164.2786 -8164.2786 290.37897 290.37897 23369.857 23369.857 166.13982 166.13982 Loop time of 14.786 on 1 procs for 1000 steps with 2000 atoms Performance: 5.843 ns/day, 4.107 hours/ns, 67.632 timesteps/s 44.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.44 | 14.44 | 14.44 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089941 | 0.089941 | 0.089941 | 0.0 | 0.61 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.22206 | 0.22206 | 0.22206 | 0.0 | 1.50 Other | | 0.03432 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333782 ave 333782 max 333782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333782 Ave neighs/atom = 166.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.732327885802, Press = -0.400074833436992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -8089.2473 -8089.2473 -8164.2786 -8164.2786 290.37897 290.37897 23369.857 23369.857 166.13982 166.13982 88000 -8088.1892 -8088.1892 -8165.0619 -8165.0619 297.50519 297.50519 23370.736 23370.736 -24.576202 -24.576202 Loop time of 13.2856 on 1 procs for 1000 steps with 2000 atoms Performance: 6.503 ns/day, 3.690 hours/ns, 75.269 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.979 | 12.979 | 12.979 | 0.0 | 97.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13795 | 0.13795 | 0.13795 | 0.0 | 1.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15365 | 0.15365 | 0.15365 | 0.0 | 1.16 Other | | 0.0148 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333810 ave 333810 max 333810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333810 Ave neighs/atom = 166.905 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.734764605151, Press = -0.276592106083268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -8088.1892 -8088.1892 -8165.0619 -8165.0619 297.50519 297.50519 23370.736 23370.736 -24.576202 -24.576202 89000 -8086.3665 -8086.3665 -8164.1931 -8164.1931 301.197 301.197 23351.501 23351.501 992.69655 992.69655 Loop time of 13.7864 on 1 procs for 1000 steps with 2000 atoms Performance: 6.267 ns/day, 3.830 hours/ns, 72.536 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.583 | 13.583 | 13.583 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057262 | 0.057262 | 0.057262 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1314 | 0.1314 | 0.1314 | 0.0 | 0.95 Other | | 0.01429 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333814 ave 333814 max 333814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333814 Ave neighs/atom = 166.907 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.730575449935, Press = -0.252545665635446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -8086.3665 -8086.3665 -8164.1931 -8164.1931 301.197 301.197 23351.501 23351.501 992.69655 992.69655 90000 -8088.6701 -8088.6701 -8163.613 -8163.613 290.03697 290.03697 23330.274 23330.274 2625.9378 2625.9378 Loop time of 14.3075 on 1 procs for 1000 steps with 2000 atoms Performance: 6.039 ns/day, 3.974 hours/ns, 69.893 timesteps/s 46.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.002 | 14.002 | 14.002 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07829 | 0.07829 | 0.07829 | 0.0 | 0.55 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17321 | 0.17321 | 0.17321 | 0.0 | 1.21 Other | | 0.05424 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333672 ave 333672 max 333672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333672 Ave neighs/atom = 166.836 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.751059438388, Press = -0.859354743558868 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -8088.6701 -8088.6701 -8163.613 -8163.613 290.03697 290.03697 23330.274 23330.274 2625.9378 2625.9378 91000 -8088.2406 -8088.2406 -8164.7645 -8164.7645 296.15532 296.15532 23347.166 23347.166 1424.084 1424.084 Loop time of 12.6236 on 1 procs for 1000 steps with 2000 atoms Performance: 6.844 ns/day, 3.507 hours/ns, 79.217 timesteps/s 52.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.239 | 12.239 | 12.239 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097605 | 0.097605 | 0.097605 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23245 | 0.23245 | 0.23245 | 0.0 | 1.84 Other | | 0.05424 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.763079668673, Press = -1.2897792014049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -8088.2406 -8088.2406 -8164.7645 -8164.7645 296.15532 296.15532 23347.166 23347.166 1424.084 1424.084 92000 -8088.5632 -8088.5632 -8163.6234 -8163.6234 290.49092 290.49092 23392.251 23392.251 -1683.1792 -1683.1792 Loop time of 13.4035 on 1 procs for 1000 steps with 2000 atoms Performance: 6.446 ns/day, 3.723 hours/ns, 74.607 timesteps/s 49.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.059 | 13.059 | 13.059 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057746 | 0.057746 | 0.057746 | 0.0 | 0.43 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23281 | 0.23281 | 0.23281 | 0.0 | 1.74 Other | | 0.05404 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333956 ave 333956 max 333956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333956 Ave neighs/atom = 166.978 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.798544864412, Press = -1.54658703418011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -8088.5632 -8088.5632 -8163.6234 -8163.6234 290.49092 290.49092 23392.251 23392.251 -1683.1792 -1683.1792 93000 -8089.0482 -8089.0482 -8167.516 -8167.516 303.67836 303.67836 23397.036 23397.036 -1838.7075 -1838.7075 Loop time of 14.0975 on 1 procs for 1000 steps with 2000 atoms Performance: 6.129 ns/day, 3.916 hours/ns, 70.934 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.787 | 13.787 | 13.787 | 0.0 | 97.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12006 | 0.12006 | 0.12006 | 0.0 | 0.85 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17537 | 0.17537 | 0.17537 | 0.0 | 1.24 Other | | 0.01481 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333610 ave 333610 max 333610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333610 Ave neighs/atom = 166.805 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.810658376646, Press = -0.799939757200107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -8089.0482 -8089.0482 -8167.516 -8167.516 303.67836 303.67836 23397.036 23397.036 -1838.7075 -1838.7075 94000 -8087.2965 -8087.2965 -8161.5213 -8161.5213 287.25751 287.25751 23390.926 23390.926 -1289.6967 -1289.6967 Loop time of 14.1677 on 1 procs for 1000 steps with 2000 atoms Performance: 6.098 ns/day, 3.935 hours/ns, 70.583 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.711 | 13.711 | 13.711 | 0.0 | 96.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.15875 | 0.15875 | 0.15875 | 0.0 | 1.12 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20369 | 0.20369 | 0.20369 | 0.0 | 1.44 Other | | 0.09473 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333968 ave 333968 max 333968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333968 Ave neighs/atom = 166.984 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.848562521816, Press = 0.00409994462017043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -8087.2965 -8087.2965 -8161.5213 -8161.5213 287.25751 287.25751 23390.926 23390.926 -1289.6967 -1289.6967 95000 -8088.7292 -8088.7292 -8165.3485 -8165.3485 296.52484 296.52484 23372.003 23372.003 -231.28702 -231.28702 Loop time of 14.0402 on 1 procs for 1000 steps with 2000 atoms Performance: 6.154 ns/day, 3.900 hours/ns, 71.224 timesteps/s 48.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.672 | 13.672 | 13.672 | 0.0 | 97.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079278 | 0.079278 | 0.079278 | 0.0 | 0.56 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.26465 | 0.26465 | 0.26465 | 0.0 | 1.88 Other | | 0.02453 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333406 ave 333406 max 333406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333406 Ave neighs/atom = 166.703 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8525531776, Press = 0.312927692102827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -8088.7292 -8088.7292 -8165.3485 -8165.3485 296.52484 296.52484 23372.003 23372.003 -231.28702 -231.28702 96000 -8088.1508 -8088.1508 -8162.4282 -8162.4282 287.46133 287.46133 23361.603 23361.603 412.0773 412.0773 Loop time of 13.0862 on 1 procs for 1000 steps with 2000 atoms Performance: 6.602 ns/day, 3.635 hours/ns, 76.416 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.777 | 12.777 | 12.777 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039261 | 0.039261 | 0.039261 | 0.0 | 0.30 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25526 | 0.25526 | 0.25526 | 0.0 | 1.95 Other | | 0.01491 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333832 ave 333832 max 333832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333832 Ave neighs/atom = 166.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.851964690263, Press = -0.173715651968926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -8088.1508 -8088.1508 -8162.4282 -8162.4282 287.46133 287.46133 23361.603 23361.603 412.0773 412.0773 97000 -8091.0297 -8091.0297 -8167.1454 -8167.1454 294.57595 294.57595 23349.49 23349.49 886.91393 886.91393 Loop time of 13.6597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.325 ns/day, 3.794 hours/ns, 73.208 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.311 | 13.311 | 13.311 | 0.0 | 97.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13892 | 0.13892 | 0.13892 | 0.0 | 1.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19496 | 0.19496 | 0.19496 | 0.0 | 1.43 Other | | 0.01442 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333920 ave 333920 max 333920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333920 Ave neighs/atom = 166.96 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.837722725209, Press = -0.37329850443763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -8091.0297 -8091.0297 -8167.1454 -8167.1454 294.57595 294.57595 23349.49 23349.49 886.91393 886.91393 98000 -8087.9461 -8087.9461 -8164.5589 -8164.5589 296.49939 296.49939 23350.83 23350.83 979.64565 979.64565 Loop time of 13.138 on 1 procs for 1000 steps with 2000 atoms Performance: 6.576 ns/day, 3.649 hours/ns, 76.115 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057727 | 0.057727 | 0.057727 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.19324 | 0.19324 | 0.19324 | 0.0 | 1.47 Other | | 0.05941 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334138 ave 334138 max 334138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334138 Ave neighs/atom = 167.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846107527664, Press = -0.314169768750641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -8087.9461 -8087.9461 -8164.5589 -8164.5589 296.49939 296.49939 23350.83 23350.83 979.64565 979.64565 99000 -8090.312 -8090.312 -8165.5235 -8165.5235 291.07642 291.07642 23336.572 23336.572 1631.5869 1631.5869 Loop time of 13.0377 on 1 procs for 1000 steps with 2000 atoms Performance: 6.627 ns/day, 3.622 hours/ns, 76.701 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.711 | 12.711 | 12.711 | 0.0 | 97.