# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.044650822877884*${_u_distance} variable latticeconst_converted equal 4.044650822877884*1 lattice fcc ${latticeconst_converted} lattice fcc 4.04465082287788 Lattice spacing in x,y,z = 4.0446508 4.0446508 4.0446508 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.446508 40.446508 40.446508) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 26.981538*${_u_mass} variable mass_converted equal 26.981538*1 kim_interactions Al #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KimKimLee_2009_AlMg__MO_058537087384_000 pair_coeff * * Al #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 26.981538 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 66167.2528701086 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2528701086/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2528701086/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 66167.2528701086/(1*1*${_u_distance}) variable V0_metal equal 66167.2528701086/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 66167.2528701086*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 66167.2528701086 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13267.791 -13267.791 -13440 -13440 333.15 333.15 66167.253 66167.253 2779.8962 2779.8962 1000 -13075.359 -13075.359 -13255.181 -13255.181 347.8789 347.8789 67709.656 67709.656 -1536.5078 -1536.5078 Loop time of 122.379 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.994 hours/ns, 8.171 timesteps/s 63.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.99 | 121.99 | 121.99 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078093 | 0.078093 | 0.078093 | 0.0 | 0.06 Output | 5.22e-05 | 5.22e-05 | 5.22e-05 | 0.0 | 0.00 Modify | 0.29671 | 0.29671 | 0.29671 | 0.0 | 0.24 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13075.359 -13075.359 -13255.181 -13255.181 347.8789 347.8789 67709.656 67709.656 -1536.5078 -1536.5078 2000 -13094.787 -13094.787 -13266.546 -13266.546 332.27822 332.27822 67471.611 67471.611 217.77104 217.77104 Loop time of 126.364 on 1 procs for 1000 steps with 4000 atoms Performance: 0.684 ns/day, 35.101 hours/ns, 7.914 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 126.02 | 126.02 | 126.02 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 0.05 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.25668 | 0.25668 | 0.25668 | 0.0 | 0.20 Other | | 0.02864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322426.0 ave 322426 max 322426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322426 Ave neighs/atom = 80.606500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13094.787 -13094.787 -13266.546 -13266.546 332.27822 332.27822 67471.611 67471.611 217.77104 217.77104 3000 -13081.184 -13081.184 -13252.35 -13252.35 331.13171 331.13171 67555.778 67555.778 226.53217 226.53217 Loop time of 122.954 on 1 procs for 1000 steps with 4000 atoms Performance: 0.703 ns/day, 34.154 hours/ns, 8.133 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.64 | 122.64 | 122.64 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058345 | 0.058345 | 0.058345 | 0.0 | 0.05 Output | 5.09e-05 | 5.09e-05 | 5.09e-05 | 0.0 | 0.00 Modify | 0.21604 | 0.21604 | 0.21604 | 0.0 | 0.18 Other | | 0.03893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323082.0 ave 323082 max 323082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323082 Ave neighs/atom = 80.770500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13081.184 -13081.184 -13252.35 -13252.35 331.13171 331.13171 67555.778 67555.778 226.53217 226.53217 4000 -13091.557 -13091.557 -13261.588 -13261.588 328.9354 328.9354 67536.578 67536.578 -235.07983 -235.07983 Loop time of 130.282 on 1 procs for 1000 steps with 4000 atoms Performance: 0.663 ns/day, 36.189 hours/ns, 7.676 timesteps/s 62.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 129.93 | 129.93 | 129.93 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038438 | 0.038438 | 0.038438 | 0.0 | 0.03 Output | 4e-05 | 4e-05 | 4e-05 | 0.0 | 0.00 Modify | 0.27262 | 0.27262 | 0.27262 | 0.0 | 0.21 Other | | 0.03902 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323082.0 ave 323082 max 323082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323082 Ave neighs/atom = 80.770500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13091.557 -13091.557 -13261.588 -13261.588 328.9354 328.9354 67536.578 67536.578 -235.07983 -235.07983 5000 -13085.454 -13085.454 -13259.453 -13259.453 336.61235 336.61235 67526.099 67526.099 52.386878 52.386878 Loop time of 121.632 on 1 procs for 1000 steps with 4000 atoms Performance: 0.710 ns/day, 33.787 hours/ns, 8.222 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121.26 | 121.26 | 121.26 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038429 | 0.038429 | 0.038429 | 0.0 | 0.03 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.29589 | 0.29589 | 0.29589 | 0.0 | 0.24 Other | | 0.03906 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322962.0 ave 322962 max 322962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322962 Ave neighs/atom = 80.740500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 338.060472169975, Press = -157.457238115512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13085.454 -13085.454 -13259.453 -13259.453 336.61235 336.61235 67526.099 67526.099 52.386878 52.386878 6000 -13087.075 -13087.075 -13259.941 -13259.941 334.42214 334.42214 67568.171 67568.171 -435.7594 -435.7594 Loop time of 116.043 on 1 procs for 1000 steps with 4000 atoms Performance: 0.745 ns/day, 32.234 hours/ns, 8.617 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 115.73 | 115.73 | 115.73 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078252 | 0.078252 | 0.078252 | 0.0 | 0.07 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.21353 | 0.21353 | 0.21353 | 0.0 | 0.18 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323048.0 ave 323048 max 323048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323048 Ave neighs/atom = 80.762000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.721317534723, Press = 15.0149878338171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13087.075 -13087.075 -13259.941 -13259.941 334.42214 334.42214 67568.171 67568.171 -435.7594 -435.7594 7000 -13088.344 -13088.344 -13260.093 -13260.093 332.25964 332.25964 67444.71 67444.71 906.03212 906.03212 Loop time of 111.464 on 1 procs for 1000 steps with 4000 atoms Performance: 0.775 ns/day, 30.962 hours/ns, 8.972 timesteps/s 72.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.12 | 111.12 | 111.12 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038204 | 0.038204 | 0.038204 | 0.0 | 0.03 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.242 | 0.242 | 0.242 | 0.0 | 0.22 Other | | 0.05875 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322794.0 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.207552201389, Press = -19.9539220921297 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13088.344 -13088.344 -13260.093 -13260.093 332.25964 332.25964 67444.71 67444.71 906.03212 906.03212 8000 -13087.19 -13087.19 -13255.991 -13255.991 326.55662 326.55662 67668.77 67668.77 -1396.3823 -1396.3823 Loop time of 119.525 on 1 procs for 1000 steps with 4000 atoms Performance: 0.723 ns/day, 33.201 hours/ns, 8.366 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 119.24 | 119.24 | 119.24 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038452 | 0.038452 | 0.038452 | 0.0 | 0.03 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.20324 | 0.20324 | 0.20324 | 0.0 | 0.17 Other | | 0.03895 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323088.0 ave 323088 max 323088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323088 Ave neighs/atom = 80.772000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.928826348943, Press = 6.32044947685666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13087.19 -13087.19 -13255.991 -13255.991 326.55662 326.55662 67668.77 67668.77 -1396.3823 -1396.3823 9000 -13091.307 -13091.307 -13260.989 -13260.989 328.26263 328.26263 67431.108 67431.108 935.11371 935.11371 Loop time of 121.156 on 1 procs for 1000 steps with 4000 atoms Performance: 0.713 ns/day, 33.655 hours/ns, 8.254 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.7 | 120.7 | 120.7 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058451 | 0.058451 | 0.058451 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.36356 | 0.36356 | 0.36356 | 0.0 | 0.30 Other | | 0.03886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322718.0 ave 322718 max 322718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322718 Ave neighs/atom = 80.