# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.165199972689152*${_u_distance} variable latticeconst_converted equal 3.165199972689152*1 lattice bcc ${latticeconst_converted} lattice bcc 3.16519997268915 Lattice spacing in x,y,z = 3.1652 3.1652 3.1652 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (31.652 31.652 31.652) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000300169 secs variable mass_converted equal 183.84*${_u_mass} variable mass_converted equal 183.84*1 # specify which KIM Model to use pair_style kim EAM_MagneticCubic_DerletNguyenDudarev_2007_W__MO_195478838873_002 WARNING: KIM Model does not provide `partialParticleVirial'; virial per atom will be zero (src/KIM/pair_kim.cpp:1089) pair_coeff * * W mass 1 ${mass_converted} mass 1 183.84 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31710.5270189675 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5270189675/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5270189675/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31710.5270189675/(1*1*${_u_distance}) variable V0_metal equal 31710.5270189675/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31710.5270189675*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31710.5270189675 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.2689 ghost atom cutoff = 6.2689 binsize = 3.13445, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.2689 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -17734.588 -17734.588 -17800 -17800 253.15 253.15 31710.527 31710.527 2203.2714 2203.2714 1000 -17674.675 -17674.675 -17736.894 -17736.894 240.7945 240.7945 31706.3 31706.3 1935.1463 1935.1463 Loop time of 7.32469 on 1 procs for 1000 steps with 2000 atoms Performance: 11.796 ns/day, 2.035 hours/ns, 136.525 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9517 | 6.9517 | 6.9517 | 0.0 | 94.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059643 | 0.059643 | 0.059643 | 0.0 | 0.81 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.26239 | 0.26239 | 0.26239 | 0.0 | 3.58 Other | | 0.0509 | | | 0.69 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941 ave 2941 max 2941 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 116000 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -17674.675 -17674.675 -17736.894 -17736.894 240.7945 240.7945 31706.3 31706.3 1935.1463 1935.1463 2000 -17670.265 -17670.265 -17739.073 -17739.073 266.2954 266.2954 31744.08 31744.08 -2155.8625 -2155.8625 Loop time of 8.57161 on 1 procs for 1000 steps with 2000 atoms Performance: 10.080 ns/day, 2.381 hours/ns, 116.664 timesteps/s 35.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.3155 | 8.3155 | 8.3155 | 0.0 | 97.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080124 | 0.080124 | 0.080124 | 0.0 | 0.93 Output | 7.4863e-05 | 7.4863e-05 | 7.4863e-05 | 0.0 | 0.00 Modify | 0.16494 | 0.16494 | 0.16494 | 0.0 | 1.92 Other | | 0.01097 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117350 ave 117350 max 117350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117350 Ave neighs/atom = 58.675 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -17670.265 -17670.265 -17739.073 -17739.073 266.2954 266.2954 31744.08 31744.08 -2155.8625 -2155.8625 3000 -17674.463 -17674.463 -17738.811 -17738.811 249.03232 249.03232 31709.275 31709.275 2324.8498 2324.8498 Loop time of 7.66591 on 1 procs for 1000 steps with 2000 atoms Performance: 11.271 ns/day, 2.129 hours/ns, 130.448 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2959 | 7.2959 | 7.2959 | 0.0 | 95.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10069 | 0.10069 | 0.10069 | 0.0 | 1.31 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 0.21793 | 0.21793 | 0.21793 | 0.0 | 2.84 Other | | 0.0513 | | | 0.67 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117136 ave 117136 max 117136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117136 Ave neighs/atom = 58.568 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -17674.463 -17674.463 -17738.811 -17738.811 249.03232 249.03232 31709.275 31709.275 2324.8498 2324.8498 4000 -17670.621 -17670.621 -17737.837 -17737.837 260.13429 260.13429 31751.255 31751.255 -3804.7134 -3804.7134 Loop time of 8.20069 on 1 procs for 1000 steps with 2000 atoms Performance: 10.536 ns/day, 2.278 hours/ns, 121.941 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.949 | 7.949 | 7.949 | 0.0 | 96.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040259 | 0.040259 | 0.040259 | 0.0 | 0.49 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18054 | 0.18054 | 0.18054 | 0.0 | 2.20 Other | | 0.03088 | | | 0.38 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3004 ave 3004 max 3004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117180 ave 117180 max 117180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117180 Ave neighs/atom = 58.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -17670.621 -17670.621 -17737.837 -17737.837 260.13429 260.13429 31751.255 31751.255 -3804.7134 -3804.7134 5000 -17672.575 -17672.575 -17737.868 -17737.868 252.69246 252.69246 31740.286 31740.286 -2183.5736 -2183.5736 Loop time of 7.56265 on 1 procs for 1000 steps with 2000 atoms Performance: 11.425 ns/day, 2.101 hours/ns, 132.229 timesteps/s 40.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2658 | 7.2658 | 7.2658 | 0.0 | 96.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020194 | 0.020194 | 0.020194 | 0.0 | 0.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.24571 | 0.24571 | 0.24571 | 0.0 | 3.25 Other | | 0.03092 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117140 ave 117140 max 117140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117140 Ave neighs/atom = 58.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.580176775568, Press = -537.083259454559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -17672.575 -17672.575 -17737.868 -17737.868 252.69246 252.69246 31740.286 31740.286 -2183.5736 -2183.5736 6000 -17673.991 -17673.991 -17739.018 -17739.018 251.65786 251.65786 31712.795 31712.795 1467.647 1467.647 Loop time of 8.34941 on 1 procs for 1000 steps with 2000 atoms Performance: 10.348 ns/day, 2.319 hours/ns, 119.769 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0523 | 8.0523 | 8.0523 | 0.0 | 96.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056584 | 0.056584 | 0.056584 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.16941 | 0.16941 | 0.16941 | 0.0 | 2.03 Other | | 0.07112 | | | 0.85 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983 ave 2983 max 2983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117090 ave 117090 max 117090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117090 Ave neighs/atom = 58.545 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.417995415052, Press = -29.6940094769551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -17673.991 -17673.991 -17739.018 -17739.018 251.65786 251.65786 31712.795 31712.795 1467.647 1467.647 7000 -17669.009 -17669.009 -17737.114 -17737.114 263.57189 263.57189 31707.887 31707.887 1529.3095 1529.3095 Loop time of 8.35409 on 1 procs for 1000 steps with 2000 atoms Performance: 10.342 ns/day, 2.321 hours/ns, 119.702 timesteps/s 36.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0554 | 8.0554 | 8.0554 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02 | 0.02 | 0.02 | 0.0 | 0.24 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.26788 | 0.26788 | 0.26788 | 0.0 | 3.21 Other | | 0.0108 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117186 ave 117186 max 117186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117186 Ave neighs/atom = 58.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.39760243869, Press = -11.3613052748056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -17669.009 -17669.009 -17737.114 -17737.114 263.57189 263.57189 31707.887 31707.887 1529.3095 1529.3095 8000 -17674.455 -17674.455 -17738.205 -17738.205 246.72153 246.72153 31733.082 31733.082 -944.00125 -944.00125 Loop time of 8.1193 on 1 procs for 1000 steps with 2000 atoms Performance: 10.641 ns/day, 2.255 hours/ns, 123.163 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.7792 | 7.7792 | 7.7792 | 0.0 | 95.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1 | 0.1 | 0.1 | 0.0 | 1.23 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.22923 | 0.22923 | 0.22923 | 0.0 | 2.82 Other | | 0.01083 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983 ave 2983 max 2983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117288 ave 117288 max 117288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117288 Ave neighs/atom = 58.644 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.241887397675, Press = -6.98342493407354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -17674.455 -17674.455 -17738.205 -17738.205 246.72153 246.72153 31733.082 31733.082 -944.00125 -944.00125 9000 -17672.18 -17672.18 -17736.584 -17736.584 249.24924 249.24924 31718.188 31718.188 -161.12534 -161.12534 Loop time of 8.33537 on 1 procs for 1000 steps with 2000 atoms Performance: 10.365 ns/day, 2.315 hours/ns, 119.971 timesteps/s 36.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.0132 | 8.0132 | 8.0132 | 0.0 | 96.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10051 | 0.10051 | 0.10051 | 0.0 | 1.21 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 0.19043 | 0.19043 | 0.19043 | 0.0 | 2.28 Other | | 0.0312 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117126 ave 117126 max 117126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117126 Ave neighs/atom = 58.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.03911911986, Press = 0.719482772675476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -17672.18 -17672.18 -17736.584 -17736.584 249.24924 249.24924 31718.188 31718.188 -161.12534 -161.12534 10000 -17670.809 -17670.809 -17736.941 -17736.941 255.93831 255.93831 31718.491 31718.491 211.57817 211.57817 Loop time of 8.27429 on 1 procs for 1000 steps with 2000 atoms Performance: 10.442 ns/day, 2.298 hours/ns, 120.856 timesteps/s 37.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8938 | 7.8938 | 7.8938 | 0.0 | 95.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12055 | 0.12055 | 0.12055 | 0.0 | 1.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18882 | 0.18882 | 0.18882 | 0.0 | 2.28 Other | | 0.07111 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983 ave 2983 max 2983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117254 ave 117254 max 117254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117254 Ave neighs/atom = 58.627 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.037796959364, Press = -2.88508164614012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -17670.809 -17670.809 -17736.941 -17736.941 255.93831 255.93831 31718.491 31718.491 211.57817 211.57817 11000 -17672.169 -17672.169 -17738.677 -17738.677 257.39564 257.39564 31745.188 31745.188 -2524.52 -2524.52 Loop time of 8.37806 on 1 procs for 1000 steps with 2000 atoms Performance: 10.313 ns/day, 2.327 hours/ns, 119.359 timesteps/s 36.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1437 | 8.1437 | 8.1437 | 0.0 | 97.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039655 | 0.039655 | 0.039655 | 0.0 | 0.47 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14378 | 0.14378 | 0.14378 | 0.0 | 1.72 Other | | 0.05092 | | | 0.61 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117228 ave 117228 max 117228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117228 Ave neighs/atom = 58.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.365918137114, Press = -0.177754883988274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -17672.169 -17672.169 -17738.677 -17738.677 257.39564 257.39564 31745.188 31745.188 -2524.52 -2524.52 12000 -17673.431 -17673.431 -17738.155 -17738.155 250.49058 250.49058 31726.63 31726.63 -472.25153 -472.25153 Loop time of 7.65341 on 1 procs for 1000 steps with 2000 atoms Performance: 11.289 ns/day, 2.126 hours/ns, 130.661 timesteps/s 39.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2541 | 7.2541 | 7.2541 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040219 | 0.040219 | 0.040219 | 0.0 | 0.53 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.34802 | 0.34802 | 0.34802 | 0.0 | 4.55 Other | | 0.01105 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2973 ave 2973 max 2973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117070 ave 117070 max 117070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117070 Ave neighs/atom = 58.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.122146282444, Press = 0.628179649389822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -17673.431 -17673.431 -17738.155 -17738.155 250.49058 250.49058 31726.63 31726.63 -472.25153 -472.25153 13000 -17672.389 -17672.389 -17737.914 -17737.914 253.59096 253.59096 31749.697 31749.697 -4020.8323 -4020.8323 Loop time of 7.85787 on 1 procs for 1000 steps with 2000 atoms Performance: 10.995 ns/day, 2.183 hours/ns, 127.261 timesteps/s 38.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4984 | 7.4984 | 7.4984 | 0.0 | 95.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020013 | 0.020013 | 0.020013 | 0.0 | 0.25 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3087 | 0.3087 | 0.3087 | 0.0 | 3.93 Other | | 0.03074 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117130 ave 117130 max 117130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117130 Ave neighs/atom = 58.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.994902728878, Press = -2.17632304863004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -17672.389 -17672.389 -17737.914 -17737.914 253.59096 253.59096 31749.697 31749.697 -4020.8323 -4020.8323 14000 -17669.322 -17669.322 -17737.522 -17737.522 263.94236 263.94236 31726.315 31726.315 -558.60465 -558.60465 Loop time of 7.98539 on 1 procs for 1000 steps with 2000 atoms Performance: 10.820 ns/day, 2.218 hours/ns, 125.229 timesteps/s 38.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6952 | 7.6952 | 7.6952 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040111 | 0.040111 | 0.040111 | 0.0 | 0.50 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.2191 | 0.2191 | 0.2191 | 0.0 | 2.74 Other | | 0.03094 | | | 0.39 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2987 ave 2987 max 2987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117168 ave 117168 max 117168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117168 Ave neighs/atom = 58.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.934888893109, Press = 0.162496775014018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -17669.322 -17669.322 -17737.522 -17737.522 263.94236 263.94236 31726.315 31726.315 -558.60465 -558.60465 15000 -17673.082 -17673.082 -17738.545 -17738.545 253.35015 253.35015 31716.365 31716.365 809.40675 809.40675 Loop time of 8.58291 on 1 procs for 1000 steps with 2000 atoms Performance: 10.067 ns/day, 2.384 hours/ns, 116.511 timesteps/s 35.