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077661 | 0.077661 | 0.077661 | 0.0 | 0.60 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.21393 | 0.21393 | 0.21393 | 0.0 | 1.64 Other | | 0.0348 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333794 ave 333794 max 333794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333794 Ave neighs/atom = 166.897 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.848388382032, Press = -0.349211115003032 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -8090.312 -8090.312 -8165.5235 -8165.5235 291.07642 291.07642 23336.572 23336.572 1631.5869 1631.5869 100000 -8088.2458 -8088.2458 -8165.3323 -8165.3323 298.33278 298.33278 23328.874 23328.874 2615.0868 2615.0868 Loop time of 13.1025 on 1 procs for 1000 steps with 2000 atoms Performance: 6.594 ns/day, 3.640 hours/ns, 76.321 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.757 | 12.757 | 12.757 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13825 | 0.13825 | 0.13825 | 0.0 | 1.06 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17243 | 0.17243 | 0.17243 | 0.0 | 1.32 Other | | 0.03431 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334114 ave 334114 max 334114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334114 Ave neighs/atom = 167.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.85846288804, Press = -0.703503719499734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -8088.2458 -8088.2458 -8165.3323 -8165.3323 298.33278 298.33278 23328.874 23328.874 2615.0868 2615.0868 101000 -8087.2348 -8087.2348 -8162.9125 -8162.9125 292.88057 292.88057 23333.613 23333.613 2319.6926 2319.6926 Loop time of 13.1551 on 1 procs for 1000 steps with 2000 atoms Performance: 6.568 ns/day, 3.654 hours/ns, 76.016 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.828 | 12.828 | 12.828 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058271 | 0.058271 | 0.058271 | 0.0 | 0.44 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.2344 | 0.2344 | 0.2344 | 0.0 | 1.78 Other | | 0.03396 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334048 ave 334048 max 334048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334048 Ave neighs/atom = 167.024 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.88047389897, Press = -0.676420730515504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -8087.2348 -8087.2348 -8162.9125 -8162.9125 292.88057 292.88057 23333.613 23333.613 2319.6926 2319.6926 102000 -8090.1861 -8090.1861 -8166.5275 -8166.5275 295.44927 295.44927 23339.704 23339.704 1744.8447 1744.8447 Loop time of 13.1604 on 1 procs for 1000 steps with 2000 atoms Performance: 6.565 ns/day, 3.656 hours/ns, 75.986 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.834 | 12.834 | 12.834 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078345 | 0.078345 | 0.078345 | 0.0 | 0.60 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.21346 | 0.21346 | 0.21346 | 0.0 | 1.62 Other | | 0.03431 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333974 ave 333974 max 333974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333974 Ave neighs/atom = 166.987 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.87482536329, Press = -0.725673772903239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -8090.1861 -8090.1861 -8166.5275 -8166.5275 295.44927 295.44927 23339.704 23339.704 1744.8447 1744.8447 103000 -8087.8209 -8087.8209 -8165.6181 -8165.6181 301.08331 301.08331 23349.731 23349.731 1362.9207 1362.9207 Loop time of 13.0722 on 1 procs for 1000 steps with 2000 atoms Performance: 6.609 ns/day, 3.631 hours/ns, 76.498 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.908 | 12.908 | 12.908 | 0.0 | 98.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037383 | 0.037383 | 0.037383 | 0.0 | 0.29 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11207 | 0.11207 | 0.11207 | 0.0 | 0.86 Other | | 0.0144 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333980 ave 333980 max 333980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333980 Ave neighs/atom = 166.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.881613254604, Press = -0.830702196252508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -8087.8209 -8087.8209 -8165.6181 -8165.6181 301.08331 301.08331 23349.731 23349.731 1362.9207 1362.9207 104000 -8089.9223 -8089.9223 -8165.3592 -8165.3592 291.94874 291.94874 23339.903 23339.903 2004.9897 2004.9897 Loop time of 12.2628 on 1 procs for 1000 steps with 2000 atoms Performance: 7.046 ns/day, 3.406 hours/ns, 81.547 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.898 | 11.898 | 11.898 | 0.0 | 97.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077639 | 0.077639 | 0.077639 | 0.0 | 0.63 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25256 | 0.25256 | 0.25256 | 0.0 | 2.06 Other | | 0.03454 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334040 ave 334040 max 334040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334040 Ave neighs/atom = 167.02 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.878192061181, Press = -1.15567365199934 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -8089.9223 -8089.9223 -8165.3592 -8165.3592 291.94874 291.94874 23339.903 23339.903 2004.9897 2004.9897 105000 -8091.0268 -8091.0268 -8164.8147 -8164.8147 285.56688 285.56688 23346.405 23346.405 1274.5525 1274.5525 Loop time of 11.6622 on 1 procs for 1000 steps with 2000 atoms Performance: 7.409 ns/day, 3.240 hours/ns, 85.747 timesteps/s 56.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.419 | 11.419 | 11.419 | 0.0 | 97.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037605 | 0.037605 | 0.037605 | 0.0 | 0.32 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17173 | 0.17173 | 0.17173 | 0.0 | 1.47 Other | | 0.03417 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334034 ave 334034 max 334034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334034 Ave neighs/atom = 167.017 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844453339391, Press = -1.66736226469451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -8091.0268 -8091.0268 -8164.8147 -8164.8147 285.56688 285.56688 23346.405 23346.405 1274.5525 1274.5525 106000 -8086.499 -8086.499 -8164.6281 -8164.6281 302.36797 302.36797 23378.281 23378.281 -499.84917 -499.84917 Loop time of 12.7333 on 1 procs for 1000 steps with 2000 atoms Performance: 6.785 ns/day, 3.537 hours/ns, 78.534 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.449 | 12.449 | 12.449 | 0.0 | 97.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1162 | 0.1162 | 0.1162 | 0.0 | 0.91 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15369 | 0.15369 | 0.15369 | 0.0 | 1.21 Other | | 0.01442 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334022 ave 334022 max 334022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334022 Ave neighs/atom = 167.011 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.845354001486, Press = -1.13646667760545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -8086.499 -8086.499 -8164.6281 -8164.6281 302.36797 302.36797 23378.281 23378.281 -499.84917 -499.84917 107000 -8088.5715 -8088.5715 -8163.7623 -8163.7623 290.99615 290.99615 23393.531 23393.531 -2004.6644 -2004.6644 Loop time of 13.054 on 1 procs for 1000 steps with 2000 atoms Performance: 6.619 ns/day, 3.626 hours/ns, 76.605 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.77 | 12.77 | 12.77 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096971 | 0.096971 | 0.096971 | 0.0 | 0.74 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.17339 | 0.17339 | 0.17339 | 0.0 | 1.33 Other | | 0.01371 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333842 ave 333842 max 333842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333842 Ave neighs/atom = 166.921 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.831692268458, Press = -0.752015615138731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -8088.5715 -8088.5715 -8163.7623 -8163.7623 290.99615 290.99615 23393.531 23393.531 -2004.6644 -2004.6644 108000 -8091.2999 -8091.2999 -8165.6445 -8165.6445 287.72142 287.72142 23389.031 23389.031 -1555.3417 -1555.3417 Loop time of 10.657 on 1 procs for 1000 steps with 2000 atoms Performance: 8.107 ns/day, 2.960 hours/ns, 93.835 timesteps/s 61.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.372 | 10.372 | 10.372 | 0.0 | 97.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058084 | 0.058084 | 0.058084 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1729 | 0.1729 | 0.1729 | 0.0 | 1.62 Other | | 0.05399 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333626 ave 333626 max 333626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333626 Ave neighs/atom = 166.813 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.8224481158, Press = -0.131894395485043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -8091.2999 -8091.2999 -8165.6445 -8165.6445 287.72142 287.72142 23389.031 23389.031 -1555.3417 -1555.3417 109000 -8086.6211 -8086.6211 -8164.2507 -8164.2507 300.43432 300.43432 23359.769 23359.769 307.21704 307.21704 Loop time of 10.0849 on 1 procs for 1000 steps with 2000 atoms Performance: 8.567 ns/day, 2.801 hours/ns, 99.158 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.82 | 9.82 | 9.82 | 0.0 | 97.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11814 | 0.11814 | 0.11814 | 0.0 | 1.17 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13232 | 0.13232 | 0.13232 | 0.0 | 1.31 Other | | 0.01449 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333804 ave 333804 max 333804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333804 Ave neighs/atom = 166.902 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.806582852358, Press = -0.00501742301728975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -8086.6211 -8086.6211 -8164.2507 -8164.2507 300.43432 300.43432 23359.769 23359.769 307.21704 307.21704 110000 -8091.0258 -8091.0258 -8165.614 -8165.614 288.66407 288.66407 23346.059 23346.059 1172.3816 1172.3816 Loop time of 10.9671 on 1 procs for 1000 steps with 2000 atoms Performance: 7.878 ns/day, 3.046 hours/ns, 91.182 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.643 | 10.643 | 10.643 | 0.0 | 97.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097353 | 0.097353 | 0.097353 | 0.0 | 0.89 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19215 | 0.19215 | 0.19215 | 0.0 | 1.75 Other | | 0.0343 | | | 0.31 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333944 ave 333944 max 333944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333944 Ave neighs/atom = 166.972 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.806437350318, Press = -0.279613001524544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -8091.0258 -8091.0258 -8165.614 -8165.614 288.66407 288.66407 23346.059 23346.059 1172.3816 1172.3816 111000 -8088.9255 -8088.9255 -8163.2415 -8163.2415 287.61048 287.61048 23345.909 23345.909 1535.0695 1535.0695 Loop time of 12.0585 on 1 procs for 1000 steps with 2000 atoms Performance: 7.165 ns/day, 3.350 hours/ns, 82.929 timesteps/s 53.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.785 | 11.785 | 11.785 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13764 | 0.13764 | 0.13764 | 0.0 | 1.14 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.10167 | 0.10167 | 0.10167 | 0.0 | 0.84 Other | | 0.03397 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333982 ave 333982 max 333982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333982 Ave neighs/atom = 166.991 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.805954777512, Press = -0.391259556946022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -8088.9255 -8088.9255 -8163.2415 -8163.2415 287.61048 287.61048 23345.909 23345.909 1535.0695 1535.0695 112000 -8089.2607 -8089.2607 -8163.912 -8163.912 288.90836 288.90836 23342.051 23342.051 1622.6745 1622.6745 Loop time of 10.797 on 1 procs for 1000 steps with 2000 atoms Performance: 8.002 ns/day, 2.999 hours/ns, 92.618 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.573 | 10.573 | 10.573 | 0.0 | 97.