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.689062120911, Press = -1.15740381477143 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13091.307 -13091.307 -13260.989 -13260.989 328.26263 328.26263 67431.108 67431.108 935.11371 935.11371 10000 -13087.459 -13087.459 -13260.117 -13260.117 334.01832 334.01832 67587.696 67587.696 -748.50425 -748.50425 Loop time of 122.348 on 1 procs for 1000 steps with 4000 atoms Performance: 0.706 ns/day, 33.986 hours/ns, 8.173 timesteps/s 66.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.01 | 122.01 | 122.01 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038555 | 0.038555 | 0.038555 | 0.0 | 0.03 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.28098 | 0.28098 | 0.28098 | 0.0 | 0.23 Other | | 0.01866 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323128.0 ave 323128 max 323128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323128 Ave neighs/atom = 80.782000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.381907160273, Press = -1.19309815590901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13087.459 -13087.459 -13260.117 -13260.117 334.01832 334.01832 67587.696 67587.696 -748.50425 -748.50425 11000 -13088.606 -13088.606 -13259.46 -13259.46 330.52887 330.52887 67498.625 67498.625 393.51968 393.51968 Loop time of 116.542 on 1 procs for 1000 steps with 4000 atoms Performance: 0.741 ns/day, 32.373 hours/ns, 8.581 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.24 | 116.24 | 116.24 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038372 | 0.038372 | 0.038372 | 0.0 | 0.03 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.2239 | 0.2239 | 0.2239 | 0.0 | 0.19 Other | | 0.03893 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322806.0 ave 322806 max 322806 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322806 Ave neighs/atom = 80.701500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.542159584556, Press = 0.595335105972892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13088.606 -13088.606 -13259.46 -13259.46 330.52887 330.52887 67498.625 67498.625 393.51968 393.51968 12000 -13090.591 -13090.591 -13260.642 -13260.642 328.97483 328.97483 67566.932 67566.932 -490.42179 -490.42179 Loop time of 106.761 on 1 procs for 1000 steps with 4000 atoms Performance: 0.809 ns/day, 29.656 hours/ns, 9.367 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.48 | 106.48 | 106.48 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038681 | 0.038681 | 0.038681 | 0.0 | 0.04 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.21704 | 0.21704 | 0.21704 | 0.0 | 0.20 Other | | 0.02731 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323026.0 ave 323026 max 323026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323026 Ave neighs/atom = 80.756500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.287001721907, Press = -1.18108984278231 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13090.591 -13090.591 -13260.642 -13260.642 328.97483 328.97483 67566.932 67566.932 -490.42179 -490.42179 13000 -13081.771 -13081.771 -13258.592 -13258.592 342.0705 342.0705 67463.06 67463.06 912.50298 912.50298 Loop time of 106.346 on 1 procs for 1000 steps with 4000 atoms Performance: 0.812 ns/day, 29.541 hours/ns, 9.403 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.12 | 106.12 | 106.12 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039676 | 0.039676 | 0.039676 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16274 | 0.16274 | 0.16274 | 0.0 | 0.15 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322840.0 ave 322840 max 322840 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322840 Ave neighs/atom = 80.710000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.376023092177, Press = 3.330592503246 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13081.771 -13081.771 -13258.592 -13258.592 342.0705 342.0705 67463.06 67463.06 912.50298 912.50298 14000 -13086.163 -13086.163 -13259.018 -13259.018 334.40001 334.40001 67609.293 67609.293 -827.96971 -827.96971 Loop time of 107.968 on 1 procs for 1000 steps with 4000 atoms Performance: 0.800 ns/day, 29.991 hours/ns, 9.262 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 107.64 | 107.64 | 107.64 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038313 | 0.038313 | 0.038313 | 0.0 | 0.04 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.27292 | 0.27292 | 0.27292 | 0.0 | 0.25 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323154.0 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 80.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.480585668973, Press = -5.38883503037788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13086.163 -13086.163 -13259.018 -13259.018 334.40001 334.40001 67609.293 67609.293 -827.96971 -827.96971 15000 -13087.965 -13087.965 -13257.488 -13257.488 327.95339 327.95339 67532.641 67532.641 31.519949 31.519949 Loop time of 99.7682 on 1 procs for 1000 steps with 4000 atoms Performance: 0.866 ns/day, 27.713 hours/ns, 10.023 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.505 | 99.505 | 99.505 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060975 | 0.060975 | 0.060975 | 0.0 | 0.06 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.18326 | 0.18326 | 0.18326 | 0.0 | 0.18 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322678.0 ave 322678 max 322678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322678 Ave neighs/atom = 80.669500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.692071535725, Press = 2.71048301559991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13087.965 -13087.965 -13257.488 -13257.488 327.95339 327.95339 67532.641 67532.641 31.519949 31.519949 16000 -13092.075 -13092.075 -13262.359 -13262.359 329.4262 329.4262 67459.717 67459.717 593.07758 593.07758 Loop time of 98.8904 on 1 procs for 1000 steps with 4000 atoms Performance: 0.874 ns/day, 27.470 hours/ns, 10.112 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.667 | 98.667 | 98.667 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038571 | 0.038571 | 0.038571 | 0.0 | 0.04 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16555 | 0.16555 | 0.16555 | 0.0 | 0.17 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323026.0 ave 323026 max 323026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323026 Ave neighs/atom = 80.756500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.604433699238, Press = -1.11003727110122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13092.075 -13092.075 -13262.359 -13262.359 329.4262 329.4262 67459.717 67459.717 593.07758 593.07758 17000 -13085.18 -13085.18 -13256.581 -13256.581 331.58622 331.58622 67583.157 67583.157 -352.39646 -352.39646 Loop time of 103.524 on 1 procs for 1000 steps with 4000 atoms Performance: 0.835 ns/day, 28.757 hours/ns, 9.660 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 103.3 | 103.3 | 103.3 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038199 | 0.038199 | 0.038199 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.16743 | 0.16743 | 0.16743 | 0.0 | 0.16 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323248.0 ave 323248 max 323248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323248 Ave neighs/atom = 80.812000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.56735719402, Press = -0.178135604638486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13085.18 -13085.18 -13256.581 -13256.581 331.58622 331.58622 67583.157 67583.157 -352.39646 -352.39646 18000 -13089.474 -13089.474 -13260.711 -13260.711 331.26978 331.26978 67435.754 67435.754 1031.3245 1031.3245 Loop time of 93.5828 on 1 procs for 1000 steps with 4000 atoms Performance: 0.923 ns/day, 25.995 hours/ns, 10.686 