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1823 | 8.1823 | 8.1823 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040427 | 0.040427 | 0.040427 | 0.0 | 0.47 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 0.309 | 0.309 | 0.309 | 0.0 | 3.60 Other | | 0.05109 | | | 0.60 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2992 ave 2992 max 2992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117158 ave 117158 max 117158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117158 Ave neighs/atom = 58.579 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.004659925136, Press = 1.30198261268888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -17673.082 -17673.082 -17738.545 -17738.545 253.35015 253.35015 31716.365 31716.365 809.40675 809.40675 16000 -17671.243 -17671.243 -17738.088 -17738.088 258.69952 258.69952 31723.615 31723.615 -104.27624 -104.27624 Loop time of 8.81448 on 1 procs for 1000 steps with 2000 atoms Performance: 9.802 ns/day, 2.448 hours/ns, 113.450 timesteps/s 34.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.393 | 8.393 | 8.393 | 0.0 | 95.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060662 | 0.060662 | 0.060662 | 0.0 | 0.69 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.3296 | 0.3296 | 0.3296 | 0.0 | 3.74 Other | | 0.03115 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117198 ave 117198 max 117198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117198 Ave neighs/atom = 58.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.129418333394, Press = 0.327971200282526 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -17671.243 -17671.243 -17738.088 -17738.088 258.69952 258.69952 31723.615 31723.615 -104.27624 -104.27624 17000 -17671.423 -17671.423 -17737.562 -17737.562 255.96269 255.96269 31712.572 31712.572 957.99656 957.99656 Loop time of 7.66391 on 1 procs for 1000 steps with 2000 atoms Performance: 11.274 ns/day, 2.129 hours/ns, 130.482 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.3058 | 7.3058 | 7.3058 | 0.0 | 95.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059895 | 0.059895 | 0.059895 | 0.0 | 0.78 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.27111 | 0.27111 | 0.27111 | 0.0 | 3.54 Other | | 0.02703 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117162 ave 117162 max 117162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117162 Ave neighs/atom = 58.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.947653291263, Press = 1.33532503753173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -17671.423 -17671.423 -17737.562 -17737.562 255.96269 255.96269 31712.572 31712.572 957.99656 957.99656 18000 -17674.89 -17674.89 -17739.583 -17739.583 250.36632 250.36632 31727.727 31727.727 -248.79868 -248.79868 Loop time of 7.77171 on 1 procs for 1000 steps with 2000 atoms Performance: 11.117 ns/day, 2.159 hours/ns, 128.672 timesteps/s 39.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.5253 | 7.5253 | 7.5253 | 0.0 | 96.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040536 | 0.040536 | 0.040536 | 0.0 | 0.52 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17472 | 0.17472 | 0.17472 | 0.0 | 2.25 Other | | 0.03108 | | | 0.40 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2987 ave 2987 max 2987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117220 ave 117220 max 117220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117220 Ave neighs/atom = 58.61 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.81051180265, Press = 2.77555509060281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -17674.89 -17674.89 -17739.583 -17739.583 250.36632 250.36632 31727.727 31727.727 -248.79868 -248.79868 19000 -17672.125 -17672.125 -17737.007 -17737.007 251.0997 251.0997 31690.044 31690.044 3566.3983 3566.3983 Loop time of 7.6178 on 1 procs for 1000 steps with 2000 atoms Performance: 11.342 ns/day, 2.116 hours/ns, 131.272 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2873 | 7.2873 | 7.2873 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040126 | 0.040126 | 0.040126 | 0.0 | 0.53 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.25948 | 0.25948 | 0.25948 | 0.0 | 3.41 Other | | 0.03088 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117148 ave 117148 max 117148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117148 Ave neighs/atom = 58.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.838299204123, Press = 0.935039135341421 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -17672.125 -17672.125 -17737.007 -17737.007 251.0997 251.0997 31690.044 31690.044 3566.3983 3566.3983 20000 -17670.901 -17670.901 -17737.241 -17737.241 256.74095 256.74095 31714.931 31714.931 359.22732 359.22732 Loop time of 8.2723 on 1 procs for 1000 steps with 2000 atoms Performance: 10.445 ns/day, 2.298 hours/ns, 120.885 timesteps/s 36.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.8425 | 7.8425 | 7.8425 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090191 | 0.090191 | 0.090191 | 0.0 | 1.09 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.30872 | 0.30872 | 0.30872 | 0.0 | 3.73 Other | | 0.03081 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117334 ave 117334 max 117334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117334 Ave neighs/atom = 58.667 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.822549363452, Press = -1.76138037975799 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -17670.901 -17670.901 -17737.241 -17737.241 256.74095 256.74095 31714.931 31714.931 359.22732 359.22732 21000 -17674.057 -17674.057 -17738.162 -17738.162 248.09085 248.09085 31714.356 31714.356 885.07948 885.07948 Loop time of 8.11144 on 1 procs for 1000 steps with 2000 atoms Performance: 10.652 ns/day, 2.253 hours/ns, 123.283 timesteps/s 37.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.891 | 7.891 | 7.891 | 0.0 | 97.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020361 | 0.020361 | 0.020361 | 0.0 | 0.25 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.18909 | 0.18909 | 0.18909 | 0.0 | 2.33 Other | | 0.01099 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2984 ave 2984 max 2984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117240 ave 117240 max 117240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117240 Ave neighs/atom = 58.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.868387115368, Press = -2.25320012602471 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -17674.057 -17674.057 -17738.162 -17738.162 248.09085 248.09085 31714.356 31714.356 885.07948 885.07948 22000 -17669.005 -17669.005 -17737.286 -17737.286 264.25403 264.25403 31726.827 31726.827 -446.00837 -446.00837 Loop time of 8.86518 on 1 procs for 1000 steps with 2000 atoms Performance: 9.746 ns/day, 2.463 hours/ns, 112.801 timesteps/s 34.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.6466 | 8.6466 | 8.6466 | 0.0 | 97.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03989 | 0.03989 | 0.03989 | 0.0 | 0.45 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 1.67 Other | | 0.03083 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117228 ave 117228 max 117228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117228 Ave neighs/atom = 58.614 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.928826155346, Press = -1.87956321669181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -17669.005 -17669.005 -17737.286 -17737.286 264.25403 264.25403 31726.827 31726.827 -446.00837 -446.00837 23000 -17673.549 -17673.549 -17737.179 -17737.179 246.25342 246.25342 31731.527 31731.527 -1640.0469 -1640.0469 Loop time of 8.43636 on 1 procs for 1000 steps with 2000 atoms Performance: 10.241 ns/day, 2.343 hours/ns, 118.535 timesteps/s 36.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.096 | 8.096 | 8.096 | 0.0 | 95.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060058 | 0.060058 | 0.060058 | 0.0 | 0.71 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.26931 | 0.26931 | 0.26931 | 0.0 | 3.19 Other | | 0.01092 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117164 ave 117164 max 117164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117164 Ave neighs/atom = 58.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.935707439553, Press = -0.592102599703155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -17673.549 -17673.549 -17737.179 -17737.179 246.25342 246.25342 31731.527 31731.527 -1640.0469 -1640.0469 24000 -17673.046 -17673.046 -17737.556 -17737.556 249.65736 249.65736 31748.002 31748.002 -4154.8968 -4154.8968 Loop time of 8.09098 on 1 procs for 1000 steps with 2000 atoms Performance: 10.679 ns/day, 2.247 hours/ns, 123.594 timesteps/s 37.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6693 | 7.6693 | 7.6693 | 0.0 | 94.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060442 | 0.060442 | 0.060442 | 0.0 | 0.75 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.28999 | 0.28999 | 0.28999 | 0.0 | 3.58 Other | | 0.07122 | | | 0.88 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117246 ave 117246 max 117246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117246 Ave neighs/atom = 58.623 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.969553347414, Press = -0.475355163145659 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -17673.046 -17673.046 -17737.556 -17737.556 249.65736 249.65736 31748.002 31748.002 -4154.8968 -4154.8968 25000 -17673.57 -17673.57 -17738.915 -17738.915 252.89058 252.89058 31742.606 31742.606 -2431.8379 -2431.8379 Loop time of 8.48172 on 1 procs for 1000 steps with 2000 atoms Performance: 10.187 ns/day, 2.356 hours/ns, 117.901 timesteps/s 35.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 8.1628 | 8.1628 | 8.1628 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07998 | 0.07998 | 0.07998 | 0.0 | 0.94 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.22803 | 0.22803 | 0.22803 | 0.0 | 2.69 Other | | 0.01084 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117070 ave 117070 max 117070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117070 Ave neighs/atom = 58.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.938268414934, Press = -1.13497739480736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -17673.57 -17673.57 -17738.915 -17738.915 252.89058 252.89058 31742.606 31742.606 -2431.8379 -2431.8379 26000 -17670.169 -17670.169 -17735.273 -17735.273 251.96014 251.96014 31724.617 31724.617 -563.8395 -563.8395 Loop time of 8.08909 on 1 procs for 1000 steps with 2000 atoms Performance: 10.681 ns/day, 2.247 hours/ns, 123.623 timesteps/s 37.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.6902 | 7.6902 | 7.6902 | 0.0 | 95.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060001 | 0.060001 | 0.060001 | 0.0 | 0.74 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.2879 | 0.2879 | 0.2879 | 0.0 | 3.56 Other | | 0.0509 | | | 0.63 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117142 ave 117142 max 117142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117142 Ave neighs/atom = 58.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 254.005943667239, Press = -0.79611266267287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -17670.169 -17670.169 -17735.273 -17735.273 251.96014 251.96014 31724.617 31724.617 -563.8395 -563.8395 27000 -17674.775 -17674.775 -17739.223 -17739.223 249.42389 249.42389 31744.623 31744.623 -2838.5882 -2838.5882 Loop time of 7.69085 on 1 procs for 1000 steps with 2000 atoms Performance: 11.234 ns/day, 2.136 hours/ns, 130.025 timesteps/s 39.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2707 | 7.2707 | 7.2707 | 0.0 | 94.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060452 | 0.060452 | 0.060452 | 0.0 | 0.79 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.31872 | 0.31872 | 0.31872 | 0.0 | 4.14 Other | | 0.04094 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2998 ave 2998 max 2998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117240 ave 117240 max 117240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117240 Ave neighs/atom = 58.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.953653196035, Press = -2.55017612658215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -17674.775 -17674.775 -17739.223 -17739.223 249.42389 249.42389 31744.623 31744.623 -2838.5882 -2838.5882 28000 -17674.502 -17674.502 -17738.929 -17738.929 249.33794 249.33794 31740.376 31740.376 -2258.2708 -2258.2708 Loop time of 7.55958 on 1 procs for 1000 steps with 2000 atoms Performance: 11.429 ns/day, 2.100 hours/ns, 132.283 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2657 | 7.2657 | 7.2657 | 0.0 | 96.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025778 | 0.025778 | 0.025778 | 0.0 | 0.34 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.22747 | 0.22747 | 0.22747 | 0.0 | 3.01 Other | | 0.04064 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117106 ave 117106 max 117106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117106 Ave neighs/atom = 58.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.913622718895, Press = -0.606735783298884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -17674.502 -17674.502 -17738.929 -17738.929 249.33794 249.33794 31740.376 31740.376 -2258.2708 -2258.2708 29000 -17671.9 -17671.9 -17737.17 -17737.17 252.60248 252.60248 31710.792 31710.792 1903.0122 1903.0122 Loop time of 7.31525 on 1 procs for 1000 steps with 2000 atoms Performance: 11.811 ns/day, 2.032 hours/ns, 136.701 timesteps/s 40.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9662 | 6.9662 | 6.9662 | 0.0 | 95.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079983 | 0.079983 | 0.079983 | 0.0 | 1.09 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.25832 | 0.25832 | 0.25832 | 0.0 | 3.53 Other | | 0.01073 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989 ave 2989 max 2989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117134 ave 117134 max 117134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117134 Ave neighs/atom = 58.567 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.860632611124, Press = 1.60901792287894 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -17671.9 -17671.9 -17737.17 -17737.17 252.60248 252.60248 31710.792 31710.792 1903.0122 1903.0122 30000 -17675.79 -17675.79 -17739.788 -17739.788 247.68038 247.68038 31709.703 31709.703 1229.5995 1229.5995 Loop time of 7.46506 on 1 procs for 1000 steps with 2000 atoms Performance: 11.574 ns/day, 2.074 hours/ns, 133.957 timesteps/s 40.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1312 | 7.1312 | 7.1312 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10006 | 0.10006 | 0.10006 | 0.0 | 1.34 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22285 | 0.22285 | 0.22285 | 0.0 | 2.99 Other | | 0.01089 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2979 ave 2979 max 2979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117170 ave 117170 max 117170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117170 Ave neighs/atom = 58.