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037173 | 0.037173 | 0.037173 | 0.0 | 0.34 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.15261 | 0.15261 | 0.15261 | 0.0 | 1.41 Other | | 0.03419 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333894 ave 333894 max 333894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333894 Ave neighs/atom = 166.947 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.818917103815, Press = -0.952706508403796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -8089.2607 -8089.2607 -8163.912 -8163.912 288.90836 288.90836 23342.051 23342.051 1622.6745 1622.6745 113000 -8085.585 -8085.585 -8164.3661 -8164.3661 304.89105 304.89105 23344.628 23344.628 1393.0051 1393.0051 Loop time of 11.7161 on 1 procs for 1000 steps with 2000 atoms Performance: 7.374 ns/day, 3.254 hours/ns, 85.353 timesteps/s 55.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.432 | 11.432 | 11.432 | 0.0 | 97.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11724 | 0.11724 | 0.11724 | 0.0 | 1.00 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13283 | 0.13283 | 0.13283 | 0.0 | 1.13 Other | | 0.0338 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333960 ave 333960 max 333960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333960 Ave neighs/atom = 166.98 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.833648655345, Press = -1.46671301248143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -8085.585 -8085.585 -8164.3661 -8164.3661 304.89105 304.89105 23344.628 23344.628 1393.0051 1393.0051 114000 -8090.5945 -8090.5945 -8167.4542 -8167.4542 297.45519 297.45519 23388.742 23388.742 -1795.1859 -1795.1859 Loop time of 9.71478 on 1 procs for 1000 steps with 2000 atoms Performance: 8.894 ns/day, 2.699 hours/ns, 102.936 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5163 | 9.5163 | 9.5163 | 0.0 | 97.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051964 | 0.051964 | 0.051964 | 0.0 | 0.53 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13234 | 0.13234 | 0.13234 | 0.0 | 1.36 Other | | 0.01416 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333850 ave 333850 max 333850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333850 Ave neighs/atom = 166.925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854934471904, Press = -1.51673481826548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -8090.5945 -8090.5945 -8167.4542 -8167.4542 297.45519 297.45519 23388.742 23388.742 -1795.1859 -1795.1859 115000 -8088.1909 -8088.1909 -8165.0568 -8165.0568 297.47904 297.47904 23381.968 23381.968 -981.39134 -981.39134 Loop time of 10.3808 on 1 procs for 1000 steps with 2000 atoms Performance: 8.323 ns/day, 2.884 hours/ns, 96.332 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.155 | 10.155 | 10.155 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058828 | 0.058828 | 0.058828 | 0.0 | 0.57 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15292 | 0.15292 | 0.15292 | 0.0 | 1.47 Other | | 0.01414 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333838 ave 333838 max 333838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333838 Ave neighs/atom = 166.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.865782068801, Press = -0.88868815183496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -8088.1909 -8088.1909 -8165.0568 -8165.0568 297.47904 297.47904 23381.968 23381.968 -981.39134 -981.39134 116000 -8092.2079 -8092.2079 -8167.3531 -8167.3531 290.81987 290.81987 23389.302 23389.302 -1873.5629 -1873.5629 Loop time of 9.67685 on 1 procs for 1000 steps with 2000 atoms Performance: 8.929 ns/day, 2.688 hours/ns, 103.339 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4517 | 9.4517 | 9.4517 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038078 | 0.038078 | 0.038078 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15265 | 0.15265 | 0.15265 | 0.0 | 1.58 Other | | 0.0344 | | | 0.36 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333776 ave 333776 max 333776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333776 Ave neighs/atom = 166.888 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846528304552, Press = -0.713578117802326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -8092.2079 -8092.2079 -8167.3531 -8167.3531 290.81987 290.81987 23389.302 23389.302 -1873.5629 -1873.5629 117000 -8089.6296 -8089.6296 -8164.7452 -8164.7452 290.70524 290.70524 23382.73 23382.73 -1201.7948 -1201.7948 Loop time of 10.3196 on 1 procs for 1000 steps with 2000 atoms Performance: 8.372 ns/day, 2.867 hours/ns, 96.903 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.108 | 10.108 | 10.108 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058754 | 0.058754 | 0.058754 | 0.0 | 0.57 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13808 | 0.13808 | 0.13808 | 0.0 | 1.34 Other | | 0.01469 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333906 ave 333906 max 333906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333906 Ave neighs/atom = 166.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.842356102782, Press = -0.554389900441276 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -8089.6296 -8089.6296 -8164.7452 -8164.7452 290.70524 290.70524 23382.73 23382.73 -1201.7948 -1201.7948 118000 -8088.2056 -8088.2056 -8164.4138 -8164.4138 294.93383 294.93383 23399.706 23399.706 -2238.0332 -2238.0332 Loop time of 10.8699 on 1 procs for 1000 steps with 2000 atoms Performance: 7.949 ns/day, 3.019 hours/ns, 91.997 timesteps/s 62.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.599 | 10.599 | 10.599 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059394 | 0.059394 | 0.059394 | 0.0 | 0.55 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 0.13603 | 0.13603 | 0.13603 | 0.0 | 1.25 Other | | 0.07506 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333596 ave 333596 max 333596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333596 Ave neighs/atom = 166.798 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844106193795, Press = -0.269644495409611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -8088.2056 -8088.2056 -8164.4138 -8164.4138 294.93383 294.93383 23399.706 23399.706 -2238.0332 -2238.0332 119000 -8091.6612 -8091.6612 -8165.9332 -8165.9332 287.44018 287.44018 23384.087 23384.087 -1476.9945 -1476.9945 Loop time of 12.629 on 1 procs for 1000 steps with 2000 atoms Performance: 6.841 ns/day, 3.508 hours/ns, 79.183 timesteps/s 53.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.267 | 12.267 | 12.267 | 0.0 | 97.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12047 | 0.12047 | 0.12047 | 0.0 | 0.95 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.20678 | 0.20678 | 0.20678 | 0.0 | 1.64 Other | | 0.0349 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333678 ave 333678 max 333678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333678 Ave neighs/atom = 166.839 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844814661952, Press = 0.181963841487821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -8091.6612 -8091.6612 -8165.9332 -8165.9332 287.44018 287.44018 23384.087 23384.087 -1476.9945 -1476.9945 120000 -8086.3714 -8086.3714 -8163.1235 -8163.1235 297.0385 297.0385 23354.471 23354.471 705.75625 705.75625 Loop time of 13.648 on 1 procs for 1000 steps with 2000 atoms Performance: 6.331 ns/day, 3.791 hours/ns, 73.271 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.386 | 13.386 | 13.386 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06096 | 0.06096 | 0.06096 | 0.0 | 0.45 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18574 | 0.18574 | 0.18574 | 0.0 | 1.36 Other | | 0.01568 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333832 ave 333832 max 333832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333832 Ave neighs/atom = 166.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.850146576702, Press = 0.399605594891249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -8086.3714 -8086.3714 -8163.1235 -8163.1235 297.0385 297.0385 23354.471 23354.471 705.75625 705.75625 121000 -8087.7679 -8087.7679 -8165.0505 -8165.0505 299.09156 299.09156 23337.387 23337.387 1480.9954 1480.9954 Loop time of 13.532 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.899 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.32 | 13.32 | 13.32 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080487 | 0.080487 | 0.080487 | 0.0 | 0.59 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11675 | 0.11675 | 0.11675 | 0.0 | 0.86 Other | | 0.01499 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333830 ave 333830 max 333830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333830 Ave neighs/atom = 166.915 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.853026107407, Press = -0.248822958855604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -8087.7679 -8087.7679 -8165.0505 -8165.0505 299.09156 299.09156 23337.387 23337.387 1480.9954 1480.9954 122000 -8090.3697 -8090.3697 -8165.8673 -8165.8673 292.18341 292.18341 23325.582 23325.582 2308.6836 2308.6836 Loop time of 13.5425 on 1 procs for 1000 steps with 2000 atoms Performance: 6.380 ns/day, 3.762 hours/ns, 73.842 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.142 | 13.142 | 13.142 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079816 | 0.079816 | 0.079816 | 0.0 | 0.59 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.28594 | 0.28594 | 0.28594 | 0.0 | 2.11 Other | | 0.03504 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333952 ave 333952 max 333952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333952 Ave neighs/atom = 166.976 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.829289897391, Press = -0.393267237413824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -8090.3697 -8090.3697 -8165.8673 -8165.8673 292.18341 292.18341 23325.582 23325.582 2308.6836 2308.6836 123000 -8085.5134 -8085.5134 -8163.416 -8163.416 301.49099 301.49099 23346.817 23346.817 1059.0846 1059.0846 Loop time of 13.3905 on 1 procs for 1000 steps with 2000 atoms Performance: 6.452 ns/day, 3.720 hours/ns, 74.680 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.118 | 13.118 | 13.118 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059927 | 0.059927 | 0.059927 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17513 | 0.17513 | 0.17513 | 0.0 | 1.31 Other | | 0.03732 | | | 0.28 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333998 ave 333998 max 333998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333998 Ave neighs/atom = 166.999 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843398708629, Press = -0.875202341111675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -8085.5134 -8085.5134 -8163.416 -8163.416 301.49099 301.49099 23346.817 23346.817 1059.0846 1059.0846 124000 -8089.7076 -8089.7076 -8164.842 -8164.842 290.77795 290.77795 23347.542 23347.542 1121.4151 1121.4151 Loop time of 13.7013 on 1 procs for 1000 steps with 2000 atoms