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.362 | 93.362 | 93.362 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038521 | 0.038521 | 0.038521 | 0.0 | 0.04 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16354 | 0.16354 | 0.16354 | 0.0 | 0.17 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322808.0 ave 322808 max 322808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322808 Ave neighs/atom = 80.702000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.455873454493, Press = 0.254401373816406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13089.474 -13089.474 -13260.711 -13260.711 331.26978 331.26978 67435.754 67435.754 1031.3245 1031.3245 19000 -13085.24 -13085.24 -13258.338 -13258.338 334.87023 334.87023 67677.131 67677.131 -1529.2065 -1529.2065 Loop time of 93.4175 on 1 procs for 1000 steps with 4000 atoms Performance: 0.925 ns/day, 25.949 hours/ns, 10.705 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.128 | 93.128 | 93.128 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037987 | 0.037987 | 0.037987 | 0.0 | 0.04 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.23301 | 0.23301 | 0.23301 | 0.0 | 0.25 Other | | 0.01893 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323228.0 ave 323228 max 323228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323228 Ave neighs/atom = 80.807000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.395044254783, Press = -2.1367096414039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13085.24 -13085.24 -13258.338 -13258.338 334.87023 334.87023 67677.131 67677.131 -1529.2065 -1529.2065 20000 -13089.644 -13089.644 -13259.707 -13259.707 328.99771 328.99771 67442.932 67442.932 946.30535 946.30535 Loop time of 92.8183 on 1 procs for 1000 steps with 4000 atoms Performance: 0.931 ns/day, 25.783 hours/ns, 10.774 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.567 | 92.567 | 92.567 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038511 | 0.038511 | 0.038511 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.19456 | 0.19456 | 0.19456 | 0.0 | 0.21 Other | | 0.01865 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322508.0 ave 322508 max 322508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322508 Ave neighs/atom = 80.627000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.319197208213, Press = 2.14506932056533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13089.644 -13089.644 -13259.707 -13259.707 328.99771 328.99771 67442.932 67442.932 946.30535 946.30535 21000 -13090.256 -13090.256 -13261.289 -13261.289 330.87374 330.87374 67532.925 67532.925 -186.78778 -186.78778 Loop time of 94.3086 on 1 procs for 1000 steps with 4000 atoms Performance: 0.916 ns/day, 26.197 hours/ns, 10.603 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.067 | 94.067 | 94.067 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038336 | 0.038336 | 0.038336 | 0.0 | 0.04 Output | 8.65e-05 | 8.65e-05 | 8.65e-05 | 0.0 | 0.00 Modify | 0.18409 | 0.18409 | 0.18409 | 0.0 | 0.20 Other | | 0.0191 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323216.0 ave 323216 max 323216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323216 Ave neighs/atom = 80.804000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.355908337082, Press = -1.6568482726923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13090.256 -13090.256 -13261.289 -13261.289 330.87374 330.87374 67532.925 67532.925 -186.78778 -186.78778 22000 -13081.621 -13081.621 -13253.868 -13253.868 333.22339 333.22339 67562.333 67562.333 -8.6445718 -8.6445718 Loop time of 96.626 on 1 procs for 1000 steps with 4000 atoms Performance: 0.894 ns/day, 26.841 hours/ns, 10.349 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.381 | 96.381 | 96.381 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039293 | 0.039293 | 0.039293 | 0.0 | 0.04 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.18644 | 0.18644 | 0.18644 | 0.0 | 0.19 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323050.0 ave 323050 max 323050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323050 Ave neighs/atom = 80.762500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.494235990672, Press = 0.0996915588452615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13081.621 -13081.621 -13253.868 -13253.868 333.22339 333.22339 67562.333 67562.333 -8.6445718 -8.6445718 23000 -13087.998 -13087.998 -13260.81 -13260.81 334.31677 334.31677 67505.576 67505.576 192.06449 192.06449 Loop time of 93.7455 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.040 hours/ns, 10.667 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.503 | 93.503 | 93.503 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039227 | 0.039227 | 0.039227 | 0.0 | 0.04 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.18465 | 0.18465 | 0.18465 | 0.0 | 0.20 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323004.0 ave 323004 max 323004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323004 Ave neighs/atom = 80.751000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.602082968691, Press = -0.631438827862667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13087.998 -13087.998 -13260.81 -13260.81 334.31677 334.31677 67505.576 67505.576 192.06449 192.06449 24000 -13085.116 -13085.116 -13257.977 -13257.977 334.41247 334.41247 67586.542 67586.542 -459.93246 -459.93246 Loop time of 98.3198 on 1 procs for 1000 steps with 4000 atoms Performance: 0.879 ns/day, 27.311 hours/ns, 10.171 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 98.073 | 98.073 | 98.073 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059831 | 0.059831 | 0.059831 | 0.0 | 0.06 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.16787 | 0.16787 | 0.16787 | 0.0 | 0.17 Other | | 0.0193 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323100.0 ave 323100 max 323100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323100 Ave neighs/atom = 80.775000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.633125671748, Press = 0.484074232854038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13085.116 -13085.116 -13257.977 -13257.977 334.41247 334.41247 67586.542 67586.542 -459.93246 -459.93246 25000 -13089.598 -13089.598 -13260.265 -13260.265 330.16632 330.16632 67446.305 67446.305 891.48982 891.48982 Loop time of 94.7868 on 1 procs for 1000 steps with 4000 atoms Performance: 0.912 ns/day, 26.330 hours/ns, 10.550 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 94.538 | 94.538 | 94.538 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039952 | 0.039952 | 0.039952 | 0.0 | 0.04 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.18885 | 0.18885 | 0.18885 | 0.0 | 0.20 Other | | 0.01976 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322824.0 ave 322824 max 322824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322824 Ave neighs/atom = 80.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.612456135985, Press = -1.10864517963853 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13089.598 -13089.598 -13260.265 -13260.265 330.16632 330.16632 67446.305 67446.305 891.48982 891.48982 26000 -13087.661 -13087.661 -13258.059 -13258.059 329.64541 329.64541 67648.59 67648.59 -1187.651 -1187.651 Loop time of 97.0781 on 1 procs for 1000 steps with 4000 atoms Performance: 0.890 ns/day, 26.966 hours/ns, 10.301 timesteps/s 86.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.849 | 96.849 | 96.849 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040557 | 0.040557 | 0.040557 | 0.0 | 0.04 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.16921 | 0.16921 | 0.16921 | 0.0 | 0.17 Other | | 0.01943 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323210.0 ave 323210 max 323210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323210 Ave neighs/atom = 80.802500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.629505858621, Press = 0.0869799816842102 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13087.661 -13087.661 -13258.059 -13258.059 329.64541 329.64541 67648.59 67648.59 -1187.651 -1187.651 27000 -13090.002 -13090.002 -13262.32 -13262.32 333.35959 333.35959 67404.743 67404.743 1231.555 1231.555 Loop time of 93.6931 on 1 procs for 1000 steps with 4000 atoms Performance: 0.922 ns/day, 26.026 hours/ns, 10.673 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.457 | 93.457 | 93.457 | 0.0 | 99.