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.777595818294, Press = 1.39102786750608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -17675.79 -17675.79 -17739.788 -17739.788 247.68038 247.68038 31709.703 31709.703 1229.5995 1229.5995 31000 -17671.565 -17671.565 -17737.226 -17737.226 254.11709 254.11709 31715.496 31715.496 423.97024 423.97024 Loop time of 7.1945 on 1 procs for 1000 steps with 2000 atoms Performance: 12.009 ns/day, 1.998 hours/ns, 138.995 timesteps/s 42.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.8842 | 6.8842 | 6.8842 | 0.0 | 95.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10018 | 0.10018 | 0.10018 | 0.0 | 1.39 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 0.17914 | 0.17914 | 0.17914 | 0.0 | 2.49 Other | | 0.03096 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2975 ave 2975 max 2975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117110 ave 117110 max 117110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117110 Ave neighs/atom = 58.555 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.676931299708, Press = -0.176649880314838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -17671.565 -17671.565 -17737.226 -17737.226 254.11709 254.11709 31715.496 31715.496 423.97024 423.97024 32000 -17676.396 -17676.396 -17740.287 -17740.287 247.26512 247.26512 31740.367 31740.367 -1833.6265 -1833.6265 Loop time of 7.90319 on 1 procs for 1000 steps with 2000 atoms Performance: 10.932 ns/day, 2.195 hours/ns, 126.531 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4922 | 7.4922 | 7.4922 | 0.0 | 94.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10038 | 0.10038 | 0.10038 | 0.0 | 1.27 Output | 4.8876e-05 | 4.8876e-05 | 4.8876e-05 | 0.0 | 0.00 Modify | 0.2897 | 0.2897 | 0.2897 | 0.0 | 3.67 Other | | 0.0209 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117224 ave 117224 max 117224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117224 Ave neighs/atom = 58.612 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.57957782267, Press = -0.320903391448242 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -17676.396 -17676.396 -17740.287 -17740.287 247.26512 247.26512 31740.367 31740.367 -1833.6265 -1833.6265 33000 -17672.187 -17672.187 -17738.13 -17738.13 255.20498 255.20498 31705.994 31705.994 2005.212 2005.212 Loop time of 7.89468 on 1 procs for 1000 steps with 2000 atoms Performance: 10.944 ns/day, 2.193 hours/ns, 126.668 timesteps/s 38.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.4296 | 7.4296 | 7.4296 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0549 | 0.0549 | 0.0549 | 0.0 | 0.70 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.35902 | 0.35902 | 0.35902 | 0.0 | 4.55 Other | | 0.05109 | | | 0.65 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117012 ave 117012 max 117012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117012 Ave neighs/atom = 58.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.532532617847, Press = 0.562592346706193 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -17672.187 -17672.187 -17738.13 -17738.13 255.20498 255.20498 31705.994 31705.994 2005.212 2005.212 34000 -17670.079 -17670.079 -17737.146 -17737.146 259.55513 259.55513 31706.618 31706.618 2116.7613 2116.7613 Loop time of 7.35195 on 1 procs for 1000 steps with 2000 atoms Performance: 11.752 ns/day, 2.042 hours/ns, 136.018 timesteps/s 40.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.886 | 6.886 | 6.886 | 0.0 | 93.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080234 | 0.080234 | 0.080234 | 0.0 | 1.09 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.29532 | 0.29532 | 0.29532 | 0.0 | 4.02 Other | | 0.09033 | | | 1.23 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117234 ave 117234 max 117234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117234 Ave neighs/atom = 58.617 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.513252964055, Press = 0.0356036610338096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -17670.079 -17670.079 -17737.146 -17737.146 259.55513 259.55513 31706.618 31706.618 2116.7613 2116.7613 35000 -17673.811 -17673.811 -17738.379 -17738.379 249.88332 249.88332 31758.604 31758.604 -4768.2836 -4768.2836 Loop time of 7.44571 on 1 procs for 1000 steps with 2000 atoms Performance: 11.604 ns/day, 2.068 hours/ns, 134.305 timesteps/s 40.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0645 | 7.0645 | 7.0645 | 0.0 | 94.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14039 | 0.14039 | 0.14039 | 0.0 | 1.89 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.20968 | 0.20968 | 0.20968 | 0.0 | 2.82 Other | | 0.03114 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2992 ave 2992 max 2992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117272 ave 117272 max 117272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117272 Ave neighs/atom = 58.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.492951995534, Press = 0.0559243619641547 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -17673.811 -17673.811 -17738.379 -17738.379 249.88332 249.88332 31758.604 31758.604 -4768.2836 -4768.2836 36000 -17672.337 -17672.337 -17737.717 -17737.717 253.0253 253.0253 31735.859 31735.859 -1967.8477 -1967.8477 Loop time of 7.39745 on 1 procs for 1000 steps with 2000 atoms Performance: 11.680 ns/day, 2.055 hours/ns, 135.182 timesteps/s 41.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1768 | 7.1768 | 7.1768 | 0.0 | 97.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060126 | 0.060126 | 0.060126 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14952 | 0.14952 | 0.14952 | 0.0 | 2.02 Other | | 0.01099 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117072 ave 117072 max 117072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117072 Ave neighs/atom = 58.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.485546524875, Press = -0.231857301955366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -17672.337 -17672.337 -17737.717 -17737.717 253.0253 253.0253 31735.859 31735.859 -1967.8477 -1967.8477 37000 -17673.292 -17673.292 -17738.123 -17738.123 250.90266 250.90266 31728.411 31728.411 -447.50844 -447.50844 Loop time of 7.43619 on 1 procs for 1000 steps with 2000 atoms Performance: 11.619 ns/day, 2.066 hours/ns, 134.477 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.1943 | 7.1943 | 7.1943 | 0.0 | 96.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040418 | 0.040418 | 0.040418 | 0.0 | 0.54 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17037 | 0.17037 | 0.17037 | 0.0 | 2.29 Other | | 0.0311 | | | 0.42 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117116 ave 117116 max 117116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117116 Ave neighs/atom = 58.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.481778153131, Press = -0.126915005150109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -17673.292 -17673.292 -17738.123 -17738.123 250.90266 250.90266 31728.411 31728.411 -447.50844 -447.50844 38000 -17669.129 -17669.129 -17736.445 -17736.445 260.51935 260.51935 31735.968 31735.968 -1619.7728 -1619.7728 Loop time of 7.52746 on 1 procs for 1000 steps with 2000 atoms Performance: 11.478 ns/day, 2.091 hours/ns, 132.847 timesteps/s 40.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.286 | 7.286 | 7.286 | 0.0 | 96.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060589 | 0.060589 | 0.060589 | 0.0 | 0.80 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14985 | 0.14985 | 0.14985 | 0.0 | 1.99 Other | | 0.03097 | | | 0.41 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117080 ave 117080 max 117080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117080 Ave neighs/atom = 58.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.491822304868, Press = 0.663384187912658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -17669.129 -17669.129 -17736.445 -17736.445 260.51935 260.51935 31735.968 31735.968 -1619.7728 -1619.7728 39000 -17673.39 -17673.39 -17737.357 -17737.357 247.55777 247.55777 31722.326 31722.326 26.064891 26.064891 Loop time of 6.45829 on 1 procs for 1000 steps with 2000 atoms Performance: 13.378 ns/day, 1.794 hours/ns, 154.840 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1369 | 6.1369 | 6.1369 | 0.0 | 95.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040093 | 0.040093 | 0.040093 | 0.0 | 0.62 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.27011 | 0.27011 | 0.27011 | 0.0 | 4.18 Other | | 0.01113 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2965 ave 2965 max 2965 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117198 ave 117198 max 117198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117198 Ave neighs/atom = 58.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.556571304485, Press = 0.14875009017891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -17673.39 -17673.39 -17737.357 -17737.357 247.55777 247.55777 31722.326 31722.326 26.064891 26.064891 40000 -17670.705 -17670.705 -17737.392 -17737.392 258.08558 258.08558 31723.224 31723.224 130.72573 130.72573 Loop time of 6.95696 on 1 procs for 1000 steps with 2000 atoms Performance: 12.419 ns/day, 1.932 hours/ns, 143.741 timesteps/s 44.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.6741 | 6.6741 | 6.6741 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0404 | 0.0404 | 0.0404 | 0.0 | 0.58 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.21137 | 0.21137 | 0.21137 | 0.0 | 3.04 Other | | 0.03103 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117140 ave 117140 max 117140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117140 Ave neighs/atom = 58.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.583273821442, Press = -0.0546411390351052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -17670.705 -17670.705 -17737.392 -17737.392 258.08558 258.08558 31723.224 31723.224 130.72573 130.72573 41000 -17674.291 -17674.291 -17738.524 -17738.524 248.58984 248.58984 31733.396 31733.396 -1157.6862 -1157.6862 Loop time of 6.96247 on 1 procs for 1000 steps with 2000 atoms Performance: 12.409 ns/day, 1.934 hours/ns, 143.627 timesteps/s 43.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.674 | 6.674 | 6.674 | 0.0 | 95.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040413 | 0.040413 | 0.040413 | 0.0 | 0.58 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.21689 | 0.21689 | 0.21689 | 0.0 | 3.12 Other | | 0.03112 | | | 0.45 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117180 ave 117180 max 117180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117180 Ave neighs/atom = 58.59 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.577446974989, Press = 0.242525939781713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -17674.291 -17674.291 -17738.524 -17738.524 248.58984 248.58984 31733.396 31733.396 -1157.6862 -1157.6862 42000 -17670.217 -17670.217 -17735.617 -17735.617 253.10262 253.10262 31720.922 31720.922 -71.339141 -71.339141 Loop time of 7.15404 on 1 procs for 1000 steps with 2000 atoms Performance: 12.077 ns/day, 1.987 hours/ns, 139.781 timesteps/s 41.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.9036 | 6.9036 | 6.9036 | 0.0 | 96.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060048 | 0.060048 | 0.060048 | 0.0 | 0.84 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17952 | 0.17952 | 0.17952 | 0.0 | 2.51 Other | | 0.01082 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989 ave 2989 max 2989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117152 ave 117152 max 117152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117152 Ave neighs/atom = 58.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.588938627861, Press = 0.0959733796305945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -17670.217 -17670.217 -17735.617 -17735.617 253.10262 253.10262 31720.922 31720.922 -71.339141 -71.339141 43000 -17674.315 -17674.315 -17737.822 -17737.822 245.7786 245.7786 31735.335 31735.335 -1825.5525 -1825.5525 Loop time of 7.49164 on 1 procs for 1000 steps with 2000 atoms Performance: 11.533 ns/day, 2.081 hours/ns, 133.482 timesteps/s 40.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.2104 | 7.2104 | 7.2104 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050155 | 0.050155 | 0.050155 | 0.0 | 0.67 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.21996 | 0.21996 | 0.21996 | 0.0 | 2.94 Other | | 0.01108 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117302 ave 117302 max 117302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117302 Ave neighs/atom = 58.651 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.602206957332, Press = -0.332014199871721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -17674.315 -17674.315 -17737.822 -17737.822 245.7786 245.7786 31735.335 31735.335 -1825.5525 -1825.5525 44000 -17671.699 -17671.699 -17736.004 -17736.004 248.86523 248.86523 31747.001 31747.001 -3653.5535 -3653.5535 Loop time of 7.32953 on 1 procs for 1000 steps with 2000 atoms Performance: 11.788 ns/day, 2.036 hours/ns, 136.434 timesteps/s 42.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 7.0775 | 7.0775 | 7.0775 | 0.0 | 96.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040227 | 0.040227 | 0.040227 | 0.0 | 0.55 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18062 | 0.18062 | 0.18062 | 0.0 | 2.46 Other | | 0.03115 | | | 0.43 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117166 ave 117166 max 117166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117166 Ave neighs/atom = 58.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.543439813884, Press = -1.37142214668396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -17671.699 -17671.699 -17736.004 -17736.004 248.86523 248.86523 31747.001 31747.001 -3653.5535 -3653.5535 45000 -17675.388 -17675.388 -17739.829 -17739.829 249.3933 249.3933 31750.744 31750.744 -3313.1939 -3313.1939 Loop time of 6.8017 on 1 procs for 1000 steps with 2000 atoms Performance: 12.703 ns/day, 1.889 hours/ns, 147.022 timesteps/s 44.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5798 | 6.5798 | 6.5798 | 0.0 | 96.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04027 | 0.04027 | 0.04027 | 0.0 | 0.59 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1707 | 0.1707 | 0.1707 | 0.0 | 2.51 Other | | 0.01086 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117166 ave 117166 max 117166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117166 Ave neighs/atom = 58.