Performance: 6.306 ns/day, 3.806 hours/ns, 72.986 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.475 | 13.475 | 13.475 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11168 | 0.11168 | 0.11168 | 0.0 | 0.82 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.097867 | 0.097867 | 0.097867 | 0.0 | 0.71 Other | | 0.01626 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334066 ave 334066 max 334066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334066 Ave neighs/atom = 167.033 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.854869939875, Press = -0.947699238687863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -8089.7076 -8089.7076 -8164.842 -8164.842 290.77795 290.77795 23347.542 23347.542 1121.4151 1121.4151 125000 -8087.2927 -8087.2927 -8164.3094 -8164.3094 298.06236 298.06236 23384.402 23384.402 -1478.4671 -1478.4671 Loop time of 13.5469 on 1 procs for 1000 steps with 2000 atoms Performance: 6.378 ns/day, 3.763 hours/ns, 73.818 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.326 | 13.326 | 13.326 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060054 | 0.060054 | 0.060054 | 0.0 | 0.44 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.14552 | 0.14552 | 0.14552 | 0.0 | 1.07 Other | | 0.01511 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333906 ave 333906 max 333906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333906 Ave neighs/atom = 166.953 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.884062673082, Press = -0.763379034285167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -8087.2927 -8087.2927 -8164.3094 -8164.3094 298.06236 298.06236 23384.402 23384.402 -1478.4671 -1478.4671 126000 -8091.6613 -8091.6613 -8164.9116 -8164.9116 283.48596 283.48596 23384.588 23384.588 -1807.8355 -1807.8355 Loop time of 13.3349 on 1 procs for 1000 steps with 2000 atoms Performance: 6.479 ns/day, 3.704 hours/ns, 74.991 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.003 | 13.003 | 13.003 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1113 | 0.1113 | 0.1113 | 0.0 | 0.83 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.18508 | 0.18508 | 0.18508 | 0.0 | 1.39 Other | | 0.03561 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333728 ave 333728 max 333728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333728 Ave neighs/atom = 166.864 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.883494110707, Press = -0.705808209470742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -8091.6613 -8091.6613 -8164.9116 -8164.9116 283.48596 283.48596 23384.588 23384.588 -1807.8355 -1807.8355 127000 -8088.4037 -8088.4037 -8163.4437 -8163.4437 290.4128 290.4128 23397.377 23397.377 -1952.0811 -1952.0811 Loop time of 13.3597 on 1 procs for 1000 steps with 2000 atoms Performance: 6.467 ns/day, 3.711 hours/ns, 74.852 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.991 | 12.991 | 12.991 | 0.0 | 97.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10905 | 0.10905 | 0.10905 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22469 | 0.22469 | 0.22469 | 0.0 | 1.68 Other | | 0.03529 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333710 ave 333710 max 333710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333710 Ave neighs/atom = 166.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.877063871122, Press = -0.414970348847737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -8088.4037 -8088.4037 -8163.4437 -8163.4437 290.4128 290.4128 23397.377 23397.377 -1952.0811 -1952.0811 128000 -8090.1714 -8090.1714 -8164.6906 -8164.6906 288.397 288.397 23387.455 23387.455 -1802.3429 -1802.3429 Loop time of 13.3114 on 1 procs for 1000 steps with 2000 atoms Performance: 6.491 ns/day, 3.698 hours/ns, 75.124 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.952 | 12.952 | 12.952 | 0.0 | 97.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089553 | 0.089553 | 0.089553 | 0.0 | 0.67 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.24441 | 0.24441 | 0.24441 | 0.0 | 1.84 Other | | 0.02513 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333566 ave 333566 max 333566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333566 Ave neighs/atom = 166.783 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.86440141568, Press = -0.200626314788492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -8090.1714 -8090.1714 -8164.6906 -8164.6906 288.397 288.397 23387.455 23387.455 -1802.3429 -1802.3429 129000 -8087.0327 -8087.0327 -8163.7803 -8163.7803 297.02113 297.02113 23400.867 23400.867 -2350.5822 -2350.5822 Loop time of 13.3758 on 1 procs for 1000 steps with 2000 atoms Performance: 6.459 ns/day, 3.715 hours/ns, 74.762 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080027 | 0.080027 | 0.080027 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.21589 | 0.21589 | 0.21589 | 0.0 | 1.61 Other | | 0.01573 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333838 ave 333838 max 333838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333838 Ave neighs/atom = 166.919 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.868874105758, Press = -0.12290244852591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -8087.0327 -8087.0327 -8163.7803 -8163.7803 297.02113 297.02113 23400.867 23400.867 -2350.5822 -2350.5822 130000 -8088.2954 -8088.2954 -8164.5757 -8164.5757 295.21267 295.21267 23385.279 23385.279 -1377.0359 -1377.0359 Loop time of 13.4471 on 1 procs for 1000 steps with 2000 atoms Performance: 6.425 ns/day, 3.735 hours/ns, 74.365 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.114 | 13.114 | 13.114 | 0.0 | 97.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081611 | 0.081611 | 0.081611 | 0.0 | 0.61 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.21597 | 0.21597 | 0.21597 | 0.0 | 1.61 Other | | 0.03521 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333600 ave 333600 max 333600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333600 Ave neighs/atom = 166.8 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.855007981661, Press = 0.60250691703424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -8088.2954 -8088.2954 -8164.5757 -8164.5757 295.21267 295.21267 23385.279 23385.279 -1377.0359 -1377.0359 131000 -8089.1187 -8089.1187 -8162.8517 -8162.8517 285.35415 285.35415 23354.65 23354.65 631.17731 631.17731 Loop time of 13.4648 on 1 procs for 1000 steps with 2000 atoms Performance: 6.417 ns/day, 3.740 hours/ns, 74.267 timesteps/s 48.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.132 | 13.132 | 13.132 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099837 | 0.099837 | 0.099837 | 0.0 | 0.74 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 0.18794 | 0.18794 | 0.18794 | 0.0 | 1.40 Other | | 0.04499 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333778 ave 333778 max 333778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333778 Ave neighs/atom = 166.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.846471616486, Press = 0.414342902580539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -8089.1187 -8089.1187 -8162.8517 -8162.8517 285.35415 285.35415 23354.65 23354.65 631.17731 631.17731 132000 -8089.0003 -8089.0003 -8164.8926 -8164.8926 293.71113 293.71113 23354.628 23354.628 346.8028 346.8028 Loop time of 13.2136 on 1 procs for 1000 steps with 2000 atoms Performance: 6.539 ns/day, 3.670 hours/ns, 75.679 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.925 | 12.925 | 12.925 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11934 | 0.11934 | 0.11934 | 0.0 | 0.90 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13396 | 0.13396 | 0.13396 | 0.0 | 1.01 Other | | 0.03509 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843304747183, Press = 0.0431120640876969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -8089.0003 -8089.0003 -8164.8926 -8164.8926 293.71113 293.71113 23354.628 23354.628 346.8028 346.8028 133000 -8087.2739 -8087.2739 -8163.5469 -8163.5469 295.18409 295.18409 23362.091 23362.091 203.58263 203.58263 Loop time of 13.3426 on 1 procs for 1000 steps with 2000 atoms Performance: 6.476 ns/day, 3.706 hours/ns, 74.948 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.072 | 13.072 | 13.072 | 0.0 | 97.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059966 | 0.059966 | 0.059966 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19576 | 0.19576 | 0.19576 | 0.0 | 1.47 Other | | 0.01501 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333902 ave 333902 max 333902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333902 Ave neighs/atom = 166.951 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.869032199397, Press = -0.160825639425383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -8087.2739 -8087.2739 -8163.5469 -8163.5469 295.18409 295.18409 23362.091 23362.091 203.58263 203.58263 134000 -8087.384 -8087.384 -8164.7372 -8164.7372 299.36491 299.36491 23371.775 23371.775 -258.0196 -258.0196 Loop time of 13.8392 on 1 procs for 1000 steps with 2000 atoms Performance: 6.243 ns/day, 3.844 hours/ns, 72.258 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.521 | 13.521 | 13.521 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082956 | 0.082956 | 0.082956 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1995 | 0.1995 | 0.1995 | 0.0 | 1.44 Other | | 0.03599 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333820 ave 333820 max 333820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333820 Ave neighs/atom = 166.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.868475283606, Press = -0.203058983244899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -8087.384 -8087.384 -8164.7372 -8164.7372 299.36491 299.36491 23371.775 23371.775 -258.0196 -258.0196 135000 -8091.9838 -8091.9838 -8165.829 -8165.829 285.78881 285.78881 23372.609 23372.609 -837.02898 -837.02898 Loop time of 13.3518 on 1 procs for 1000 steps with 2000 atoms Performance: 6.471 ns/day, 3.709 hours/ns, 74.896 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.02 | 13.02 | 13.02 | 0.0 | 97.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040291 | 0.040291 | 0.040291 | 0.0 | 0.30 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.25625 | 0.25625 | 0.25625 | 0.0 | 1.92 Other | | 0.03539 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333994 ave 333994 max 333994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333994 Ave neighs/atom = 166.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.855958906963, Press = -0.065113678993094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -8091.9838 -8091.9838 -8165.829 -8165.829 285.78881 285.78881 23372.609 23372.609 -837.02898 -837.02898 136000 -8089.093 -8089.093 -8165.9665 -8165.9665 297.50837 297.50837 23359.687 23359.687 108.76592 108.76592 Loop time of 13.3332 on 1 procs for 1000 steps with 2000 atoms Performance: 6.480 ns/day, 3.704 hours/ns, 75.001 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.023 | 13.023 | 13.023 | 0.0 | 97.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10019 | 0.10019 | 0.10019 | 0.0 | 0.75 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17458 | 0.17458 | 0.17458 | 0.0 | 1.31 Other | | 0.03546 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333924 ave 333924 max 333924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333924 Ave neighs/atom = 166.