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046824 | 0.046824 | 0.046824 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.16946 | 0.16946 | 0.16946 | 0.0 | 0.18 Other | | 0.01972 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322608.0 ave 322608 max 322608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322608 Ave neighs/atom = 80.652000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.532274856904, Press = 0.378196844771517 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13090.002 -13090.002 -13262.32 -13262.32 333.35959 333.35959 67404.743 67404.743 1231.555 1231.555 28000 -13088.87 -13088.87 -13260.178 -13260.178 331.40756 331.40756 67584.06 67584.06 -691.78007 -691.78007 Loop time of 96.1205 on 1 procs for 1000 steps with 4000 atoms Performance: 0.899 ns/day, 26.700 hours/ns, 10.404 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.871 | 95.871 | 95.871 | 0.0 | 99.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040859 | 0.040859 | 0.040859 | 0.0 | 0.04 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.18908 | 0.18908 | 0.18908 | 0.0 | 0.20 Other | | 0.01951 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323366.0 ave 323366 max 323366 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323366 Ave neighs/atom = 80.841500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.51885351524, Press = -0.720220347258801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13088.87 -13088.87 -13260.178 -13260.178 331.40756 331.40756 67584.06 67584.06 -691.78007 -691.78007 29000 -13089.166 -13089.166 -13261.007 -13261.007 332.43787 332.43787 67500.901 67500.901 190.55331 190.55331 Loop time of 95.7812 on 1 procs for 1000 steps with 4000 atoms Performance: 0.902 ns/day, 26.606 hours/ns, 10.440 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.476 | 95.476 | 95.476 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040485 | 0.040485 | 0.040485 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.24481 | 0.24481 | 0.24481 | 0.0 | 0.26 Other | | 0.01981 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322788.0 ave 322788 max 322788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322788 Ave neighs/atom = 80.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.457054238469, Press = 0.326215546997445 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13089.166 -13089.166 -13261.007 -13261.007 332.43787 332.43787 67500.901 67500.901 190.55331 190.55331 30000 -13088.669 -13088.669 -13257.922 -13257.922 327.43028 327.43028 67524.23 67524.23 133.28683 133.28683 Loop time of 96.738 on 1 procs for 1000 steps with 4000 atoms Performance: 0.893 ns/day, 26.872 hours/ns, 10.337 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.46 | 96.46 | 96.46 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050283 | 0.050283 | 0.050283 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.20602 | 0.20602 | 0.20602 | 0.0 | 0.21 Other | | 0.02133 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322922.0 ave 322922 max 322922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322922 Ave neighs/atom = 80.730500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.470031182251, Press = -0.524285312226805 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13088.669 -13088.669 -13257.922 -13257.922 327.43028 327.43028 67524.23 67524.23 133.28683 133.28683 31000 -13083.311 -13083.311 -13256.059 -13256.059 334.19135 334.19135 67590.806 67590.806 -418.7886 -418.7886 Loop time of 89.8644 on 1 procs for 1000 steps with 4000 atoms Performance: 0.961 ns/day, 24.962 hours/ns, 11.128 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.614 | 89.614 | 89.614 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040084 | 0.040084 | 0.040084 | 0.0 | 0.04 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.17061 | 0.17061 | 0.17061 | 0.0 | 0.19 Other | | 0.03971 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323016.0 ave 323016 max 323016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323016 Ave neighs/atom = 80.754000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.437474605494, Press = 0.198031126591665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13083.311 -13083.311 -13256.059 -13256.059 334.19135 334.19135 67590.806 67590.806 -418.7886 -418.7886 32000 -13092.366 -13092.366 -13263.648 -13263.648 331.35714 331.35714 67418.397 67418.397 965.29804 965.29804 Loop time of 83.4762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.035 ns/day, 23.188 hours/ns, 11.979 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.252 | 83.252 | 83.252 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039399 | 0.039399 | 0.039399 | 0.0 | 0.05 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.16574 | 0.16574 | 0.16574 | 0.0 | 0.20 Other | | 0.01926 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322784.0 ave 322784 max 322784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322784 Ave neighs/atom = 80.696000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.432108136991, Press = 0.291185534175834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13092.366 -13092.366 -13263.648 -13263.648 331.35714 331.35714 67418.397 67418.397 965.29804 965.29804 33000 -13088.891 -13088.891 -13257.648 -13257.648 326.47211 326.47211 67620.52 67620.52 -890.7581 -890.7581 Loop time of 82.6867 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.969 hours/ns, 12.094 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.462 | 82.462 | 82.462 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039626 | 0.039626 | 0.039626 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.166 | 0.166 | 0.166 | 0.0 | 0.20 Other | | 0.01944 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323256.0 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.445590941924, Press = -1.31579146641006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13088.891 -13088.891 -13257.648 -13257.648 326.47211 326.47211 67620.52 67620.52 -890.7581 -890.7581 34000 -13083.282 -13083.282 -13257.852 -13257.852 337.71606 337.71606 67512.369 67512.369 432.37884 432.37884 Loop time of 82.7189 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.977 hours/ns, 12.089 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.494 | 82.494 | 82.494 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039679 | 0.039679 | 0.039679 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16549 | 0.16549 | 0.16549 | 0.0 | 0.20 Other | | 0.01932 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322754.0 ave 322754 max 322754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322754 Ave neighs/atom = 80.688500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.479841552318, Press = 1.19773581022457 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13083.282 -13083.282 -13257.852 -13257.852 337.71606 337.71606 67512.369 67512.369 432.37884 432.37884 35000 -13091.572 -13091.572 -13263.299 -13263.299 332.21855 332.21855 67522.38 67522.38 -197.51983 -197.51983 Loop time of 82.7122 on 1 procs for 1000 steps with 4000 atoms Performance: 1.045 ns/day, 22.976 hours/ns, 12.090 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.485 | 82.485 | 82.485 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040059 | 0.040059 | 0.040059 | 0.0 | 0.05 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.16739 | 0.16739 | 0.16739 | 0.0 | 0.20 Other | | 0.01983 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323152.0 ave 323152 max 323152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323152 Ave neighs/atom = 80.788000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.472482028957, Press = -0.657074076726295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13091.572 -13091.572 -13263.299 -13263.299 332.21855 332.21855 67522.38 67522.38 -197.51983 -197.51983 36000 -13086.09 -13086.09 -13257.216 -13257.216 331.05498 331.05498 67546.817 67546.817 -1.4764084 -1.4764084 Loop time of 83.0599 on 1 procs for 1000 steps with 4000 atoms Performance: 1.040 ns/day, 23.072 hours/ns, 12.040 