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.504739037395, Press = -1.47190920681667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -17675.388 -17675.388 -17739.829 -17739.829 249.3933 249.3933 31750.744 31750.744 -3313.1939 -3313.1939 46000 -17671.29 -17671.29 -17736.356 -17736.356 251.81077 251.81077 31750.922 31750.922 -4457.8934 -4457.8934 Loop time of 6.68995 on 1 procs for 1000 steps with 2000 atoms Performance: 12.915 ns/day, 1.858 hours/ns, 149.478 timesteps/s 45.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4081 | 6.4081 | 6.4081 | 0.0 | 95.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040024 | 0.040024 | 0.040024 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21079 | 0.21079 | 0.21079 | 0.0 | 3.15 Other | | 0.03105 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117154 ave 117154 max 117154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117154 Ave neighs/atom = 58.577 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.453485398148, Press = -0.643468236993948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -17671.29 -17671.29 -17736.356 -17736.356 251.81077 251.81077 31750.922 31750.922 -4457.8934 -4457.8934 47000 -17674.189 -17674.189 -17738.951 -17738.951 250.63459 250.63459 31735.059 31735.059 -1653.825 -1653.825 Loop time of 6.642 on 1 procs for 1000 steps with 2000 atoms Performance: 13.008 ns/day, 1.845 hours/ns, 150.557 timesteps/s 45.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4211 | 6.4211 | 6.4211 | 0.0 | 96.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03981 | 0.03981 | 0.03981 | 0.0 | 0.60 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.1701 | 0.1701 | 0.1701 | 0.0 | 2.56 Other | | 0.01099 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117258 ave 117258 max 117258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117258 Ave neighs/atom = 58.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.422618082364, Press = -1.09075967905051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -17674.189 -17674.189 -17738.951 -17738.951 250.63459 250.63459 31735.059 31735.059 -1653.825 -1653.825 48000 -17668.816 -17668.816 -17735.003 -17735.003 256.15293 256.15293 31731.958 31731.958 -1427.5899 -1427.5899 Loop time of 6.42712 on 1 procs for 1000 steps with 2000 atoms Performance: 13.443 ns/day, 1.785 hours/ns, 155.591 timesteps/s 47.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2449 | 6.2449 | 6.2449 | 0.0 | 97.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040323 | 0.040323 | 0.040323 | 0.0 | 0.63 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.13075 | 0.13075 | 0.13075 | 0.0 | 2.03 Other | | 0.01109 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117200 ave 117200 max 117200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117200 Ave neighs/atom = 58.6 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.441982765954, Press = -0.978817178564899 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -17668.816 -17668.816 -17735.003 -17735.003 256.15293 256.15293 31731.958 31731.958 -1427.5899 -1427.5899 49000 -17671.502 -17671.502 -17737.824 -17737.824 256.67542 256.67542 31730.689 31730.689 -1052.4817 -1052.4817 Loop time of 6.53884 on 1 procs for 1000 steps with 2000 atoms Performance: 13.213 ns/day, 1.816 hours/ns, 152.932 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2363 | 6.2363 | 6.2363 | 0.0 | 95.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040158 | 0.040158 | 0.040158 | 0.0 | 0.61 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.25143 | 0.25143 | 0.25143 | 0.0 | 3.85 Other | | 0.01091 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117282 ave 117282 max 117282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117282 Ave neighs/atom = 58.641 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.453987914448, Press = -0.397625262966394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -17671.502 -17671.502 -17737.824 -17737.824 256.67542 256.67542 31730.689 31730.689 -1052.4817 -1052.4817 50000 -17674.21 -17674.21 -17739.257 -17739.257 251.73857 251.73857 31741.928 31741.928 -2478.0662 -2478.0662 Loop time of 6.44674 on 1 procs for 1000 steps with 2000 atoms Performance: 13.402 ns/day, 1.791 hours/ns, 155.117 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0338 | 6.0338 | 6.0338 | 0.0 | 93.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080187 | 0.080187 | 0.080187 | 0.0 | 1.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.28169 | 0.28169 | 0.28169 | 0.0 | 4.37 Other | | 0.05104 | | | 0.79 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117202 ave 117202 max 117202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117202 Ave neighs/atom = 58.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.433398187605, Press = -0.278642440537929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -17674.21 -17674.21 -17739.257 -17739.257 251.73857 251.73857 31741.928 31741.928 -2478.0662 -2478.0662 51000 -17671.43 -17671.43 -17737.945 -17737.945 257.41987 257.41987 31739.278 31739.278 -2274.1534 -2274.1534 Loop time of 6.72133 on 1 procs for 1000 steps with 2000 atoms Performance: 12.855 ns/day, 1.867 hours/ns, 148.780 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4993 | 6.4993 | 6.4993 | 0.0 | 96.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040201 | 0.040201 | 0.040201 | 0.0 | 0.60 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17073 | 0.17073 | 0.17073 | 0.0 | 2.54 Other | | 0.01102 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117116 ave 117116 max 117116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117116 Ave neighs/atom = 58.558 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.435464065221, Press = 0.324621601826301 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -17671.43 -17671.43 -17737.945 -17737.945 257.41987 257.41987 31739.278 31739.278 -2274.1534 -2274.1534 52000 -17674.834 -17674.834 -17737.362 -17737.362 241.99037 241.99037 31719.185 31719.185 162.53653 162.53653 Loop time of 6.0332 on 1 procs for 1000 steps with 2000 atoms Performance: 14.321 ns/day, 1.676 hours/ns, 165.749 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7711 | 5.7711 | 5.7711 | 0.0 | 95.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040053 | 0.040053 | 0.040053 | 0.0 | 0.66 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.211 | 0.211 | 0.211 | 0.0 | 3.50 Other | | 0.01098 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117160 ave 117160 max 117160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117160 Ave neighs/atom = 58.58 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.421340904908, Press = -0.373956219571503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -17674.834 -17674.834 -17737.362 -17737.362 241.99037 241.99037 31719.185 31719.185 162.53653 162.53653 53000 -17672.26 -17672.26 -17736.943 -17736.943 250.33214 250.33214 31725.282 31725.282 -402.66955 -402.66955 Loop time of 6.61035 on 1 procs for 1000 steps with 2000 atoms Performance: 13.070 ns/day, 1.836 hours/ns, 151.278 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2965 | 6.2965 | 6.2965 | 0.0 | 95.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059915 | 0.059915 | 0.059915 | 0.0 | 0.91 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.24295 | 0.24295 | 0.24295 | 0.0 | 3.68 Other | | 0.01097 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117298 ave 117298 max 117298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117298 Ave neighs/atom = 58.649 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.394316426429, Press = -0.519443266986919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -17672.26 -17672.26 -17736.943 -17736.943 250.33214 250.33214 31725.282 31725.282 -402.66955 -402.66955 54000 -17673.196 -17673.196 -17736.97 -17736.97 246.81017 246.81017 31708.447 31708.447 1196.2155 1196.2155 Loop time of 6.39509 on 1 procs for 1000 steps with 2000 atoms Performance: 13.510 ns/day, 1.776 hours/ns, 156.370 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1621 | 6.1621 | 6.1621 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019432 | 0.019432 | 0.019432 | 0.0 | 0.30 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.18272 | 0.18272 | 0.18272 | 0.0 | 2.86 Other | | 0.03084 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989 ave 2989 max 2989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117250 ave 117250 max 117250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117250 Ave neighs/atom = 58.625 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.407363140545, Press = -1.2903000720613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -17673.196 -17673.196 -17736.97 -17736.97 246.81017 246.81017 31708.447 31708.447 1196.2155 1196.2155 55000 -17669.625 -17669.625 -17736.484 -17736.484 258.7514 258.7514 31730.547 31730.547 -1093.6696 -1093.6696 Loop time of 6.35907 on 1 procs for 1000 steps with 2000 atoms Performance: 13.587 ns/day, 1.766 hours/ns, 157.256 timesteps/s 48.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0465 | 6.0465 | 6.0465 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080472 | 0.080472 | 0.080472 | 0.0 | 1.27 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21111 | 0.21111 | 0.21111 | 0.0 | 3.32 Other | | 0.021 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3002 ave 3002 max 3002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117328 ave 117328 max 117328 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117328 Ave neighs/atom = 58.664 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408778808767, Press = -0.949143371755079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -17669.625 -17669.625 -17736.484 -17736.484 258.7514 258.7514 31730.547 31730.547 -1093.6696 -1093.6696 56000 -17673.093 -17673.093 -17737.34 -17737.34 248.6428 248.6428 31741.732 31741.732 -2754.1851 -2754.1851 Loop time of 6.02309 on 1 procs for 1000 steps with 2000 atoms Performance: 14.345 ns/day, 1.673 hours/ns, 166.028 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7922 | 5.7922 | 5.7922 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019985 | 0.019985 | 0.019985 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19998 | 0.19998 | 0.19998 | 0.0 | 3.32 Other | | 0.01095 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117244 ave 117244 max 117244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117244 Ave neighs/atom = 58.622 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.444821181619, Press = -0.666947667034865 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -17673.093 -17673.093 -17737.34 -17737.34 248.6428 248.6428 31741.732 31741.732 -2754.1851 -2754.1851 57000 -17669.917 -17669.917 -17736.911 -17736.911 259.27308 259.27308 31714.268 31714.268 981.59616 981.59616 Loop time of 6.38889 on 1 procs for 1000 steps with 2000 atoms Performance: 13.523 ns/day, 1.775 hours/ns, 156.522 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0886 | 6.0886 | 6.0886 | 0.0 | 95.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039696 | 0.039696 | 0.039696 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.2298 | 0.2298 | 0.2298 | 0.0 | 3.60 Other | | 0.03079 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117214 ave 117214 max 117214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117214 Ave neighs/atom = 58.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.468934498549, Press = -0.825221736879455 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -17669.917 -17669.917 -17736.911 -17736.911 259.27308 259.27308 31714.268 31714.268 981.59616 981.59616 58000 -17672.829 -17672.829 -17738.809 -17738.809 255.34909 255.34909 31737.304 31737.304 -1793.8736 -1793.8736 Loop time of 6.34272 on 1 procs for 1000 steps with 2000 atoms Performance: 13.622 ns/day, 1.762 hours/ns, 157.661 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0824 | 6.0824 | 6.0824 | 0.0 | 95.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019578 | 0.019578 | 0.019578 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21008 | 0.21008 | 0.21008 | 0.0 | 3.31 Other | | 0.03058 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2977 ave 2977 max 2977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117186 ave 117186 max 117186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117186 Ave neighs/atom = 58.593 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.445447231919, Press = -1.20228965427885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -17672.829 -17672.829 -17738.809 -17738.809 255.34909 255.34909 31737.304 31737.304 -1793.8736 -1793.8736 59000 -17669.951 -17669.951 -17736.876 -17736.876 259.00779 259.00779 31721.007 31721.007 -67.281045 -67.281045 Loop time of 6.50472 on 1 procs for 1000 steps with 2000 atoms Performance: 13.283 ns/day, 1.807 hours/ns, 153.734 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1812 | 6.1812 | 6.1812 | 0.0 | 95.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040572 | 0.040572 | 0.040572 | 0.0 | 0.62 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.27175 | 0.27175 | 0.27175 | 0.0 | 4.18 Other | | 0.01118 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117162 ave 117162 max 117162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117162 Ave neighs/atom = 58.581 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.426434236858, Press = -0.953860405148423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -17669.951 -17669.951 -17736.876 -17736.876 259.00779 259.00779 31721.007 31721.007 -67.281045 -67.281045 60000 -17674.658 -17674.658 -17738.195 -17738.195 245.8911 245.8911 31711.401 31711.401 873.82606 873.82606 Loop time of 6.55387 on 1 procs for 1000 steps with 2000 atoms Performance: 13.183 ns/day, 1.821 hours/ns, 152.582 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3477 | 6.3477 | 6.3477 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019805 | 0.019805 | 0.019805 | 0.0 | 0.30 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17551 | 0.17551 | 0.17551 | 0.0 | 2.68 Other | | 0.01079 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117188 ave 117188 max 117188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117188 Ave neighs/atom = 58.594 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.428634257956, Press = -0.425359739896812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -17674.658 -17674.658 -17738.195 -17738.195 245.8911 245.8911 31711.401 31711.401 873.82606 873.82606 61000 -17673.218 -17673.218 -17737.801 -17737.801 249.94389 249.94389 31746.453 31746.453 -3423.8732 -3423.8732 Loop time of 6.53016 on 1 procs for 1000 steps with 2000 atoms Performance: 13.231 ns/day, 1.814 hours/ns, 153.136 timesteps/s 47.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2682 | 6.2682 | 6.2682 | 0.0 | 95.