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.835940266507, Press = -0.109181563974858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -8089.093 -8089.093 -8165.9665 -8165.9665 297.50837 297.50837 23359.687 23359.687 108.76592 108.76592 137000 -8090.6031 -8090.6031 -8166.1701 -8166.1701 292.45198 292.45198 23334.73 23334.73 2076.9488 2076.9488 Loop time of 13.4019 on 1 procs for 1000 steps with 2000 atoms Performance: 6.447 ns/day, 3.723 hours/ns, 74.616 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.105 | 13.105 | 13.105 | 0.0 | 97.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040366 | 0.040366 | 0.040366 | 0.0 | 0.30 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.24073 | 0.24073 | 0.24073 | 0.0 | 1.80 Other | | 0.01538 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333994 ave 333994 max 333994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333994 Ave neighs/atom = 166.997 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.838449943011, Press = -0.117924413312146 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -8090.6031 -8090.6031 -8166.1701 -8166.1701 292.45198 292.45198 23334.73 23334.73 2076.9488 2076.9488 138000 -8085.6588 -8085.6588 -8163.5807 -8163.5807 301.56581 301.56581 23328.399 23328.399 2803.1755 2803.1755 Loop time of 13.2565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.518 ns/day, 3.682 hours/ns, 75.435 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.985 | 12.985 | 12.985 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060313 | 0.060313 | 0.060313 | 0.0 | 0.45 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19498 | 0.19498 | 0.19498 | 0.0 | 1.47 Other | | 0.01602 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334134 ave 334134 max 334134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334134 Ave neighs/atom = 167.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.844003438922, Press = -0.111584525447495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -8085.6588 -8085.6588 -8163.5807 -8163.5807 301.56581 301.56581 23328.399 23328.399 2803.1755 2803.1755 139000 -8088.856 -8088.856 -8164.4791 -8164.4791 292.66933 292.66933 23315.605 23315.605 2817.0981 2817.0981 Loop time of 13.3185 on 1 procs for 1000 steps with 2000 atoms Performance: 6.487 ns/day, 3.700 hours/ns, 75.083 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.01 | 13.01 | 13.01 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05978 | 0.05978 | 0.05978 | 0.0 | 0.45 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 0.21409 | 0.21409 | 0.21409 | 0.0 | 1.61 Other | | 0.03467 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334000 ave 334000 max 334000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334000 Ave neighs/atom = 167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.863513071517, Press = -0.541707263310485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -8088.856 -8088.856 -8164.4791 -8164.4791 292.66933 292.66933 23315.605 23315.605 2817.0981 2817.0981 140000 -8087.8553 -8087.8553 -8164.0182 -8164.0182 294.75808 294.75808 23357.333 23357.333 605.0352 605.0352 Loop time of 13.1998 on 1 procs for 1000 steps with 2000 atoms Performance: 6.546 ns/day, 3.667 hours/ns, 75.759 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.894 | 12.894 | 12.894 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059881 | 0.059881 | 0.059881 | 0.0 | 0.45 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21632 | 0.21632 | 0.21632 | 0.0 | 1.64 Other | | 0.02978 | | | 0.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334060 ave 334060 max 334060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334060 Ave neighs/atom = 167.03 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.86254764883, Press = -0.470806492847607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -8087.8553 -8087.8553 -8164.0182 -8164.0182 294.75808 294.75808 23357.333 23357.333 605.0352 605.0352 141000 -8087.654 -8087.654 -8163.1833 -8163.1833 292.30621 292.30621 23360.681 23360.681 344.28951 344.28951 Loop time of 13.3591 on 1 procs for 1000 steps with 2000 atoms Performance: 6.467 ns/day, 3.711 hours/ns, 74.855 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.129 | 13.129 | 13.129 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080239 | 0.080239 | 0.080239 | 0.0 | 0.60 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.13494 | 0.13494 | 0.13494 | 0.0 | 1.01 Other | | 0.01524 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333928 ave 333928 max 333928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333928 Ave neighs/atom = 166.964 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.861113604701, Press = -0.461283526741123 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -8087.654 -8087.654 -8163.1833 -8163.1833 292.30621 292.30621 23360.681 23360.681 344.28951 344.28951 142000 -8091.8214 -8091.8214 -8165.8395 -8165.8395 286.45769 286.45769 23369.976 23369.976 -412.52247 -412.52247 Loop time of 12.8066 on 1 procs for 1000 steps with 2000 atoms Performance: 6.747 ns/day, 3.557 hours/ns, 78.085 timesteps/s 51.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.608 | 12.608 | 12.608 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059568 | 0.059568 | 0.059568 | 0.0 | 0.47 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12435 | 0.12435 | 0.12435 | 0.0 | 0.97 Other | | 0.01485 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333652 ave 333652 max 333652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333652 Ave neighs/atom = 166.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.853556007681, Press = -0.430160312873167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -8091.8214 -8091.8214 -8165.8395 -8165.8395 286.45769 286.45769 23369.976 23369.976 -412.52247 -412.52247 143000 -8087.175 -8087.175 -8163.2572 -8163.2572 294.44592 294.44592 23380.096 23380.096 -877.3934 -877.3934 Loop time of 12.1328 on 1 procs for 1000 steps with 2000 atoms Performance: 7.121 ns/day, 3.370 hours/ns, 82.421 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.821 | 11.821 | 11.821 | 0.0 | 97.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059732 | 0.059732 | 0.059732 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.19615 | 0.19615 | 0.19615 | 0.0 | 1.62 Other | | 0.05577 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334116 ave 334116 max 334116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334116 Ave neighs/atom = 167.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.850624803058, Press = -0.428522802918151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -8087.175 -8087.175 -8163.2572 -8163.2572 294.44592 294.44592 23380.096 23380.096 -877.3934 -877.3934 144000 -8092.4167 -8092.4167 -8166.6738 -8166.6738 287.38269 287.38269 23385.678 23385.678 -1788.8195 -1788.8195 Loop time of 12.7273 on 1 procs for 1000 steps with 2000 atoms Performance: 6.789 ns/day, 3.535 hours/ns, 78.571 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.414 | 12.414 | 12.414 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05892 | 0.05892 | 0.05892 | 0.0 | 0.46 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.21961 | 0.21961 | 0.21961 | 0.0 | 1.73 Other | | 0.03493 | | | 0.27 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333616 ave 333616 max 333616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333616 Ave neighs/atom = 166.808 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843246935517, Press = -0.541721028722799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -8092.4167 -8092.4167 -8166.6738 -8166.6738 287.38269 287.38269 23385.678 23385.678 -1788.8195 -1788.8195 145000 -8089.0346 -8089.0346 -8165.1305 -8165.1305 294.49913 294.49913 23410.352 23410.352 -3200.3216 -3200.3216 Loop time of 11.8339 on 1 procs for 1000 steps with 2000 atoms Performance: 7.301 ns/day, 3.287 hours/ns, 84.503 timesteps/s 56.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.563 | 11.563 | 11.563 | 0.0 | 97.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099569 | 0.099569 | 0.099569 | 0.0 | 0.84 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13542 | 0.13542 | 0.13542 | 0.0 | 1.14 Other | | 0.0354 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333882 ave 333882 max 333882 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333882 Ave neighs/atom = 166.941 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823967148159, Press = -0.216999598143616 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -8089.0346 -8089.0346 -8165.1305 -8165.1305 294.49913 294.49913 23410.352 23410.352 -3200.3216 -3200.3216 146000 -8090.716 -8090.716 -8164.0588 -8164.0588 283.84449 283.84449 23382.605 23382.605 -1215.1997 -1215.1997 Loop time of 10.5353 on 1 procs for 1000 steps with 2000 atoms Performance: 8.201 ns/day, 2.926 hours/ns, 94.919 timesteps/s 62.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.287 | 10.287 | 10.287 | 0.0 | 97.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058804 | 0.058804 | 0.058804 | 0.0 | 0.56 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15456 | 0.15456 | 0.15456 | 0.0 | 1.47 Other | | 0.03484 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333540 ave 333540 max 333540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333540 Ave neighs/atom = 166.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.823658294544, Press = 0.116334055262137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -8090.716 -8090.716 -8164.0588 -8164.0588 283.84449 283.84449 23382.605 23382.605 -1215.1997 -1215.1997 147000 -8086.4422 -8086.4422 -8162.3625 -8162.3625 293.81956 293.81956 23361.585 23361.585 263.75399 263.75399 Loop time of 11.4681 on 1 procs for 1000 steps with 2000 atoms Performance: 7.534 ns/day, 3.186 hours/ns, 87.198 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.218 | 11.218 | 11.218 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058955 | 0.058955 | 0.058955 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13606 | 0.13606 | 0.13606 | 0.0 | 1.19 Other | | 0.05491 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333762 ave 333762 max 333762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333762 Ave neighs/atom = 166.