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.821 | 82.821 | 82.821 | 0.0 | 99.71 Neigh | 0.011981 | 0.011981 | 0.011981 | 0.0 | 0.01 Comm | 0.040156 | 0.040156 | 0.040156 | 0.0 | 0.05 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.16755 | 0.16755 | 0.16755 | 0.0 | 0.20 Other | | 0.01931 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323040.0 ave 323040 max 323040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323040 Ave neighs/atom = 80.760000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.466197112389, Press = 0.509769342170783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13086.09 -13086.09 -13257.216 -13257.216 331.05498 331.05498 67546.817 67546.817 -1.4764084 -1.4764084 37000 -13087.269 -13087.269 -13259.895 -13259.895 333.95635 333.95635 67508.356 67508.356 206.52191 206.52191 Loop time of 79.1538 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.987 hours/ns, 12.634 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.933 | 78.933 | 78.933 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038795 | 0.038795 | 0.038795 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.16269 | 0.16269 | 0.16269 | 0.0 | 0.21 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014.0 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 80.753500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.478497618033, Press = -0.370862745997879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13087.269 -13087.269 -13259.895 -13259.895 333.95635 333.95635 67508.356 67508.356 206.52191 206.52191 38000 -13086.571 -13086.571 -13259.251 -13259.251 334.06247 334.06247 67540.585 67540.585 -23.175586 -23.175586 Loop time of 79.2394 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.011 hours/ns, 12.620 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.022 | 79.022 | 79.022 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03804 | 0.03804 | 0.03804 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16075 | 0.16075 | 0.16075 | 0.0 | 0.20 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.507078225399, Press = -0.0176393048307791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13086.571 -13086.571 -13259.251 -13259.251 334.06247 334.06247 67540.585 67540.585 -23.175586 -23.175586 39000 -13093.437 -13093.437 -13265.093 -13265.093 332.07994 332.07994 67509.405 67509.405 -155.9752 -155.9752 Loop time of 79.2234 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.007 hours/ns, 12.623 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.003 | 79.003 | 79.003 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038816 | 0.038816 | 0.038816 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16279 | 0.16279 | 0.16279 | 0.0 | 0.21 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322950.0 ave 322950 max 322950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322950 Ave neighs/atom = 80.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.470230535811, Press = -0.187025453648975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13093.437 -13093.437 -13265.093 -13265.093 332.07994 332.07994 67509.405 67509.405 -155.9752 -155.9752 40000 -13086.341 -13086.341 -13258.051 -13258.051 332.18448 332.18448 67526.667 67526.667 148.37476 148.37476 Loop time of 78.6609 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.850 hours/ns, 12.713 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.445 | 78.445 | 78.445 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037964 | 0.037964 | 0.037964 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.15976 | 0.15976 | 0.15976 | 0.0 | 0.20 Other | | 0.01859 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322950.0 ave 322950 max 322950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322950 Ave neighs/atom = 80.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.449978069703, Press = -0.0236833844267768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13086.341 -13086.341 -13258.051 -13258.051 332.18448 332.18448 67526.667 67526.667 148.37476 148.37476 41000 -13089.28 -13089.28 -13265.226 -13265.226 340.37938 340.37938 67569.053 67569.053 -751.47675 -751.47675 Loop time of 79.1447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.985 hours/ns, 12.635 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.925 | 78.925 | 78.925 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038466 | 0.038466 | 0.038466 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16239 | 0.16239 | 0.16239 | 0.0 | 0.21 Other | | 0.01862 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.437375128806, Press = -0.831933894784284 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13089.28 -13089.28 -13265.226 -13265.226 340.37938 340.37938 67569.053 67569.053 -751.47675 -751.47675 42000 -13085.772 -13085.772 -13256.076 -13256.076 329.4638 329.4638 67482.268 67482.268 739.53781 739.53781 Loop time of 79.2671 on 1 procs for 1000 steps with 4000 atoms Performance: 1.090 ns/day, 22.019 hours/ns, 12.616 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.047 | 79.047 | 79.047 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038365 | 0.038365 | 0.038365 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16249 | 0.16249 | 0.16249 | 0.0 | 0.20 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322688.0 ave 322688 max 322688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322688 Ave neighs/atom = 80.672000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.425352047333, Press = 1.04104590769575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13085.772 -13085.772 -13256.076 -13256.076 329.4638 329.4638 67482.268 67482.268 739.53781 739.53781 43000 -13093.598 -13093.598 -13263.253 -13263.253 328.20892 328.20892 67506.29 67506.29 -9.7897302 -9.7897302 Loop time of 78.8951 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.915 hours/ns, 12.675 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.677 | 78.677 | 78.677 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038069 | 0.038069 | 0.038069 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16089 | 0.16089 | 0.16089 | 0.0 | 0.20 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.396522705231, Press = -1.25996582597723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13093.598 -13093.598 -13263.253 -13263.253 328.20892 328.20892 67506.29 67506.29 -9.7897302 -9.7897302 44000 -13088.846 -13088.846 -13263.556 -13263.556 337.98739 337.98739 67556.502 67556.502 -562.43254 -562.43254 Loop time of 78.9794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.939 hours/ns, 12.662 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.759 | 78.759 | 78.759 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038818 | 0.038818 | 0.038818 | 0.0 | 0.05 Output | 6.46e-05 | 6.46e-05 | 6.46e-05 | 0.0 | 0.00 Modify | 0.16248 | 0.16248 | 0.16248 | 0.0 | 0.21 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323012.0 ave 323012 max 323012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323012 Ave neighs/atom = 80.753000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.427049723941, Press = 0.135130302347365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13088.846 -13088.846 -13263.556 -13263.556 337.98739 337.98739 67556.502 67556.502 -562.43254 -562.43254 45000 -13081.388 -13081.388 -13259.077 -13259.077 343.75062 343.75062 67547.443 67547.443 -86.026489 -86.026489 Loop time of 79.2086 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 22.002 hours/ns, 12.625 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.988 | 78.988 | 78.988 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038761 | 0.038761 | 0.038761 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.16304 | 0.16304 | 0.16304 | 0.0 | 0.21 Other | | 0.01901 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322994.0 ave 322994 max 322994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322994 Ave neighs/atom = 80.748500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.469335858081, Press = -0.397587852457207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13081.388 -13081.388 -13259.077 -13259.077 343.75062 343.75062 67547.443 67547.443 -86.026489 -86.026489 46000 -13086.789 -13086.789 -13257.059 -13257.059 329.39735 329.39735 