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080279 | 0.080279 | 0.080279 | 0.0 | 1.23 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17075 | 0.17075 | 0.17075 | 0.0 | 2.61 Other | | 0.01087 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117238 ave 117238 max 117238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117238 Ave neighs/atom = 58.619 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.446679002555, Press = -1.20631102199126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -17673.218 -17673.218 -17737.801 -17737.801 249.94389 249.94389 31746.453 31746.453 -3423.8732 -3423.8732 62000 -17669.725 -17669.725 -17736.613 -17736.613 258.8639 258.8639 31758.418 31758.418 -4728.041 -4728.041 Loop time of 6.39319 on 1 procs for 1000 steps with 2000 atoms Performance: 13.514 ns/day, 1.776 hours/ns, 156.416 timesteps/s 47.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.191 | 6.191 | 6.191 | 0.0 | 96.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020165 | 0.020165 | 0.020165 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15097 | 0.15097 | 0.15097 | 0.0 | 2.36 Other | | 0.03101 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2961 ave 2961 max 2961 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117190 ave 117190 max 117190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117190 Ave neighs/atom = 58.595 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.4679237087, Press = -1.34397771784057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -17669.725 -17669.725 -17736.613 -17736.613 258.8639 258.8639 31758.418 31758.418 -4728.041 -4728.041 63000 -17672.875 -17672.875 -17738.837 -17738.837 255.27964 255.27964 31733.714 31733.714 -1738.4099 -1738.4099 Loop time of 6.4825 on 1 procs for 1000 steps with 2000 atoms Performance: 13.328 ns/day, 1.801 hours/ns, 154.261 timesteps/s 47.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2397 | 6.2397 | 6.2397 | 0.0 | 96.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050194 | 0.050194 | 0.050194 | 0.0 | 0.77 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.18135 | 0.18135 | 0.18135 | 0.0 | 2.80 Other | | 0.01121 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117148 ave 117148 max 117148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117148 Ave neighs/atom = 58.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.458483687851, Press = -0.918574730101431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -17672.875 -17672.875 -17738.837 -17738.837 255.27964 255.27964 31733.714 31733.714 -1738.4099 -1738.4099 64000 -17673.84 -17673.84 -17737.892 -17737.892 247.88703 247.88703 31751.283 31751.283 -3494.4138 -3494.4138 Loop time of 6.41796 on 1 procs for 1000 steps with 2000 atoms Performance: 13.462 ns/day, 1.783 hours/ns, 155.813 timesteps/s 47.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.216 | 6.216 | 6.216 | 0.0 | 96.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020003 | 0.020003 | 0.020003 | 0.0 | 0.31 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.15088 | 0.15088 | 0.15088 | 0.0 | 2.35 Other | | 0.03104 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2983 ave 2983 max 2983 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117182 ave 117182 max 117182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117182 Ave neighs/atom = 58.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.44401327416, Press = -1.18333292203429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -17673.84 -17673.84 -17737.892 -17737.892 247.88703 247.88703 31751.283 31751.283 -3494.4138 -3494.4138 65000 -17673.926 -17673.926 -17737.925 -17737.925 247.6843 247.6843 31721.768 31721.768 435.22525 435.22525 Loop time of 6.38002 on 1 procs for 1000 steps with 2000 atoms Performance: 13.542 ns/day, 1.772 hours/ns, 156.739 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.149 | 6.149 | 6.149 | 0.0 | 96.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020025 | 0.020025 | 0.020025 | 0.0 | 0.31 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.18011 | 0.18011 | 0.18011 | 0.0 | 2.82 Other | | 0.03081 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117088 ave 117088 max 117088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117088 Ave neighs/atom = 58.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.407334253003, Press = -1.20195915765666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -17673.926 -17673.926 -17737.925 -17737.925 247.6843 247.6843 31721.768 31721.768 435.22525 435.22525 66000 -17669.952 -17669.952 -17735.339 -17735.339 253.05431 253.05431 31716.159 31716.159 558.94497 558.94497 Loop time of 6.6929 on 1 procs for 1000 steps with 2000 atoms Performance: 12.909 ns/day, 1.859 hours/ns, 149.412 timesteps/s 45.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4 | 6.4 | 6.4 | 0.0 | 95.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050396 | 0.050396 | 0.050396 | 0.0 | 0.75 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 0.17136 | 0.17136 | 0.17136 | 0.0 | 2.56 Other | | 0.07112 | | | 1.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117232 ave 117232 max 117232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117232 Ave neighs/atom = 58.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.412415007018, Press = -0.749445504068023 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -17669.952 -17669.952 -17735.339 -17735.339 253.05431 253.05431 31716.159 31716.159 558.94497 558.94497 67000 -17673.122 -17673.122 -17737.427 -17737.427 248.87029 248.87029 31736.064 31736.064 -1859.2204 -1859.2204 Loop time of 6.42922 on 1 procs for 1000 steps with 2000 atoms Performance: 13.439 ns/day, 1.786 hours/ns, 155.540 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.199 | 6.199 | 6.199 | 0.0 | 96.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019639 | 0.019639 | 0.019639 | 0.0 | 0.31 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.19969 | 0.19969 | 0.19969 | 0.0 | 3.11 Other | | 0.01091 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986 ave 2986 max 2986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117230 ave 117230 max 117230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117230 Ave neighs/atom = 58.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.400985779547, Press = -0.759639656121901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -17673.122 -17673.122 -17737.427 -17737.427 248.87029 248.87029 31736.064 31736.064 -1859.2204 -1859.2204 68000 -17674.373 -17674.373 -17738.44 -17738.44 247.94344 247.94344 31727.515 31727.515 -347.10478 -347.10478 Loop time of 6.36563 on 1 procs for 1000 steps with 2000 atoms Performance: 13.573 ns/day, 1.768 hours/ns, 157.094 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0814 | 6.0814 | 6.0814 | 0.0 | 95.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080205 | 0.080205 | 0.080205 | 0.0 | 1.26 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16323 | 0.16323 | 0.16323 | 0.0 | 2.56 Other | | 0.04073 | | | 0.64 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117164 ave 117164 max 117164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117164 Ave neighs/atom = 58.582 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.380737562031, Press = -0.449838519038465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -17674.373 -17674.373 -17738.44 -17738.44 247.94344 247.94344 31727.515 31727.515 -347.10478 -347.10478 69000 -17672.139 -17672.139 -17737.329 -17737.329 252.292 252.292 31721.85 31721.85 42.484087 42.484087 Loop time of 6.10947 on 1 procs for 1000 steps with 2000 atoms Performance: 14.142 ns/day, 1.697 hours/ns, 163.680 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8875 | 5.8875 | 5.8875 | 0.0 | 96.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060581 | 0.060581 | 0.060581 | 0.0 | 0.99 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13026 | 0.13026 | 0.13026 | 0.0 | 2.13 Other | | 0.03114 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2994 ave 2994 max 2994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117178 ave 117178 max 117178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117178 Ave neighs/atom = 58.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.373200558936, Press = -0.59538883631446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -17672.139 -17672.139 -17737.329 -17737.329 252.292 252.292 31721.85 31721.85 42.484087 42.484087 70000 -17676.321 -17676.321 -17740.113 -17740.113 246.88005 246.88005 31730.19 31730.19 -864.84596 -864.84596 Loop time of 5.62984 on 1 procs for 1000 steps with 2000 atoms Performance: 15.347 ns/day, 1.564 hours/ns, 177.625 timesteps/s 53.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4072 | 5.4072 | 5.4072 | 0.0 | 96.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059717 | 0.059717 | 0.059717 | 0.0 | 1.06 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13206 | 0.13206 | 0.13206 | 0.0 | 2.35 Other | | 0.0308 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2986 ave 2986 max 2986 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117150 ave 117150 max 117150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117150 Ave neighs/atom = 58.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.336127164638, Press = -1.12797803406823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -17676.321 -17676.321 -17740.113 -17740.113 246.88005 246.88005 31730.19 31730.19 -864.84596 -864.84596 71000 -17671.927 -17671.927 -17738.304 -17738.304 256.88257 256.88257 31722.88 31722.88 -286.57038 -286.57038 Loop time of 5.84276 on 1 procs for 1000 steps with 2000 atoms Performance: 14.788 ns/day, 1.623 hours/ns, 171.152 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5208 | 5.5208 | 5.5208 | 0.0 | 94.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059649 | 0.059649 | 0.059649 | 0.0 | 1.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.25153 | 0.25153 | 0.25153 | 0.0 | 4.30 Other | | 0.0108 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2967 ave 2967 max 2967 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117056 ave 117056 max 117056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117056 Ave neighs/atom = 58.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.320003139842, Press = -0.80393918099913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -17671.927 -17671.927 -17738.304 -17738.304 256.88257 256.88257 31722.88 31722.88 -286.57038 -286.57038 72000 -17671.687 -17671.687 -17737.869 -17737.869 256.13008 256.13008 31701.281 31701.281 2556.4979 2556.4979 Loop time of 5.94527 on 1 procs for 1000 steps with 2000 atoms Performance: 14.533 ns/day, 1.651 hours/ns, 168.201 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7242 | 5.7242 | 5.7242 | 0.0 | 96.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019322 | 0.019322 | 0.019322 | 0.0 | 0.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15087 | 0.15087 | 0.15087 | 0.0 | 2.54 Other | | 0.05083 | | | 0.86 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117170 ave 117170 max 117170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117170 Ave neighs/atom = 58.585 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.295377165481, Press = -0.663998571543766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -17671.687 -17671.687 -17737.869 -17737.869 256.13008 256.13008 31701.281 31701.281 2556.4979 2556.4979 73000 -17671.26 -17671.26 -17736.002 -17736.002 250.55822 250.55822 31728.174 31728.174 -901.95505 -901.95505 Loop time of 6.00156 on 1 procs for 1000 steps with 2000 atoms Performance: 14.396 ns/day, 1.667 hours/ns, 166.623 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8405 | 5.8405 | 5.8405 | 0.0 | 97.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019551 | 0.019551 | 0.019551 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13076 | 0.13076 | 0.13076 | 0.0 | 2.18 Other | | 0.01071 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2992 ave 2992 max 2992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117252 ave 117252 max 117252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117252 Ave neighs/atom = 58.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.297879396362, Press = -0.642938413099498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -17671.26 -17671.26 -17736.002 -17736.002 250.55822 250.55822 31728.174 31728.174 -901.95505 -901.95505 74000 -17673.193 -17673.193 -17738.848 -17738.848 254.08938 254.08938 31744.52 31744.52 -2755.2317 -2755.2317 Loop time of 6.04338 on 1 procs for 1000 steps with 2000 atoms Performance: 14.297 ns/day, 1.679 hours/ns, 165.470 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8111 | 5.8111 | 5.8111 | 0.0 | 96.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049689 | 0.049689 | 0.049689 | 0.0 | 0.82 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15172 | 0.15172 | 0.15172 | 0.0 | 2.51 Other | | 0.03089 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117210 ave 117210 max 117210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117210 Ave neighs/atom = 58.605 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.290214554958, Press = -1.2810638509108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -17673.193 -17673.193 -17738.848 -17738.848 254.08938 254.08938 31744.52 31744.52 -2755.2317 -2755.2317 75000 -17672.419 -17672.419 -17737.896 -17737.896 253.39948 253.39948 31738.679 31738.679 -2934.81 -2934.81 Loop time of 5.63877 on 1 procs for 1000 steps with 2000 atoms Performance: 15.322 ns/day, 1.566 hours/ns, 177.344 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4157 | 5.4157 | 5.4157 | 0.0 | 96.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019809 | 0.019809 | 0.019809 | 0.0 | 0.35 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17224 | 0.17224 | 0.17224 | 0.0 | 3.05 Other | | 0.03104 | | | 0.55 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2989 ave 2989 max 2989 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117080 ave 117080 max 117080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117080 Ave neighs/atom = 58.54 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.277638401802, Press = -0.689016302974955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -17672.419 -17672.419 -17737.896 -17737.896 253.39948 253.39948 31738.679 31738.679 -2934.81 -2934.81 76000 -17674.452 -17674.452 -17738.238 -17738.238 246.86162 246.86162 31725.962 31725.962 -256.38591 -256.38591 Loop time of 6.12034 on 1 procs for 1000 steps with 2000 atoms Performance: 14.117 ns/day, 1.700 hours/ns, 163.390 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8574 | 5.8574 | 5.8574 | 0.0 | 95.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019976 | 0.019976 | 0.019976 | 0.0 | 0.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 3.79 Other | | 0.01108 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117226 ave 117226 max 117226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117226 Ave neighs/atom = 58.613 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232190835854, Press = -0.233642493806189 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -17674.452 -17674.452 -17738.238 -17738.238 246.86162 246.86162 31725.962 31725.962 -256.38591 -256.38591 77000 -17671.796 -17671.796 -17738.663 -17738.663 258.7853 258.7853 31744.999 31744.999 -2836.7458 -2836.7458 Loop time of 5.43286 on 1 procs for 1000 steps with 2000 atoms Performance: 15.903 ns/day, 1.509 hours/ns, 184.065 timesteps/s 56.