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.813333255803, Press = 0.0519614841887293 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -8086.4422 -8086.4422 -8162.3625 -8162.3625 293.81956 293.81956 23361.585 23361.585 263.75399 263.75399 148000 -8089.4291 -8089.4291 -8164.929 -8164.929 292.19221 292.19221 23353.461 23353.461 793.79911 793.79911 Loop time of 11.2401 on 1 procs for 1000 steps with 2000 atoms Performance: 7.687 ns/day, 3.122 hours/ns, 88.967 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.071 | 11.071 | 11.071 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039662 | 0.039662 | 0.039662 | 0.0 | 0.35 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.11478 | 0.11478 | 0.11478 | 0.0 | 1.02 Other | | 0.01507 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333778 ave 333778 max 333778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333778 Ave neighs/atom = 166.889 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.809925844053, Press = -0.305648284743356 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -8089.4291 -8089.4291 -8164.929 -8164.929 292.19221 292.19221 23353.461 23353.461 793.79911 793.79911 149000 -8088.9299 -8088.9299 -8164.8189 -8164.8189 293.69831 293.69831 23344.363 23344.363 1389.6361 1389.6361 Loop time of 10.324 on 1 procs for 1000 steps with 2000 atoms Performance: 8.369 ns/day, 2.868 hours/ns, 96.861 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.075 | 10.075 | 10.075 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07934 | 0.07934 | 0.07934 | 0.0 | 0.77 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1349 | 0.1349 | 0.1349 | 0.0 | 1.31 Other | | 0.03486 | | | 0.34 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333762 ave 333762 max 333762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333762 Ave neighs/atom = 166.881 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.814900632806, Press = -0.32761953837824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -8088.9299 -8088.9299 -8164.8189 -8164.8189 293.69831 293.69831 23344.363 23344.363 1389.6361 1389.6361 150000 -8092.0106 -8092.0106 -8166.0542 -8166.0542 286.55662 286.55662 23347.68 23347.68 829.84012 829.84012 Loop time of 10.4448 on 1 procs for 1000 steps with 2000 atoms Performance: 8.272 ns/day, 2.901 hours/ns, 95.742 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.257 | 10.257 | 10.257 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079107 | 0.079107 | 0.079107 | 0.0 | 0.76 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.093899 | 0.093899 | 0.093899 | 0.0 | 0.90 Other | | 0.01474 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333990 ave 333990 max 333990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333990 Ave neighs/atom = 166.995 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.798999387614, Press = -0.254012094068185 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -8092.0106 -8092.0106 -8166.0542 -8166.0542 286.55662 286.55662 23347.68 23347.68 829.84012 829.84012 151000 -8090.0104 -8090.0104 -8164.9245 -8164.9245 289.92556 289.92556 23352.276 23352.276 960.9825 960.9825 Loop time of 9.60194 on 1 procs for 1000 steps with 2000 atoms Performance: 8.998 ns/day, 2.667 hours/ns, 104.146 timesteps/s 69.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3101 | 9.3101 | 9.3101 | 0.0 | 96.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12056 | 0.12056 | 0.12056 | 0.0 | 1.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15542 | 0.15542 | 0.15542 | 0.0 | 1.62 Other | | 0.01584 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334000 ave 334000 max 334000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334000 Ave neighs/atom = 167 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.801820382565, Press = -0.447062786025787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -8090.0104 -8090.0104 -8164.9245 -8164.9245 289.92556 289.92556 23352.276 23352.276 960.9825 960.9825 152000 -8090.5064 -8090.5064 -8165.8021 -8165.8021 291.40201 291.40201 23347.196 23347.196 1081.0012 1081.0012 Loop time of 10.998 on 1 procs for 1000 steps with 2000 atoms Performance: 7.856 ns/day, 3.055 hours/ns, 90.926 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.729 | 10.729 | 10.729 | 0.0 | 97.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03915 | 0.03915 | 0.03915 | 0.0 | 0.36 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.21484 | 0.21484 | 0.21484 | 0.0 | 1.95 Other | | 0.01509 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333986 ave 333986 max 333986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333986 Ave neighs/atom = 166.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.806191751035, Press = -0.591697315265705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -8090.5064 -8090.5064 -8165.8021 -8165.8021 291.40201 291.40201 23347.196 23347.196 1081.0012 1081.0012 153000 -8087.0187 -8087.0187 -8162.9004 -8162.9004 293.67004 293.67004 23367.35 23367.35 218.70438 218.70438 Loop time of 11.458 on 1 procs for 1000 steps with 2000 atoms Performance: 7.541 ns/day, 3.183 hours/ns, 87.275 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.249 | 11.249 | 11.249 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059379 | 0.059379 | 0.059379 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.11443 | 0.11443 | 0.11443 | 0.0 | 1.00 Other | | 0.03493 | | | 0.30 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333926 ave 333926 max 333926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333926 Ave neighs/atom = 166.963 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.827311671909, Press = -0.882537065006433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -8087.0187 -8087.0187 -8162.9004 -8162.9004 293.67004 293.67004 23367.35 23367.35 218.70438 218.70438 154000 -8088.1132 -8088.1132 -8165.2203 -8165.2203 298.41252 298.41252 23398.438 23398.438 -2188.3739 -2188.3739 Loop time of 9.79855 on 1 procs for 1000 steps with 2000 atoms Performance: 8.818 ns/day, 2.722 hours/ns, 102.056 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6079 | 9.6079 | 9.6079 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059277 | 0.059277 | 0.059277 | 0.0 | 0.60 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.11659 | 0.11659 | 0.11659 | 0.0 | 1.19 Other | | 0.01473 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333652 ave 333652 max 333652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333652 Ave neighs/atom = 166.826 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.83710742864, Press = -0.789354058027769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -8088.1132 -8088.1132 -8165.2203 -8165.2203 298.41252 298.41252 23398.438 23398.438 -2188.3739 -2188.3739 155000 -8090.0555 -8090.0555 -8164.4822 -8164.4822 288.03867 288.03867 23395.231 23395.231 -2061.5229 -2061.5229 Loop time of 9.08123 on 1 procs for 1000 steps with 2000 atoms Performance: 9.514 ns/day, 2.523 hours/ns, 110.117 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9123 | 8.9123 | 8.9123 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038897 | 0.038897 | 0.038897 | 0.0 | 0.43 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.11506 | 0.11506 | 0.11506 | 0.0 | 1.27 Other | | 0.01493 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333718 ave 333718 max 333718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333718 Ave neighs/atom = 166.859 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.856966263418, Press = -0.464320202819826 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -8090.0555 -8090.0555 -8164.4822 -8164.4822 288.03867 288.03867 23395.231 23395.231 -2061.5229 -2061.5229 156000 -8087.6095 -8087.6095 -8163.8167 -8163.8167 294.92975 294.92975 23377.021 23377.021 -589.77543 -589.77543 Loop time of 9.08556 on 1 procs for 1000 steps with 2000 atoms Performance: 9.510 ns/day, 2.524 hours/ns, 110.065 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.8577 | 8.8577 | 8.8577 | 0.0 | 97.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078992 | 0.078992 | 0.078992 | 0.0 | 0.87 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13415 | 0.13415 | 0.13415 | 0.0 | 1.48 Other | | 0.01471 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333540 ave 333540 max 333540 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333540 Ave neighs/atom = 166.77 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.857756230352, Press = -0.213382028607112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -8087.6095 -8087.6095 -8163.8167 -8163.8167 294.92975 294.92975 23377.021 23377.021 -589.77543 -589.77543 157000 -8089.7483 -8089.7483 -8165.7637 -8165.7637 294.18768 294.18768 23367.26 23367.26 -96.150064 -96.150064 Loop time of 9.2023 on 1 procs for 1000 steps with 2000 atoms Performance: 9.389 ns/day, 2.556 hours/ns, 108.668 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.0129 | 9.0129 | 9.0129 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039123 | 0.039123 | 0.039123 | 0.0 | 0.43 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.13536 | 0.13536 | 0.13536 | 0.0 | 1.47 Other | | 0.01489 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333766 ave 333766 max 333766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333766 Ave neighs/atom = 166.883 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.841779060883, Press = -0.0512249620001093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -8089.7483 -8089.7483 -8165.7637 -8165.7637 294.18768 294.18768 23367.26 23367.26 -96.150064 -96.150064 158000 -8087.9766 -8087.9766 -8163.6949 -8163.6949 293.03738 293.03738 23379.234 23379.234 -782.76695 -782.76695 Loop time of 8.13949 on 1 procs for 1000 steps with 2000 atoms Performance: 10.615 ns/day, 2.261 hours/ns, 122.858 timesteps/s 81.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.9721 | 7.9721 | 7.9721 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039541 | 0.039541 | 0.039541 | 0.0 | 0.49 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.11289 | 0.11289 | 0.11289 | 0.0 | 1.39 Other | | 0.01488 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333874 ave 333874 max 333874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333874 Ave neighs/atom = 166.937 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.843553900736, Press = 0.113837749903098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -8087.9766 -8087.9766 -8163.6949 -8163.6949 293.03738 293.03738 23379.234 23379.234 -782.76695 -782.76695 159000 -8086.1848 -8086.1848 -8164.4137 -8164.4137 302.7543 302.7543 23331.291 23331.291 2442.2629 2442.2629 Loop time of 9.67921 on 1 procs for 1000 steps with 2000 atoms Performance: 8.926 ns/day, 2.689 hours/ns, 103.314 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.51 | 9.51 | 9.51 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039512 | 0.039512 | 0.039512 | 0.0 | 0.41 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.11478 | 0.11478 | 0.11478 | 0.0 | 1.19 Other | | 0.01492 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333546 ave 333546 max 333546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333546 Ave neighs/atom = 166.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.850671168365, Press = 0.609838877567224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -8086.1848 -8086.1848 -8164.4137 -8164.4137 302.7543 302.7543 23331.291 23331.291 2442.2629 2442.2629 160000 -8088.3021 -8088.3021 -8166.0549 -8166.0549 300.91167 300.91167 23330.853 23330.853 2167.0952 2167.0952 Loop time of 9.17001 on 1 procs for 1000 steps with 2000 atoms Performance: 9.422 ns/day, 2.547 hours/ns, 109.051 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.9823 | 8.9823 | 8.9823 | 0.0 | 97.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05882 | 0.05882 | 0.05882 | 0.0 | 0.64 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.094163 | 0.094163 | 0.094163 | 0.0 | 1.03 Other | | 0.03473 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333854 ave 333854 max 333854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333854 Ave neighs/atom = 166.927 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.871744540343, Press = -0.10317189063593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -8088.3021 -8088.3021 -8166.0549 -8166.0549 300.91167 300.91167 23330.853 23330.853 2167.0952 2167.0952 161000 -8089.3814 -8089.3814 -8163.9992 -8163.9992 288.77829 288.77829 23342.005 23342.005 1433.7379 1433.7379 Loop time of 10.5549 on 1 procs for 1000 steps with 2000 atoms Performance: 8.186 ns/day, 2.932 hours/ns, 94.743 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.243 | 10.243 | 10.243 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079912 | 0.079912 | 0.079912 | 0.0 | 0.76 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2166 | 0.2166 | 0.2166 | 0.0 | 2.05 Other | | 0.0156 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334084 ave 334084 max 334084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334084 Ave neighs/atom = 167.