67567.149 67567.149 -297.86734 -297.86734 Loop time of 79.1835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.995 hours/ns, 12.629 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.965 | 78.965 | 78.965 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038368 | 0.038368 | 0.038368 | 0.0 | 0.05 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.16132 | 0.16132 | 0.16132 | 0.0 | 0.20 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.490335267554, Press = -0.0896692130043411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13086.789 -13086.789 -13257.059 -13257.059 329.39735 329.39735 67567.149 67567.149 -297.86734 -297.86734 47000 -13084.152 -13084.152 -13257.938 -13257.938 336.2008 336.2008 67416.414 67416.414 1388.2571 1388.2571 Loop time of 78.962 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.934 hours/ns, 12.664 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.742 | 78.742 | 78.742 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038205 | 0.038205 | 0.038205 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.16301 | 0.16301 | 0.16301 | 0.0 | 0.21 Other | | 0.01917 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322900.0 ave 322900 max 322900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322900 Ave neighs/atom = 80.725000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.536776484093, Press = 0.0978850535222234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13084.152 -13084.152 -13257.938 -13257.938 336.2008 336.2008 67416.414 67416.414 1388.2571 1388.2571 48000 -13086.956 -13086.956 -13259.166 -13259.166 333.15297 333.15297 67641.084 67641.084 -1203.5745 -1203.5745 Loop time of 78.5438 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.818 hours/ns, 12.732 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.324 | 78.324 | 78.324 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038721 | 0.038721 | 0.038721 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.16171 | 0.16171 | 0.16171 | 0.0 | 0.21 Other | | 0.01898 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323436.0 ave 323436 max 323436 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323436 Ave neighs/atom = 80.859000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.543089292798, Press = -0.938225034651157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13086.956 -13086.956 -13259.166 -13259.166 333.15297 333.15297 67641.084 67641.084 -1203.5745 -1203.5745 49000 -13090.414 -13090.414 -13258.816 -13258.816 325.78647 325.78647 67483.109 67483.109 543.11455 543.11455 Loop time of 78.8565 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.905 hours/ns, 12.681 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.637 | 78.637 | 78.637 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038433 | 0.038433 | 0.038433 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16228 | 0.16228 | 0.16228 | 0.0 | 0.21 Other | | 0.01913 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322648.0 ave 322648 max 322648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322648 Ave neighs/atom = 80.662000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.576201379921, Press = 0.193574337792672 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13090.414 -13090.414 -13258.816 -13258.816 325.78647 325.78647 67483.109 67483.109 543.11455 543.11455 50000 -13085.979 -13085.979 -13257.993 -13257.993 332.77159 332.77159 67557.608 67557.608 -212.36067 -212.36067 Loop time of 78.7419 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.873 hours/ns, 12.700 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.524 | 78.524 | 78.524 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03805 | 0.03805 | 0.03805 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.16082 | 0.16082 | 0.16082 | 0.0 | 0.20 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323060.0 ave 323060 max 323060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323060 Ave neighs/atom = 80.765000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.57375608417, Press = -0.664045146429364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13085.979 -13085.979 -13257.993 -13257.993 332.77159 332.77159 67557.608 67557.608 -212.36067 -212.36067 51000 -13092.444 -13092.444 -13260.077 -13260.077 324.29696 324.29696 67521.248 67521.248 -3.7631641 -3.7631641 Loop time of 79.5969 on 1 procs for 1000 steps with 4000 atoms Performance: 1.085 ns/day, 22.110 hours/ns, 12.563 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.376 | 79.376 | 79.376 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038237 | 0.038237 | 0.038237 | 0.0 | 0.05 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.16369 | 0.16369 | 0.16369 | 0.0 | 0.21 Other | | 0.01912 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322980.0 ave 322980 max 322980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322980 Ave neighs/atom = 80.745000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.54296236418, Press = 0.218022158322043 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13092.444 -13092.444 -13260.077 -13260.077 324.29696 324.29696 67521.248 67521.248 -3.7631641 -3.7631641 52000 -13084.23 -13084.23 -13257.702 -13257.702 335.59288 335.59288 67493.001 67493.001 606.49572 606.49572 Loop time of 78.0594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.107 ns/day, 21.683 hours/ns, 12.811 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.843 | 77.843 | 77.843 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03746 | 0.03746 | 0.03746 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16031 | 0.16031 | 0.16031 | 0.0 | 0.21 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323082.0 ave 323082 max 323082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323082 Ave neighs/atom = 80.770500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.536061294166, Press = -0.578257443832142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13084.23 -13084.23 -13257.702 -13257.702 335.59288 335.59288 67493.001 67493.001 606.49572 606.49572 53000 -13092.002 -13092.002 -13261.225 -13261.225 327.37366 327.37366 67637.541 67637.541 -1339.5372 -1339.5372 Loop time of 77.7712 on 1 procs for 1000 steps with 4000 atoms Performance: 1.111 ns/day, 21.603 hours/ns, 12.858 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.553 | 77.553 | 77.553 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037266 | 0.037266 | 0.037266 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.16223 | 0.16223 | 0.16223 | 0.0 | 0.21 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323180.0 ave 323180 max 323180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323180 Ave neighs/atom = 80.795000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.544296249545, Press = 0.333109559459687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13092.002 -13092.002 -13261.225 -13261.225 327.37366 327.37366 67637.541 67637.541 -1339.5372 -1339.5372 54000 -13083.322 -13083.322 -13260.41 -13260.41 342.5892 342.5892 67419.251 67419.251 1302.6485 1302.6485 Loop time of 77.9168 on 1 procs for 1000 steps with 4000 atoms Performance: 1.109 ns/day, 21.644 hours/ns, 12.834 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.7 | 77.7 | 77.7 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037663 | 0.037663 | 0.037663 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.16036 | 0.16036 | 0.16036 | 0.0 | 0.21 Other | | 0.01886 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322578.0 ave 322578 max 322578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322578 Ave neighs/atom = 80.644500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.518731656644, Press = -0.269181915249662 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13083.322 -13083.322 -13260.41 -13260.41 342.5892 342.5892 67419.251 67419.251 1302.6485 1302.6485 55000 -13088.207 -13088.207 -13258.977 -13258.977 330.36714 330.36714 67597.922 67597.922 -757.05586 -757.05586 Loop time of 78.2777 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.744 hours/ns, 12.775 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.059 | 78.059 | 78.059 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037425 | 0.037425 | 