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.1899 | 5.1899 | 5.1899 | 0.0 | 95.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019897 | 0.019897 | 0.019897 | 0.0 | 0.37 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19203 | 0.19203 | 0.19203 | 0.0 | 3.53 Other | | 0.03105 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2984 ave 2984 max 2984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117222 ave 117222 max 117222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117222 Ave neighs/atom = 58.611 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.236601463745, Press = -0.352226600328205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -17671.796 -17671.796 -17738.663 -17738.663 258.7853 258.7853 31744.999 31744.999 -2836.7458 -2836.7458 78000 -17672.818 -17672.818 -17738.609 -17738.609 254.61647 254.61647 31739.871 31739.871 -2244.8379 -2244.8379 Loop time of 5.90887 on 1 procs for 1000 steps with 2000 atoms Performance: 14.622 ns/day, 1.641 hours/ns, 169.237 timesteps/s 49.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5962 | 5.5962 | 5.5962 | 0.0 | 94.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039438 | 0.039438 | 0.039438 | 0.0 | 0.67 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2427 | 0.2427 | 0.2427 | 0.0 | 4.11 Other | | 0.03055 | | | 0.52 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117068 ave 117068 max 117068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117068 Ave neighs/atom = 58.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.247652562918, Press = -0.45866028614787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -17672.818 -17672.818 -17738.609 -17738.609 254.61647 254.61647 31739.871 31739.871 -2244.8379 -2244.8379 79000 -17674.254 -17674.254 -17736.561 -17736.561 241.13439 241.13439 31717.362 31717.362 228.16123 228.16123 Loop time of 5.10666 on 1 procs for 1000 steps with 2000 atoms Performance: 16.919 ns/day, 1.419 hours/ns, 195.823 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9197 | 4.9197 | 4.9197 | 0.0 | 96.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039506 | 0.039506 | 0.039506 | 0.0 | 0.77 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13672 | 0.13672 | 0.13672 | 0.0 | 2.68 Other | | 0.01072 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2977 ave 2977 max 2977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117146 ave 117146 max 117146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117146 Ave neighs/atom = 58.573 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.267512676064, Press = -0.579140829237469 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -17674.254 -17674.254 -17736.561 -17736.561 241.13439 241.13439 31717.362 31717.362 228.16123 228.16123 80000 -17671.829 -17671.829 -17736.719 -17736.719 251.1337 251.1337 31724.334 31724.334 -267.11062 -267.11062 Loop time of 5.23289 on 1 procs for 1000 steps with 2000 atoms Performance: 16.511 ns/day, 1.454 hours/ns, 191.099 timesteps/s 56.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.092 | 5.092 | 5.092 | 0.0 | 97.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019408 | 0.019408 | 0.019408 | 0.0 | 0.37 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.090678 | 0.090678 | 0.090678 | 0.0 | 1.73 Other | | 0.03074 | | | 0.59 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2979 ave 2979 max 2979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117324 ave 117324 max 117324 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117324 Ave neighs/atom = 58.662 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.245619813298, Press = -0.881105702261432 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -17671.829 -17671.829 -17736.719 -17736.719 251.1337 251.1337 31724.334 31724.334 -267.11062 -267.11062 81000 -17674.676 -17674.676 -17740.38 -17740.38 254.28101 254.28101 31714.111 31714.111 1529.6934 1529.6934 Loop time of 6.03718 on 1 procs for 1000 steps with 2000 atoms Performance: 14.311 ns/day, 1.677 hours/ns, 165.640 timesteps/s 49.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8345 | 5.8345 | 5.8345 | 0.0 | 96.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10028 | 0.10028 | 0.10028 | 0.0 | 1.66 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.091394 | 0.091394 | 0.091394 | 0.0 | 1.51 Other | | 0.01097 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2979 ave 2979 max 2979 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117198 ave 117198 max 117198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117198 Ave neighs/atom = 58.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.23353709937, Press = -0.634426827846263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -17674.676 -17674.676 -17740.38 -17740.38 254.28101 254.28101 31714.111 31714.111 1529.6934 1529.6934 82000 -17671.24 -17671.24 -17737.104 -17737.104 254.90001 254.90001 31723.722 31723.722 171.45921 171.45921 Loop time of 4.83486 on 1 procs for 1000 steps with 2000 atoms Performance: 17.870 ns/day, 1.343 hours/ns, 206.831 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6529 | 4.6529 | 4.6529 | 0.0 | 96.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019596 | 0.019596 | 0.019596 | 0.0 | 0.41 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15179 | 0.15179 | 0.15179 | 0.0 | 3.14 Other | | 0.01055 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2978 ave 2978 max 2978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117152 ave 117152 max 117152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117152 Ave neighs/atom = 58.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.238440395392, Press = -0.203475479938891 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -17671.24 -17671.24 -17737.104 -17737.104 254.90001 254.90001 31723.722 31723.722 171.45921 171.45921 83000 -17672.261 -17672.261 -17737.807 -17737.807 253.67265 253.67265 31741.264 31741.264 -2498.5691 -2498.5691 Loop time of 4.45736 on 1 procs for 1000 steps with 2000 atoms Performance: 19.384 ns/day, 1.238 hours/ns, 224.348 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.306 | 4.306 | 4.306 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019348 | 0.019348 | 0.019348 | 0.0 | 0.43 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 0.11116 | 0.11116 | 0.11116 | 0.0 | 2.49 Other | | 0.02076 | | | 0.47 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117198 ave 117198 max 117198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117198 Ave neighs/atom = 58.599 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.238627965207, Press = -1.00482767832683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -17672.261 -17672.261 -17737.807 -17737.807 253.67265 253.67265 31741.264 31741.264 -2498.5691 -2498.5691 84000 -17673.241 -17673.241 -17739.622 -17739.622 256.90251 256.90251 31748.343 31748.343 -2547.8448 -2547.8448 Loop time of 5.93601 on 1 procs for 1000 steps with 2000 atoms Performance: 14.555 ns/day, 1.649 hours/ns, 168.463 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.774 | 5.774 | 5.774 | 0.0 | 97.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019823 | 0.019823 | 0.019823 | 0.0 | 0.33 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13129 | 0.13129 | 0.13129 | 0.0 | 2.21 Other | | 0.01089 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117138 ave 117138 max 117138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117138 Ave neighs/atom = 58.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.274371501707, Press = -0.645191473928395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -17673.241 -17673.241 -17739.622 -17739.622 256.90251 256.90251 31748.343 31748.343 -2547.8448 -2547.8448 85000 -17669.902 -17669.902 -17735.491 -17735.491 253.83649 253.83649 31752.433 31752.433 -4155.1145 -4155.1145 Loop time of 6.08541 on 1 procs for 1000 steps with 2000 atoms Performance: 14.198 ns/day, 1.690 hours/ns, 164.327 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8388 | 5.8388 | 5.8388 | 0.0 | 95.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040425 | 0.040425 | 0.040425 | 0.0 | 0.66 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.17514 | 0.17514 | 0.17514 | 0.0 | 2.88 Other | | 0.03105 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117058 ave 117058 max 117058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117058 Ave neighs/atom = 58.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.285104443153, Press = -0.573093413369478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -17669.902 -17669.902 -17735.491 -17735.491 253.83649 253.83649 31752.433 31752.433 -4155.1145 -4155.1145 86000 -17673.147 -17673.147 -17738.981 -17738.981 254.78522 254.78522 31750.55 31750.55 -3274.9103 -3274.9103 Loop time of 5.45637 on 1 procs for 1000 steps with 2000 atoms Performance: 15.835 ns/day, 1.516 hours/ns, 183.272 timesteps/s 55.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2318 | 5.2318 | 5.2318 | 0.0 | 95.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060695 | 0.060695 | 0.060695 | 0.0 | 1.11 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13292 | 0.13292 | 0.13292 | 0.0 | 2.44 Other | | 0.03095 | | | 0.57 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2988 ave 2988 max 2988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117126 ave 117126 max 117126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117126 Ave neighs/atom = 58.563 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.261373180382, Press = -0.369557371044501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -17673.147 -17673.147 -17738.981 -17738.981 254.78522 254.78522 31750.55 31750.55 -3274.9103 -3274.9103 87000 -17671.97 -17671.97 -17736.672 -17736.672 250.40308 250.40308 31746.343 31746.343 -3590.2281 -3590.2281 Loop time of 5.51512 on 1 procs for 1000 steps with 2000 atoms Performance: 15.666 ns/day, 1.532 hours/ns, 181.320 timesteps/s 55.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3335 | 5.3335 | 5.3335 | 0.0 | 96.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037458 | 0.037458 | 0.037458 | 0.0 | 0.68 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13318 | 0.13318 | 0.13318 | 0.0 | 2.41 Other | | 0.01093 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3001 ave 3001 max 3001 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117114 ave 117114 max 117114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117114 Ave neighs/atom = 58.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25297537769, Press = -0.355154639681585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -17671.97 -17671.97 -17736.672 -17736.672 250.40308 250.40308 31746.343 31746.343 -3590.2281 -3590.2281 88000 -17672.452 -17672.452 -17738.955 -17738.955 257.3741 257.3741 31748.114 31748.114 -3274.679 -3274.679 Loop time of 5.97295 on 1 procs for 1000 steps with 2000 atoms Performance: 14.465 ns/day, 1.659 hours/ns, 167.421 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6917 | 5.6917 | 5.6917 | 0.0 | 95.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079529 | 0.079529 | 0.079529 | 0.0 | 1.33 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19105 | 0.19105 | 0.19105 | 0.0 | 3.20 Other | | 0.01065 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2976 ave 2976 max 2976 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117182 ave 117182 max 117182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117182 Ave neighs/atom = 58.591 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.248704780895, Press = -0.223974712237543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -17672.452 -17672.452 -17738.955 -17738.955 257.3741 257.3741 31748.114 31748.114 -3274.679 -3274.679 89000 -17672.939 -17672.939 -17738.005 -17738.005 251.81222 251.81222 31741.464 31741.464 -2204.8061 -2204.8061 Loop time of 4.94854 on 1 procs for 1000 steps with 2000 atoms Performance: 17.460 ns/day, 1.375 hours/ns, 202.080 timesteps/s 60.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6871 | 4.6871 | 4.6871 | 0.0 | 94.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059722 | 0.059722 | 0.059722 | 0.0 | 1.21 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19065 | 0.19065 | 0.19065 | 0.0 | 3.85 Other | | 0.01101 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117118 ave 117118 max 117118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117118 Ave neighs/atom = 58.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.253705491544, Press = -0.302213286172444 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -17672.939 -17672.939 -17738.005 -17738.005 251.81222 251.81222 31741.464 31741.464 -2204.8061 -2204.8061 90000 -17669.88 -17669.88 -17734.78 -17734.78 251.17144 251.17144 31733.595 31733.595 -1723.3702 -1723.3702 Loop time of 5.56798 on 1 procs for 1000 steps with 2000 atoms Performance: 15.517 ns/day, 1.547 hours/ns, 179.598 timesteps/s 54.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3312 | 5.3312 | 5.3312 | 0.0 | 95.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019989 | 0.019989 | 0.019989 | 0.0 | 0.36 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.18587 | 0.18587 | 0.18587 | 0.0 | 3.34 Other | | 0.03093 | | | 0.56 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117150 ave 117150 max 117150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117150 Ave neighs/atom = 58.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.25100213114, Press = -0.410102667614099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -17669.88 -17669.88 -17734.78 -17734.78 251.17144 251.17144 31733.595 31733.595 -1723.3702 -1723.3702 91000 -17671.874 -17671.874 -17738.3 -17738.3 257.07789 257.07789 31740.416 31740.416 -2604.5327 -2604.5327 Loop time of 5.97758 on 1 procs for 1000 steps with 2000 atoms Performance: 14.454 ns/day, 1.660 hours/ns, 167.292 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6255 | 5.6255 | 5.6255 | 0.0 | 94.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059833 | 0.059833 | 0.059833 | 0.0 | 1.00 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.2515 | 0.2515 | 0.2515 | 0.0 | 4.21 Other | | 0.04073 | | | 0.68 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2972 ave 2972 max 2972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117232 ave 117232 max 117232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117232 Ave neighs/atom = 58.616 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.239856744152, Press = -0.685239255040241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -17671.874 -17671.874 -17738.3 -17738.3 257.07789 257.07789 31740.416 31740.416 -2604.5327 -2604.5327 92000 -17670.951 -17670.951 -17737.209 -17737.209 256.4229 256.4229 31714.763 31714.763 776.85789 776.85789 Loop time of 4.90188 on 1 procs for 1000 steps with 2000 atoms Performance: 17.626 ns/day, 1.362 hours/ns, 204.004 timesteps/s 61.