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.872146882748, Press = -0.230099263897232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -8089.3814 -8089.3814 -8163.9992 -8163.9992 288.77829 288.77829 23342.005 23342.005 1433.7379 1433.7379 162000 -8090.3891 -8090.3891 -8165.3716 -8165.3716 290.1904 290.1904 23353.621 23353.621 796.53554 796.53554 Loop time of 9.73671 on 1 procs for 1000 steps with 2000 atoms Performance: 8.874 ns/day, 2.705 hours/ns, 102.704 timesteps/s 68.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5658 | 9.5658 | 9.5658 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060258 | 0.060258 | 0.060258 | 0.0 | 0.62 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.095675 | 0.095675 | 0.095675 | 0.0 | 0.98 Other | | 0.01492 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333840 ave 333840 max 333840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333840 Ave neighs/atom = 166.92 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.881956776779, Press = -0.382048944178545 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -8090.3891 -8090.3891 -8165.3716 -8165.3716 290.1904 290.1904 23353.621 23353.621 796.53554 796.53554 163000 -8086.8851 -8086.8851 -8164.9733 -8164.9733 302.20942 302.20942 23363.629 23363.629 146.78723 146.78723 Loop time of 9.01002 on 1 procs for 1000 steps with 2000 atoms Performance: 9.589 ns/day, 2.503 hours/ns, 110.988 timesteps/s 73.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7291 | 8.7291 | 8.7291 | 0.0 | 96.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078974 | 0.078974 | 0.078974 | 0.0 | 0.88 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.18635 | 0.18635 | 0.18635 | 0.0 | 2.07 Other | | 0.0156 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333828 ave 333828 max 333828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333828 Ave neighs/atom = 166.914 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.894880735943, Press = -0.351449733646869 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -8086.8851 -8086.8851 -8164.9733 -8164.9733 302.20942 302.20942 23363.629 23363.629 146.78723 146.78723 164000 -8090.6485 -8090.6485 -8165.1807 -8165.1807 288.4475 288.4475 23366.84 23366.84 -221.3658 -221.3658 Loop time of 9.92706 on 1 procs for 1000 steps with 2000 atoms Performance: 8.703 ns/day, 2.758 hours/ns, 100.735 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5776 | 9.5776 | 9.5776 | 0.0 | 96.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099698 | 0.099698 | 0.099698 | 0.0 | 1.00 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.23483 | 0.23483 | 0.23483 | 0.0 | 2.37 Other | | 0.01488 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333846 ave 333846 max 333846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333846 Ave neighs/atom = 166.923 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.891303527685, Press = -0.262278315071844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -8090.6485 -8090.6485 -8165.1807 -8165.1807 288.4475 288.4475 23366.84 23366.84 -221.3658 -221.3658 165000 -8087.1128 -8087.1128 -8163.3578 -8163.3578 295.07606 295.07606 23384.507 23384.507 -960.44607 -960.44607 Loop time of 8.89635 on 1 procs for 1000 steps with 2000 atoms Performance: 9.712 ns/day, 2.471 hours/ns, 112.406 timesteps/s 74.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6819 | 8.6819 | 8.6819 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039351 | 0.039351 | 0.039351 | 0.0 | 0.44 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.13998 | 0.13998 | 0.13998 | 0.0 | 1.57 Other | | 0.03507 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333800 ave 333800 max 333800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333800 Ave neighs/atom = 166.9 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.881614127436, Press = -0.331490733106268 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -8087.1128 -8087.1128 -8163.3578 -8163.3578 295.07606 295.07606 23384.507 23384.507 -960.44607 -960.44607 166000 -8091.4517 -8091.4517 -8165.6835 -8165.6835 287.28466 287.28466 23379.408 23379.408 -944.93852 -944.93852 Loop time of 7.71345 on 1 procs for 1000 steps with 2000 atoms Performance: 11.201 ns/day, 2.143 hours/ns, 129.644 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5636 | 7.5636 | 7.5636 | 0.0 | 98.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040088 | 0.040088 | 0.040088 | 0.0 | 0.52 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.094969 | 0.094969 | 0.094969 | 0.0 | 1.23 Other | | 0.0148 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333660 ave 333660 max 333660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333660 Ave neighs/atom = 166.83 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.887260959747, Press = -0.0677068040009842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -8091.4517 -8091.4517 -8165.6835 -8165.6835 287.28466 287.28466 23379.408 23379.408 -944.93852 -944.93852 167000 -8087.1022 -8087.1022 -8163.1463 -8163.1463 294.29868 294.29868 23366.269 23366.269 212.28531 212.28531 Loop time of 9.39293 on 1 procs for 1000 steps with 2000 atoms Performance: 9.198 ns/day, 2.609 hours/ns, 106.463 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.2126 | 9.2126 | 9.2126 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040931 | 0.040931 | 0.040931 | 0.0 | 0.44 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12356 | 0.12356 | 0.12356 | 0.0 | 1.32 Other | | 0.01585 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333980 ave 333980 max 333980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333980 Ave neighs/atom = 166.99 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.872188345231, Press = 0.152523469139126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -8087.1022 -8087.1022 -8163.1463 -8163.1463 294.29868 294.29868 23366.269 23366.269 212.28531 212.28531 168000 -8089.4794 -8089.4794 -8164.9769 -8164.9769 292.18323 292.18323 23330.436 23330.436 2510.7027 2510.7027 Loop time of 8.67341 on 1 procs for 1000 steps with 2000 atoms Performance: 9.961 ns/day, 2.409 hours/ns, 115.295 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.4661 | 8.4661 | 8.4661 | 0.0 | 97.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061656 | 0.061656 | 0.061656 | 0.0 | 0.71 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.12953 | 0.12953 | 0.12953 | 0.0 | 1.49 Other | | 0.01606 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333760 ave 333760 max 333760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333760 Ave neighs/atom = 166.88 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.875635955841, Press = 0.0645342022231283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -8089.4794 -8089.4794 -8164.9769 -8164.9769 292.18323 292.18323 23330.436 23330.436 2510.7027 2510.7027 169000 -8087.9901 -8087.9901 -8162.8537 -8162.8537 289.7298 289.7298 23337.426 23337.426 1902.1585 1902.1585 Loop time of 9.61971 on 1 procs for 1000 steps with 2000 atoms Performance: 8.982 ns/day, 2.672 hours/ns, 103.953 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4038 | 9.4038 | 9.4038 | 0.0 | 97.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062182 | 0.062182 | 0.062182 | 0.0 | 0.65 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11796 | 0.11796 | 0.11796 | 0.0 | 1.23 Other | | 0.03573 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334138 ave 334138 max 334138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334138 Ave neighs/atom = 167.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.894659199512, Press = -0.235817075988266 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -8087.9901 -8087.9901 -8162.8537 -8162.8537 289.7298 289.7298 23337.426 23337.426 1902.1585 1902.1585 170000 -8088.9334 -8088.9334 -8165.2078 -8165.2078 295.18961 295.18961 23365.78 23365.78 56.122746 56.122746 Loop time of 9.54611 on 1 procs for 1000 steps with 2000 atoms Performance: 9.051 ns/day, 2.652 hours/ns, 104.755 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.3748 | 9.3748 | 9.3748 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039949 | 0.039949 | 0.039949 | 0.0 | 0.42 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.096362 | 0.096362 | 0.096362 | 0.0 | 1.01 Other | | 0.03494 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333864 ave 333864 max 333864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333864 Ave neighs/atom = 166.932 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.901986662366, Press = -0.325556159385987 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -8088.9334 -8088.9334 -8165.2078 -8165.2078 295.18961 295.18961 23365.78 23365.78 56.122746 56.122746 171000 -8090.6894 -8090.6894 -8165.4988 -8165.4988 289.52006 289.52006 23369.763 23369.763 -398.46447 -398.46447 Loop time of 8.6883 on 1 procs for 1000 steps with 2000 atoms Performance: 9.944 ns/day, 2.413 hours/ns, 115.097 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.5324 | 8.5324 | 8.5324 | 0.0 | 98.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040834 | 0.040834 | 0.040834 | 0.0 | 0.47 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.098674 | 0.098674 | 0.098674 | 0.0 | 1.14 Other | | 0.01638 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334046 ave 334046 max 334046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334046 Ave neighs/atom = 167.023 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.918591465394, Press = -0.347570913656679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -8090.6894 -8090.6894 -8165.4988 -8165.4988 289.52006 289.52006 23369.763 23369.763 -398.46447 -398.46447 172000 -8087.3026 -8087.3026 -8162.8999 -8162.8999 292.56945 292.56945 23377.219 23377.219 -800.88218 -800.88218 Loop time of 8.57394 on 1 procs for 1000 steps with 2000 atoms Performance: 10.077 ns/day, 2.382 hours/ns, 116.632 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.373 | 8.373 | 8.373 | 0.0 | 97.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041037 | 0.041037 | 0.041037 | 0.0 | 0.48 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14499 | 0.14499 | 0.14499 | 0.0 | 1.69 Other | | 0.0149 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333852 ave 333852 max 333852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333852 Ave neighs/atom = 166.926 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919954536775, Press = -0.381047483726015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -8087.3026 -8087.3026 -8162.8999 -8162.8999 292.56945 292.56945 23377.219 23377.219 -800.88218 -800.88218 173000 -8090.5157 -8090.5157 -8166.5157 -8166.5157 294.12775 294.12775 23371.54 23371.54 -735.00204 -735.00204 Loop time of 8.93575 on 1 procs for 1000 steps with 2000 atoms Performance: 9.669 ns/day, 2.482 hours/ns, 111.910 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.7202 | 8.7202 | 8.7202 | 0.0 | 97.