0.037425 | 0.0 | 0.05 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.16289 | 0.16289 | 0.16289 | 0.0 | 0.21 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323316.0 ave 323316 max 323316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323316 Ave neighs/atom = 80.829000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.533061772711, Press = -0.271626626656992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13088.207 -13088.207 -13258.977 -13258.977 330.36714 330.36714 67597.922 67597.922 -757.05586 -757.05586 56000 -13085.084 -13085.084 -13258.558 -13258.558 335.59575 335.59575 67501.727 67501.727 425.7538 425.7538 Loop time of 78.1128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.698 hours/ns, 12.802 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.896 | 77.896 | 77.896 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037613 | 0.037613 | 0.037613 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16042 | 0.16042 | 0.16042 | 0.0 | 0.21 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322814.0 ave 322814 max 322814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322814 Ave neighs/atom = 80.703500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.556437703171, Press = 0.166916848134283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13085.084 -13085.084 -13258.558 -13258.558 335.59575 335.59575 67501.727 67501.727 425.7538 425.7538 57000 -13085.538 -13085.538 -13258.077 -13258.077 333.78792 333.78792 67573.505 67573.505 -417.61156 -417.61156 Loop time of 78.1024 on 1 procs for 1000 steps with 4000 atoms Performance: 1.106 ns/day, 21.695 hours/ns, 12.804 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.886 | 77.886 | 77.886 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037551 | 0.037551 | 0.037551 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.16001 | 0.16001 | 0.16001 | 0.0 | 0.20 Other | | 0.01864 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323106.0 ave 323106 max 323106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323106 Ave neighs/atom = 80.776500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.573712550367, Press = -0.477935101786199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13085.538 -13085.538 -13258.077 -13258.077 333.78792 333.78792 67573.505 67573.505 -417.61156 -417.61156 58000 -13090.032 -13090.032 -13261.96 -13261.96 332.60542 332.60542 67500.375 67500.375 162.38676 162.38676 Loop time of 78.423 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.784 hours/ns, 12.751 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.204 | 78.204 | 78.204 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037868 | 0.037868 | 0.037868 | 0.0 | 0.05 Output | 4.12e-05 | 4.12e-05 | 4.12e-05 | 0.0 | 0.00 Modify | 0.16176 | 0.16176 | 0.16176 | 0.0 | 0.21 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322966.0 ave 322966 max 322966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322966 Ave neighs/atom = 80.741500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.624346104797, Press = 0.201516064578792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13090.032 -13090.032 -13261.96 -13261.96 332.60542 332.60542 67500.375 67500.375 162.38676 162.38676 59000 -13089.617 -13089.617 -13261.192 -13261.192 331.92358 331.92358 67520.543 67520.543 -48.030419 -48.030419 Loop time of 78.4075 on 1 procs for 1000 steps with 4000 atoms Performance: 1.102 ns/day, 21.780 hours/ns, 12.754 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.19 | 78.19 | 78.19 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037926 | 0.037926 | 0.037926 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16117 | 0.16117 | 0.16117 | 0.0 | 0.21 Other | | 0.0189 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.596467167803, Press = -0.652281546906405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13089.617 -13089.617 -13261.192 -13261.192 331.92358 331.92358 67520.543 67520.543 -48.030419 -48.030419 60000 -13089.798 -13089.798 -13261.954 -13261.954 333.04707 333.04707 67562.51 67562.51 -514.01675 -514.01675 Loop time of 77.9857 on 1 procs for 1000 steps with 4000 atoms Performance: 1.108 ns/day, 21.663 hours/ns, 12.823 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.769 | 77.769 | 77.769 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037501 | 0.037501 | 0.037501 | 0.0 | 0.05 Output | 6.93e-05 | 6.93e-05 | 6.93e-05 | 0.0 | 0.00 Modify | 0.16073 | 0.16073 | 0.16073 | 0.0 | 0.21 Other | | 0.01842 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323108.0 ave 323108 max 323108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323108 Ave neighs/atom = 80.777000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.596311720794, Press = 0.423149601636811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13089.798 -13089.798 -13261.954 -13261.954 333.04707 333.04707 67562.51 67562.51 -514.01675 -514.01675 61000 -13086.752 -13086.752 -13257.749 -13257.749 330.8059 330.8059 67460.705 67460.705 934.7742 934.7742 Loop time of 78.9514 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.931 hours/ns, 12.666 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.732 | 78.732 | 78.732 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038399 | 0.038399 | 0.038399 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.1624 | 0.1624 | 0.1624 | 0.0 | 0.21 Other | | 0.01891 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322870.0 ave 322870 max 322870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322870 Ave neighs/atom = 80.717500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.566285744592, Press = -0.340955649663598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13086.752 -13086.752 -13257.749 -13257.749 330.8059 330.8059 67460.705 67460.705 934.7742 934.7742 62000 -13087.554 -13087.554 -13256.593 -13256.593 327.01764 327.01764 67608.126 67608.126 -716.11102 -716.11102 Loop time of 79.1218 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.978 hours/ns, 12.639 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.901 | 78.901 | 78.901 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037684 | 0.037684 | 0.037684 | 0.0 | 0.05 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.1646 | 0.1646 | 0.1646 | 0.0 | 0.21 Other | | 0.01895 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323192.0 ave 323192 max 323192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323192 Ave neighs/atom = 80.798000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.590627982129, Press = 0.0169213825176285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13087.554 -13087.554 -13256.593 -13256.593 327.01764 327.01764 67608.126 67608.126 -716.11102 -716.11102 63000 -13091.753 -13091.753 -13263.244 -13263.244 331.76192 331.76192 67368.008 67368.008 1520.207 1520.207 Loop time of 78.7802 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.883 hours/ns, 12.694 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.562 | 78.562 | 78.562 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037831 | 0.037831 | 0.037831 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16109 | 0.16109 | 0.16109 | 0.0 | 0.20 Other | | 0.01897 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322754.0 ave 322754 max 322754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322754 Ave neighs/atom = 80.688500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.569812611183, Press = -0.150327858282573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13091.753 -13091.753 -13263.244 -13263.244 331.76192 331.76192 67368.008 67368.008 1520.207 1520.207 64000 -13085.472 -13085.472 -13256.704 -13256.704 331.2589 331.2589 67715.38 67715.38 -1899.2638 -1899.2638 Loop time of 79.3257 on 1 procs for 1000 steps with 4000 atoms Performance: 1.089 ns/day, 22.035 hours/ns, 12.606 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.105 | 79.105 | 79.105 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038312 | 0.038312 | 0.038312 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.16268 | 0.16268 | 0.16268 | 0.0 | 0.21 Other | | 0.01925 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323468.0 ave 323468 max 323468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323468 