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.6608 | 4.6608 | 4.6608 | 0.0 | 95.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039552 | 0.039552 | 0.039552 | 0.0 | 0.81 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19088 | 0.19088 | 0.19088 | 0.0 | 3.89 Other | | 0.01062 | | | 0.22 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117138 ave 117138 max 117138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117138 Ave neighs/atom = 58.569 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.218060115959, Press = -0.301717466917273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -17670.951 -17670.951 -17737.209 -17737.209 256.4229 256.4229 31714.763 31714.763 776.85789 776.85789 93000 -17671.846 -17671.846 -17737.904 -17737.904 255.65043 255.65043 31721.791 31721.791 -449.59484 -449.59484 Loop time of 5.91593 on 1 procs for 1000 steps with 2000 atoms Performance: 14.605 ns/day, 1.643 hours/ns, 169.035 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7151 | 5.7151 | 5.7151 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039374 | 0.039374 | 0.039374 | 0.0 | 0.67 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15062 | 0.15062 | 0.15062 | 0.0 | 2.55 Other | | 0.01076 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117168 ave 117168 max 117168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117168 Ave neighs/atom = 58.584 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.2024449198, Press = -0.332535436940842 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -17671.846 -17671.846 -17737.904 -17737.904 255.65043 255.65043 31721.791 31721.791 -449.59484 -449.59484 94000 -17675.931 -17675.931 -17740.582 -17740.582 250.20958 250.20958 31755.447 31755.447 -3607.3567 -3607.3567 Loop time of 5.62672 on 1 procs for 1000 steps with 2000 atoms Performance: 15.355 ns/day, 1.563 hours/ns, 177.723 timesteps/s 51.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.3979 | 5.3979 | 5.3979 | 0.0 | 95.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019035 | 0.019035 | 0.019035 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19937 | 0.19937 | 0.19937 | 0.0 | 3.54 Other | | 0.01042 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117178 ave 117178 max 117178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117178 Ave neighs/atom = 58.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.192042856018, Press = -0.333277261385067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -17675.931 -17675.931 -17740.582 -17740.582 250.20958 250.20958 31755.447 31755.447 -3607.3567 -3607.3567 95000 -17672.458 -17672.458 -17736.704 -17736.704 248.63875 248.63875 31731.048 31731.048 -1689.3575 -1689.3575 Loop time of 5.9642 on 1 procs for 1000 steps with 2000 atoms Performance: 14.486 ns/day, 1.657 hours/ns, 167.667 timesteps/s 50.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7428 | 5.7428 | 5.7428 | 0.0 | 96.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079348 | 0.079348 | 0.079348 | 0.0 | 1.33 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.13135 | 0.13135 | 0.13135 | 0.0 | 2.20 Other | | 0.01069 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117004 ave 117004 max 117004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117004 Ave neighs/atom = 58.502 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.17832178193, Press = -0.327376842114888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -17672.458 -17672.458 -17736.704 -17736.704 248.63875 248.63875 31731.048 31731.048 -1689.3575 -1689.3575 96000 -17673.728 -17673.728 -17738.905 -17738.905 252.24228 252.24228 31734.294 31734.294 -1315.1031 -1315.1031 Loop time of 6.06574 on 1 procs for 1000 steps with 2000 atoms Performance: 14.244 ns/day, 1.685 hours/ns, 164.860 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7832 | 5.7832 | 5.7832 | 0.0 | 95.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019804 | 0.019804 | 0.019804 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.23187 | 0.23187 | 0.23187 | 0.0 | 3.82 Other | | 0.03087 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3003 ave 3003 max 3003 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117258 ave 117258 max 117258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117258 Ave neighs/atom = 58.629 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152850887855, Press = -0.359930028739751 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -17673.728 -17673.728 -17738.905 -17738.905 252.24228 252.24228 31734.294 31734.294 -1315.1031 -1315.1031 97000 -17672.169 -17672.169 -17737.564 -17737.564 253.08469 253.08469 31763.201 31763.201 -5185.7553 -5185.7553 Loop time of 5.99543 on 1 procs for 1000 steps with 2000 atoms Performance: 14.411 ns/day, 1.665 hours/ns, 166.794 timesteps/s 49.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8182 | 5.8182 | 5.8182 | 0.0 | 97.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039213 | 0.039213 | 0.039213 | 0.0 | 0.65 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.12716 | 0.12716 | 0.12716 | 0.0 | 2.12 Other | | 0.0108 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2966 ave 2966 max 2966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117114 ave 117114 max 117114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117114 Ave neighs/atom = 58.557 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.151927624422, Press = -0.427453995242394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -17672.169 -17672.169 -17737.564 -17737.564 253.08469 253.08469 31763.201 31763.201 -5185.7553 -5185.7553 98000 -17670.767 -17670.767 -17735.858 -17735.858 251.91091 251.91091 31738.852 31738.852 -3155.0425 -3155.0425 Loop time of 5.51373 on 1 procs for 1000 steps with 2000 atoms Performance: 15.670 ns/day, 1.532 hours/ns, 181.365 timesteps/s 54.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2909 | 5.2909 | 5.2909 | 0.0 | 95.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059509 | 0.059509 | 0.059509 | 0.0 | 1.08 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 2.76 Other | | 0.01137 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2974 ave 2974 max 2974 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117078 ave 117078 max 117078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117078 Ave neighs/atom = 58.539 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.135336307098, Press = -0.39913663857548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -17670.767 -17670.767 -17735.858 -17735.858 251.91091 251.91091 31738.852 31738.852 -3155.0425 -3155.0425 99000 -17674.108 -17674.108 -17739.207 -17739.207 251.94044 251.94044 31736.388 31736.388 -1436.2339 -1436.2339 Loop time of 5.23185 on 1 procs for 1000 steps with 2000 atoms Performance: 16.514 ns/day, 1.453 hours/ns, 191.137 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.9492 | 4.9492 | 4.9492 | 0.0 | 94.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05928 | 0.05928 | 0.05928 | 0.0 | 1.13 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.17252 | 0.17252 | 0.17252 | 0.0 | 3.30 Other | | 0.05087 | | | 0.97 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117192 ave 117192 max 117192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117192 Ave neighs/atom = 58.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.140687329285, Press = -0.309466537970431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -17674.108 -17674.108 -17739.207 -17739.207 251.94044 251.94044 31736.388 31736.388 -1436.2339 -1436.2339 100000 -17672.016 -17672.016 -17737.736 -17737.736 254.34387 254.34387 31751.674 31751.674 -3764.6648 -3764.6648 Loop time of 5.83805 on 1 procs for 1000 steps with 2000 atoms Performance: 14.799 ns/day, 1.622 hours/ns, 171.290 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.5334 | 5.5334 | 5.5334 | 0.0 | 94.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01961 | 0.01961 | 0.01961 | 0.0 | 0.34 Output | 0.0031369 | 0.0031369 | 0.0031369 | 0.0 | 0.05 Modify | 0.25117 | 0.25117 | 0.25117 | 0.0 | 4.30 Other | | 0.03074 | | | 0.53 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2982 ave 2982 max 2982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117122 ave 117122 max 117122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117122 Ave neighs/atom = 58.561 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.163081484507, Press = -0.449601842306274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -17672.016 -17672.016 -17737.736 -17737.736 254.34387 254.34387 31751.674 31751.674 -3764.6648 -3764.6648 101000 -17671.096 -17671.096 -17737.859 -17737.859 258.37857 258.37857 31750.599 31750.599 -3576.4994 -3576.4994 Loop time of 4.91606 on 1 procs for 1000 steps with 2000 atoms Performance: 17.575 ns/day, 1.366 hours/ns, 203.415 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.7356 | 4.7356 | 4.7356 | 0.0 | 96.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019378 | 0.019378 | 0.019378 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13044 | 0.13044 | 0.13044 | 0.0 | 2.65 Other | | 0.03065 | | | 0.62 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2991 ave 2991 max 2991 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117118 ave 117118 max 117118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117118 Ave neighs/atom = 58.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174450879608, Press = -0.669540924963113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -17671.096 -17671.096 -17737.859 -17737.859 258.37857 258.37857 31750.599 31750.599 -3576.4994 -3576.4994 102000 -17673.513 -17673.513 -17738.399 -17738.399 251.11464 251.11464 31749.679 31749.679 -3409.1936 -3409.1936 Loop time of 5.64623 on 1 procs for 1000 steps with 2000 atoms Performance: 15.302 ns/day, 1.568 hours/ns, 177.109 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.2999 | 5.2999 | 5.2999 | 0.0 | 93.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075652 | 0.075652 | 0.075652 | 0.0 | 1.34 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.23992 | 0.23992 | 0.23992 | 0.0 | 4.25 Other | | 0.03069 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2968 ave 2968 max 2968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117108 ave 117108 max 117108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117108 Ave neighs/atom = 58.554 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.189400487883, Press = -0.601002665473091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -17673.513 -17673.513 -17738.399 -17738.399 251.11464 251.11464 31749.679 31749.679 -3409.1936 -3409.1936 103000 -17671.956 -17671.956 -17737.748 -17737.748 254.62055 254.62055 31747.06 31747.06 -3239.2144 -3239.2144 Loop time of 4.21109 on 1 procs for 1000 steps with 2000 atoms Performance: 20.517 ns/day, 1.170 hours/ns, 237.468 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0041 | 4.0041 | 4.0041 | 0.0 | 95.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028835 | 0.028835 | 0.028835 | 0.0 | 0.68 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.16749 | 0.16749 | 0.16749 | 0.0 | 3.98 Other | | 0.01059 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117098 ave 117098 max 117098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117098 Ave neighs/atom = 58.549 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.182814124136, Press = -0.734233373386994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -17671.956 -17671.956 -17737.748 -17737.748 254.62055 254.62055 31747.06 31747.06 -3239.2144 -3239.2144 104000 -17675.705 -17675.705 -17738.766 -17738.766 244.05397 244.05397 31736.243 31736.243 -1880.0214 -1880.0214 Loop time of 4.29702 on 1 procs for 1000 steps with 2000 atoms Performance: 20.107 ns/day, 1.194 hours/ns, 232.719 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 4.0802 | 4.0802 | 4.0802 | 0.0 | 94.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03939 | 0.03939 | 0.03939 | 0.0 | 0.92 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.16662 | 0.16662 | 0.16662 | 0.0 | 3.88 Other | | 0.01083 | | | 0.25 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117144 ave 117144 max 117144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117144 Ave neighs/atom = 58.572 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158856645823, Press = -0.480839506112516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -17675.705 -17675.705 -17738.766 -17738.766 244.05397 244.05397 31736.243 31736.243 -1880.0214 -1880.0214 105000 -17673.216 -17673.216 -17738.162 -17738.162 251.3474 251.3474 31717.515 31717.515 844.26661 844.26661 Loop time of 6.00445 on 1 procs for 1000 steps with 2000 atoms Performance: 14.389 ns/day, 1.668 hours/ns, 166.543 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.8636 | 5.8636 | 5.8636 | 0.0 | 97.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019346 | 0.019346 | 0.019346 | 0.0 | 0.32 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.090818 | 0.090818 | 0.090818 | 0.0 | 1.51 Other | | 0.03066 | | | 0.51 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2993 ave 2993 max 2993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117124 ave 117124 max 117124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117124 Ave neighs/atom = 58.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.165175193262, Press = -0.271421321850004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -17673.216 -17673.216 -17738.162 -17738.162 251.3474 251.3474 31717.515 31717.515 844.26661 844.26661 106000 -17671.042 -17671.042 -17738.376 -17738.376 260.59002 260.59002 31737.417 31737.417 -1642.2978 -1642.2978 Loop time of 5.66475 on 1 procs for 1000 steps with 2000 atoms Performance: 15.252 ns/day, 1.574 hours/ns, 176.530 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.4102 | 5.4102 | 5.4102 | 0.0 | 95.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059561 | 0.059561 | 0.059561 | 0.0 | 1.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16428 | 0.16428 | 0.16428 | 0.0 | 2.90 Other | | 0.03069 | | | 0.54 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2990 ave 2990 max 2990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117142 ave 117142 max 117142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117142 Ave neighs/atom = 58.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.158117858783, Press = -0.21487811493731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -17671.042 -17671.042 -17738.376 -17738.376 260.59002 260.59002 31737.417 31737.417 -1642.2978 -1642.2978 107000 -17672.302 -17672.302 -17737.989 -17737.989 254.2148 254.2148 31730.448 31730.448 -1313.3872 -1313.3872 Loop time of 5.98523 on 1 procs for 1000 steps with 2000 atoms Performance: 14.436 ns/day, 1.663 hours/ns, 167.078 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.6744 | 5.6744 | 5.6744 | 0.0 | 94.