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061633 | 0.061633 | 0.061633 | 0.0 | 0.69 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13795 | 0.13795 | 0.13795 | 0.0 | 1.54 Other | | 0.01589 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333640 ave 333640 max 333640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333640 Ave neighs/atom = 166.82 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.924475273314, Press = -0.225592419508742 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -8090.5157 -8090.5157 -8166.5157 -8166.5157 294.12775 294.12775 23371.54 23371.54 -735.00204 -735.00204 174000 -8093.1139 -8093.1139 -8168.4084 -8168.4084 291.39757 291.39757 23371.892 23371.892 -986.1536 -986.1536 Loop time of 8.35934 on 1 procs for 1000 steps with 2000 atoms Performance: 10.336 ns/day, 2.322 hours/ns, 119.627 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1671 | 8.1671 | 8.1671 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080007 | 0.080007 | 0.080007 | 0.0 | 0.96 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.096865 | 0.096865 | 0.096865 | 0.0 | 1.16 Other | | 0.01533 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333924 ave 333924 max 333924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333924 Ave neighs/atom = 166.962 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.919562347415, Press = -0.456955519945061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -8093.1139 -8093.1139 -8168.4084 -8168.4084 291.39757 291.39757 23371.892 23371.892 -986.1536 -986.1536 175000 -8088.4063 -8088.4063 -8164.5997 -8164.5997 294.87619 294.87619 23387.479 23387.479 -1449.6023 -1449.6023 Loop time of 7.03522 on 1 procs for 1000 steps with 2000 atoms Performance: 12.281 ns/day, 1.954 hours/ns, 142.142 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.881 | 6.881 | 6.881 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041243 | 0.041243 | 0.041243 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.097289 | 0.097289 | 0.097289 | 0.0 | 1.38 Other | | 0.01565 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334012 ave 334012 max 334012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334012 Ave neighs/atom = 167.006 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.912924253415, Press = -0.393222546206686 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -8088.4063 -8088.4063 -8164.5997 -8164.5997 294.87619 294.87619 23387.479 23387.479 -1449.6023 -1449.6023 176000 -8085.4154 -8085.4154 -8163.8559 -8163.8559 303.57273 303.57273 23411.351 23411.351 -2956.8148 -2956.8148 Loop time of 10.8762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.944 ns/day, 3.021 hours/ns, 91.944 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.628 | 10.628 | 10.628 | 0.0 | 97.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038447 | 0.038447 | 0.038447 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1746 | 0.1746 | 0.1746 | 0.0 | 1.61 Other | | 0.03497 | | | 0.32 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333632 ave 333632 max 333632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333632 Ave neighs/atom = 166.816 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.911257797034, Press = -0.161263303902033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -8085.4154 -8085.4154 -8163.8559 -8163.8559 303.57273 303.57273 23411.351 23411.351 -2956.8148 -2956.8148 177000 -8090.188 -8090.188 -8163.5825 -8163.5825 284.04418 284.04418 23391.71 23391.71 -1830.2087 -1830.2087 Loop time of 15.6625 on 1 procs for 1000 steps with 2000 atoms Performance: 5.516 ns/day, 4.351 hours/ns, 63.847 timesteps/s 42.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.158 | 15.158 | 15.158 | 0.0 | 96.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077673 | 0.077673 | 0.077673 | 0.0 | 0.50 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.41225 | 0.41225 | 0.41225 | 0.0 | 2.63 Other | | 0.01418 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333428 ave 333428 max 333428 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333428 Ave neighs/atom = 166.714 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.926665447481, Press = 0.0888334640114344 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -8090.188 -8090.188 -8163.5825 -8163.5825 284.04418 284.04418 23391.71 23391.71 -1830.2087 -1830.2087 178000 -8083.6318 -8083.6318 -8163.9789 -8163.9789 310.9517 310.9517 23370.727 23370.727 119.407 119.407 Loop time of 15.8207 on 1 procs for 1000 steps with 2000 atoms Performance: 5.461 ns/day, 4.395 hours/ns, 63.208 timesteps/s 41.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.461 | 15.461 | 15.461 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077117 | 0.077117 | 0.077117 | 0.0 | 0.49 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.26796 | 0.26796 | 0.26796 | 0.0 | 1.69 Other | | 0.01441 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333416 ave 333416 max 333416 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333416 Ave neighs/atom = 166.708 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.935937352098, Press = 0.113469961403038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -8083.6318 -8083.6318 -8163.9789 -8163.9789 310.9517 310.9517 23370.727 23370.727 119.407 119.407 179000 -8091.3894 -8091.3894 -8166.1004 -8166.1004 289.13946 289.13946 23357.91 23357.91 180.98294 180.98294 Loop time of 15.4102 on 1 procs for 1000 steps with 2000 atoms Performance: 5.607 ns/day, 4.281 hours/ns, 64.892 timesteps/s 42.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.126 | 15.126 | 15.126 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11705 | 0.11705 | 0.11705 | 0.0 | 0.76 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13334 | 0.13334 | 0.13334 | 0.0 | 0.87 Other | | 0.03401 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333772 ave 333772 max 333772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333772 Ave neighs/atom = 166.886 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.943766336769, Press = -0.242092246231206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -8091.3894 -8091.3894 -8166.1004 -8166.1004 289.13946 289.13946 23357.91 23357.91 180.98294 180.98294 180000 -8088.8561 -8088.8561 -8166.2195 -8166.2195 299.40452 299.40452 23364.705 23364.705 -133.32905 -133.32905 Loop time of 16.0119 on 1 procs for 1000 steps with 2000 atoms Performance: 5.396 ns/day, 4.448 hours/ns, 62.454 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.787 | 15.787 | 15.787 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057822 | 0.057822 | 0.057822 | 0.0 | 0.36 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.13251 | 0.13251 | 0.13251 | 0.0 | 0.83 Other | | 0.03411 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333986 ave 333986 max 333986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333986 Ave neighs/atom = 166.993 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.942113831505, Press = -0.316005420536111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -8088.8561 -8088.8561 -8166.2195 -8166.2195 299.40452 299.40452 23364.705 23364.705 -133.32905 -133.32905 181000 -8092.004 -8092.004 -8167.9693 -8167.9693 293.99344 293.99344 23355.329 23355.329 114.56781 114.56781 Loop time of 17.1749 on 1 procs for 1000 steps with 2000 atoms Performance: 5.031 ns/day, 4.771 hours/ns, 58.224 timesteps/s 38.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.839 | 16.839 | 16.839 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11808 | 0.11808 | 0.11808 | 0.0 | 0.69 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.204 | 0.204 | 0.204 | 0.0 | 1.19 Other | | 0.0141 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333808 ave 333808 max 333808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333808 Ave neighs/atom = 166.904 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.927550357273, Press = -0.47937983899207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -8092.004 -8092.004 -8167.9693 -8167.9693 293.99344 293.99344 23355.329 23355.329 114.56781 114.56781 182000 -8089.9032 -8089.9032 -8165.2964 -8165.2964 291.77947 291.77947 23376.216 23376.216 -801.84129 -801.84129 Loop time of 15.8065 on 1 procs for 1000 steps with 2000 atoms Performance: 5.466 ns/day, 4.391 hours/ns, 63.265 timesteps/s 41.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.492 | 15.492 | 15.492 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.68 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.17265 | 0.17265 | 0.17265 | 0.0 | 1.09 Other | | 0.03425 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 334016 ave 334016 max 334016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 334016 Ave neighs/atom = 167.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.932484900073, Press = -0.547421027866007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -8089.9032 -8089.9032 -8165.2964 -8165.2964 291.77947 291.77947 23376.216 23376.216 -801.84129 -801.84129 183000 -8087.0276 -8087.0276 -8164.5762 -8164.5762 300.12119 300.12119 23414.968 23414.968 -3367.8539 -3367.8539 Loop time of 16.2056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.331 ns/day, 4.502 hours/ns, 61.707 timesteps/s 40.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.763 | 15.763 | 15.763 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12014 | 0.12014 | 0.12014 | 0.0 | 0.74 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.26865 | 0.26865 | 0.26865 | 0.0 | 1.66 Other | | 0.05409 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333768 ave 333768 max 333768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333768 Ave neighs/atom = 166.884 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.932880659227, Press = -0.486459748692354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -8087.0276 -8087.0276 -8164.5762 -8164.5762 300.12119 300.12119 23414.968 23414.968 -3367.8539 -3367.8539 184000 -8090.094 -8090.094 -8163.7516 -8163.7516 285.06272 285.06272 23393.349 23393.349 -1897.6991 -1897.6991 Loop time of 16.4687 on 1 procs for 1000 steps with 2000 atoms Performance: 5.246 ns/day, 4.575 hours/ns, 60.721 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.064 | 16.064 | 16.064 | 0.0 | 97.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08874 | 0.08874 | 0.08874 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.2923 | 0.2923 | 0.2923 | 0.0 | 1.77 Other | | 0.02408 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333590 ave 333590 max 333590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333590 Ave neighs/atom = 166.795 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 292.947532715182, Press = -0.116255782579511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -8090.094 -8090.094 -8163.7516 -8163.7516 285.06272 285.06272 23393.349 23393.349 -1897.6991 -1897.6991 185000 -8086.8194 -8086.8194 -8163.7055 -8163.7055 297.55734 297.55734 23379.257 23379.257 -840.91017 -840.91017 Loop time of 16.5982 on 1 procs for 1000 steps with 2000 atoms Performance: 5.205 ns/day, 4.611 hours/ns, 60.248 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.234 | 16.234 | 16.234 | 0.0 | 97.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057924 | 0.057924 | 0.057924 | 0.0 | 0.35 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.25177 | 0.25177 | 0.25177 | 0.0 | 1.52 Other | | 0.05409 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 333588 ave 333588 max 333588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 333588 Ave neighs/atom = 166.794 Neighbor list builds = 0 Dangerous builds = 0 if "${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