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059252 | 0.059252 | 0.059252 | 0.0 | 0.99 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.24069 | 0.24069 | 0.24069 | 0.0 | 4.02 Other | | 0.01084 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2987 ave 2987 max 2987 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117124 ave 117124 max 117124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117124 Ave neighs/atom = 58.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.161973946521, Press = -0.524389277911109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -17672.302 -17672.302 -17737.989 -17737.989 254.2148 254.2148 31730.448 31730.448 -1313.3872 -1313.3872 108000 -17674.647 -17674.647 -17738.706 -17738.706 247.91756 247.91756 31719.249 31719.249 277.29963 277.29963 Loop time of 6.33819 on 1 procs for 1000 steps with 2000 atoms Performance: 13.632 ns/day, 1.761 hours/ns, 157.774 timesteps/s 46.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1188 | 6.1188 | 6.1188 | 0.0 | 96.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039327 | 0.039327 | 0.039327 | 0.0 | 0.62 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14944 | 0.14944 | 0.14944 | 0.0 | 2.36 Other | | 0.03061 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117142 ave 117142 max 117142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117142 Ave neighs/atom = 58.571 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.162227779543, Press = -0.753691618953502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -17674.647 -17674.647 -17738.706 -17738.706 247.91756 247.91756 31719.249 31719.249 277.29963 277.29963 109000 -17672.596 -17672.596 -17738.232 -17738.232 254.02115 254.02115 31746.644 31746.644 -3250.1392 -3250.1392 Loop time of 6.41586 on 1 procs for 1000 steps with 2000 atoms Performance: 13.467 ns/day, 1.782 hours/ns, 155.864 timesteps/s 46.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1341 | 6.1341 | 6.1341 | 0.0 | 95.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019504 | 0.019504 | 0.019504 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23152 | 0.23152 | 0.23152 | 0.0 | 3.61 Other | | 0.03071 | | | 0.48 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117150 ave 117150 max 117150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117150 Ave neighs/atom = 58.575 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.154027068102, Press = -0.763731300702669 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -17672.596 -17672.596 -17738.232 -17738.232 254.02115 254.02115 31746.644 31746.644 -3250.1392 -3250.1392 110000 -17673.975 -17673.975 -17738.465 -17738.465 249.5837 249.5837 31754.538 31754.538 -4069.764 -4069.764 Loop time of 6.75484 on 1 procs for 1000 steps with 2000 atoms Performance: 12.791 ns/day, 1.876 hours/ns, 148.042 timesteps/s 44.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.4504 | 6.4504 | 6.4504 | 0.0 | 95.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039415 | 0.039415 | 0.039415 | 0.0 | 0.58 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.23423 | 0.23423 | 0.23423 | 0.0 | 3.47 Other | | 0.0308 | | | 0.46 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2980 ave 2980 max 2980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117152 ave 117152 max 117152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117152 Ave neighs/atom = 58.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.154882829338, Press = -0.563105686645154 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -17673.975 -17673.975 -17738.465 -17738.465 249.5837 249.5837 31754.538 31754.538 -4069.764 -4069.764 111000 -17670.883 -17670.883 -17737.044 -17737.044 256.04882 256.04882 31723.663 31723.663 -338.71487 -338.71487 Loop time of 6.76181 on 1 procs for 1000 steps with 2000 atoms Performance: 12.778 ns/day, 1.878 hours/ns, 147.889 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5454 | 6.5454 | 6.5454 | 0.0 | 96.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054636 | 0.054636 | 0.054636 | 0.0 | 0.81 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15108 | 0.15108 | 0.15108 | 0.0 | 2.23 Other | | 0.01063 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2969 ave 2969 max 2969 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117016 ave 117016 max 117016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117016 Ave neighs/atom = 58.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174194316728, Press = -0.378786153068851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -17670.883 -17670.883 -17737.044 -17737.044 256.04882 256.04882 31723.663 31723.663 -338.71487 -338.71487 112000 -17672.9 -17672.9 -17737.455 -17737.455 249.83367 249.83367 31742.407 31742.407 -2485.7918 -2485.7918 Loop time of 6.6087 on 1 procs for 1000 steps with 2000 atoms Performance: 13.074 ns/day, 1.836 hours/ns, 151.316 timesteps/s 44.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3882 | 6.3882 | 6.3882 | 0.0 | 96.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039263 | 0.039263 | 0.039263 | 0.0 | 0.59 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.17048 | 0.17048 | 0.17048 | 0.0 | 2.58 Other | | 0.01069 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2970 ave 2970 max 2970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117166 ave 117166 max 117166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117166 Ave neighs/atom = 58.583 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.186309897397, Press = -0.625957879105989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -17672.9 -17672.9 -17737.455 -17737.455 249.83367 249.83367 31742.407 31742.407 -2485.7918 -2485.7918 113000 -17675.478 -17675.478 -17738.714 -17738.714 244.73117 244.73117 31735.374 31735.374 -1730.8491 -1730.8491 Loop time of 6.58739 on 1 procs for 1000 steps with 2000 atoms Performance: 13.116 ns/day, 1.830 hours/ns, 151.805 timesteps/s 45.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2069 | 6.2069 | 6.2069 | 0.0 | 94.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039354 | 0.039354 | 0.039354 | 0.0 | 0.60 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.29041 | 0.29041 | 0.29041 | 0.0 | 4.41 Other | | 0.05069 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2973 ave 2973 max 2973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117148 ave 117148 max 117148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117148 Ave neighs/atom = 58.574 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.184555199868, Press = -0.602701205647446 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -17675.478 -17675.478 -17738.714 -17738.714 244.73117 244.73117 31735.374 31735.374 -1730.8491 -1730.8491 114000 -17672.381 -17672.381 -17736.985 -17736.985 250.02146 250.02146 31710.196 31710.196 1729.246 1729.246 Loop time of 5.9168 on 1 procs for 1000 steps with 2000 atoms Performance: 14.602 ns/day, 1.644 hours/ns, 169.010 timesteps/s 50.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 5.7162 | 5.7162 | 5.7162 | 0.0 | 96.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039308 | 0.039308 | 0.039308 | 0.0 | 0.66 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.15081 | 0.15081 | 0.15081 | 0.0 | 2.55 Other | | 0.01048 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3002 ave 3002 max 3002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117076 ave 117076 max 117076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117076 Ave neighs/atom = 58.538 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.174655993698, Press = -0.543420311897099 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -17672.381 -17672.381 -17736.985 -17736.985 250.02146 250.02146 31710.196 31710.196 1729.246 1729.246 115000 -17675.043 -17675.043 -17740.121 -17740.121 251.85625 251.85625 31709.922 31709.922 1512.2052 1512.2052 Loop time of 6.24473 on 1 procs for 1000 steps with 2000 atoms Performance: 13.836 ns/day, 1.735 hours/ns, 160.135 timesteps/s 47.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.0058 | 6.0058 | 6.0058 | 0.0 | 96.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0192 | 0.0192 | 0.0192 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.19883 | 0.19883 | 0.19883 | 0.0 | 3.18 Other | | 0.0209 | | | 0.33 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2993 ave 2993 max 2993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117218 ave 117218 max 117218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117218 Ave neighs/atom = 58.609 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.148828752392, Press = -0.403615550510339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -17675.043 -17675.043 -17740.121 -17740.121 251.85625 251.85625 31709.922 31709.922 1512.2052 1512.2052 116000 -17673.841 -17673.841 -17738.848 -17738.848 251.58083 251.58083 31728.28 31728.28 -258.62556 -258.62556 Loop time of 6.49588 on 1 procs for 1000 steps with 2000 atoms Performance: 13.301 ns/day, 1.804 hours/ns, 153.944 timesteps/s 45.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2745 | 6.2745 | 6.2745 | 0.0 | 96.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019019 | 0.019019 | 0.019019 | 0.0 | 0.29 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.19184 | 0.19184 | 0.19184 | 0.0 | 2.95 Other | | 0.0105 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2994 ave 2994 max 2994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117152 ave 117152 max 117152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117152 Ave neighs/atom = 58.576 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.150777293949, Press = -0.428781293221105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -17673.841 -17673.841 -17738.848 -17738.848 251.58083 251.58083 31728.28 31728.28 -258.62556 -258.62556 117000 -17669.886 -17669.886 -17736.82 -17736.82 259.03874 259.03874 31712.386 31712.386 1049.8317 1049.8317 Loop time of 6.56588 on 1 procs for 1000 steps with 2000 atoms Performance: 13.159 ns/day, 1.824 hours/ns, 152.303 timesteps/s 45.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.2936 | 6.2936 | 6.2936 | 0.0 | 95.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059663 | 0.059663 | 0.059663 | 0.0 | 0.91 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.16168 | 0.16168 | 0.16168 | 0.0 | 2.46 Other | | 0.05084 | | | 0.77 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2971 ave 2971 max 2971 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117088 ave 117088 max 117088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117088 Ave neighs/atom = 58.544 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.155727534397, Press = -0.33155353457037 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -17669.886 -17669.886 -17736.82 -17736.82 259.03874 259.03874 31712.386 31712.386 1049.8317 1049.8317 118000 -17673.171 -17673.171 -17738.041 -17738.041 251.05327 251.05327 31716.382 31716.382 754.18971 754.18971 Loop time of 6.50579 on 1 procs for 1000 steps with 2000 atoms Performance: 13.280 ns/day, 1.807 hours/ns, 153.709 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3226 | 6.3226 | 6.3226 | 0.0 | 97.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040074 | 0.040074 | 0.040074 | 0.0 | 0.62 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.13234 | 0.13234 | 0.13234 | 0.0 | 2.03 Other | | 0.01072 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2981 ave 2981 max 2981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117214 ave 117214 max 117214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117214 Ave neighs/atom = 58.607 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.173071021114, Press = -0.311942077278711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -17673.171 -17673.171 -17738.041 -17738.041 251.05327 251.05327 31716.382 31716.382 754.18971 754.18971 119000 -17671.257 -17671.257 -17739.381 -17739.381 263.64717 263.64717 31731.277 31731.277 -933.77392 -933.77392 Loop time of 6.60163 on 1 procs for 1000 steps with 2000 atoms Performance: 13.088 ns/day, 1.834 hours/ns, 151.478 timesteps/s 44.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.3616 | 6.3616 | 6.3616 | 0.0 | 96.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037716 | 0.037716 | 0.037716 | 0.0 | 0.57 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.19158 | 0.19158 | 0.19158 | 0.0 | 2.90 Other | | 0.01069 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3012 ave 3012 max 3012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117140 ave 117140 max 117140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117140 Ave neighs/atom = 58.57 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.163047567391, Press = -0.473970125506977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -17671.257 -17671.257 -17739.381 -17739.381 263.64717 263.64717 31731.277 31731.277 -933.77392 -933.77392 120000 -17670.467 -17670.467 -17737.685 -17737.685 260.13737 260.13737 31744.005 31744.005 -2682.4839 -2682.4839 Loop time of 6.80958 on 1 procs for 1000 steps with 2000 atoms Performance: 12.688 ns/day, 1.892 hours/ns, 146.852 timesteps/s 43.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.5582 | 6.5582 | 6.5582 | 0.0 | 96.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.019398 | 0.019398 | 0.019398 | 0.0 | 0.28 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.22124 | 0.22124 | 0.22124 | 0.0 | 3.25 Other | | 0.01072 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2985 ave 2985 max 2985 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117130 ave 117130 max 117130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117130 Ave neighs/atom = 58.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.156394794305, Press = -0.607338430558312 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.7 | 3.7 | 3.7 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -17670.467 -17670.467 -17737.685 -17737.685 260.13737 260.13737 31744.005 31744.005 -2682.4839 -2682.4839 121000 -17675.386 -17675.386 -17740.167 -17740.167 250.70679 250.70679 31746.298 31746.298 -2611.1373 -2611.1373 Loop time of 6.49861 on 1 procs for 1000 steps with 2000 atoms Performance: 13.295 ns/day, 1.805 hours/ns, 153.879 timesteps/s 46.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 6.1873 | 6.1873 | 6.1873 | 0.0 | 95.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.01926 | 0.01926 | 0.01926 | 0.0 | 0.30 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.28141 | 0.28141 | 0.28141 | 0.0 | 4.33 Other | | 0.01063 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2993 ave 2993 max 2993 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 117130 ave 117130 max 117130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 117130 Ave neighs/atom = 58.565 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 31722.3771825743 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0