Ave neighs/atom = 80.867000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.565224261714, Press = -0.389355819574395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13085.472 -13085.472 -13256.704 -13256.704 331.2589 331.2589 67715.38 67715.38 -1899.2638 -1899.2638 65000 -13090.074 -13090.074 -13259.395 -13259.395 327.56348 327.56348 67452.543 67452.543 792.20953 792.20953 Loop time of 78.9186 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.922 hours/ns, 12.671 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.699 | 78.699 | 78.699 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038288 | 0.038288 | 0.038288 | 0.0 | 0.05 Output | 4.29e-05 | 4.29e-05 | 4.29e-05 | 0.0 | 0.00 Modify | 0.16209 | 0.16209 | 0.16209 | 0.0 | 0.21 Other | | 0.01878 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322566.0 ave 322566 max 322566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322566 Ave neighs/atom = 80.641500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.539534947611, Press = 0.379495371897144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13090.074 -13090.074 -13259.395 -13259.395 327.56348 327.56348 67452.543 67452.543 792.20953 792.20953 66000 -13089.72 -13089.72 -13259.71 -13259.71 328.85776 328.85776 67550.123 67550.123 -234.69232 -234.69232 Loop time of 78.8184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.096 ns/day, 21.894 hours/ns, 12.687 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.599 | 78.599 | 78.599 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037708 | 0.037708 | 0.037708 | 0.0 | 0.05 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.16222 | 0.16222 | 0.16222 | 0.0 | 0.21 Other | | 0.01894 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323098.0 ave 323098 max 323098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323098 Ave neighs/atom = 80.774500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.539581452377, Press = -0.609928774321954 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13089.72 -13089.72 -13259.71 -13259.71 328.85776 328.85776 67550.123 67550.123 -234.69232 -234.69232 67000 -13081.966 -13081.966 -13257.298 -13257.298 339.19142 339.19142 67582.205 67582.205 -358.78217 -358.78217 Loop time of 78.3582 on 1 procs for 1000 steps with 4000 atoms Performance: 1.103 ns/day, 21.766 hours/ns, 12.762 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.14 | 78.14 | 78.14 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037911 | 0.037911 | 0.037911 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.161 | 0.161 | 0.161 | 0.0 | 0.21 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322876.0 ave 322876 max 322876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322876 Ave neighs/atom = 80.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.570240711998, Press = 0.208003754962407 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13081.966 -13081.966 -13257.298 -13257.298 339.19142 339.19142 67582.205 67582.205 -358.78217 -358.78217 68000 -13087.771 -13087.771 -13258.58 -13258.58 330.44016 330.44016 67473.974 67473.974 697.47166 697.47166 Loop time of 78.2133 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.726 hours/ns, 12.786 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.996 | 77.996 | 77.996 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03773 | 0.03773 | 0.03773 | 0.0 | 0.05 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.16087 | 0.16087 | 0.16087 | 0.0 | 0.21 Other | | 0.01871 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322894.0 ave 322894 max 322894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322894 Ave neighs/atom = 80.723500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.601125796636, Press = -0.428398699807644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13087.771 -13087.771 -13258.58 -13258.58 330.44016 330.44016 67473.974 67473.974 697.47166 697.47166 69000 -13088.112 -13088.112 -13257.939 -13257.939 328.5428 328.5428 67695.644 67695.644 -1807.7374 -1807.7374 Loop time of 78.7811 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.884 hours/ns, 12.693 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.563 | 78.563 | 78.563 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037958 | 0.037958 | 0.037958 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.16081 | 0.16081 | 0.16081 | 0.0 | 0.20 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323316.0 ave 323316 max 323316 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323316 Ave neighs/atom = 80.829000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.63547562445, Press = 0.131033717413274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13088.112 -13088.112 -13257.939 -13257.939 328.5428 328.5428 67695.644 67695.644 -1807.7374 -1807.7374 70000 -13084.998 -13084.998 -13258.537 -13258.537 335.72403 335.72403 67418.758 67418.758 1332.9059 1332.9059 Loop time of 79.1893 on 1 procs for 1000 steps with 4000 atoms Performance: 1.091 ns/day, 21.997 hours/ns, 12.628 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.969 | 78.969 | 78.969 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038402 | 0.038402 | 0.038402 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.16319 | 0.16319 | 0.16319 | 0.0 | 0.21 Other | | 0.01899 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322480.0 ave 322480 max 322480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322480 Ave neighs/atom = 80.620000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.642192960626, Press = 0.0970118993877956 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13084.998 -13084.998 -13258.537 -13258.537 335.72403 335.72403 67418.758 67418.758 1332.9059 1332.9059 71000 -13087.985 -13087.985 -13263.688 -13263.688 339.90946 339.90946 67564.035 67564.035 -605.72751 -605.72751 Loop time of 78.6946 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.860 hours/ns, 12.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.478 | 78.478 | 78.478 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037954 | 0.037954 | 0.037954 | 0.0 | 0.05 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.16008 | 0.16008 | 0.16008 | 0.0 | 0.20 Other | | 0.01875 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323160.0 ave 323160 max 323160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323160 Ave neighs/atom = 80.790000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.665985955767, Press = -0.22164175308962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13087.985 -13087.985 -13263.688 -13263.688 339.90946 339.90946 67564.035 67564.035 -605.72751 -605.72751 72000 -13090.354 -13090.354 -13260.982 -13260.982 330.09058 330.09058 67481.669 67481.669 460.14801 460.14801 Loop time of 78.7488 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.875 hours/ns, 12.699 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.531 | 78.531 | 78.531 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037836 | 0.037836 | 0.037836 | 0.0 | 0.05 Output | 3.92e-05 | 3.92e-05 | 3.92e-05 | 0.0 | 0.00 Modify | 0.16084 | 0.16084 | 0.16084 | 0.0 | 0.20 Other | | 0.01902 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322926.0 ave 322926 max 322926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322926 Ave neighs/atom = 80.731500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.683482900341, Press = 0.109912286773593 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13090.354 -13090.354 -13260.982 -13260.982 330.09058 330.09058 67481.669 67481.669 460.14801 460.14801 73000 -13087.035 -13087.035 -13260.863 -13260.863 336.28273 336.28273 67573.252 67573.252 -521.8225 -521.8225 Loop time of 78.8708 on 1 procs for 1000 steps with 4000 atoms Performance: 1.095 ns/day, 21.909 hours/ns, 12.679 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.653 | 78.653 | 78.653 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037851 | 0.037851 | 0.037851 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.16136 | 0.16136 | 0.16136 | 0.0 | 0.20 Other | | 0.01887 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323124.0 ave 323124 max 323124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323124 Ave neighs/atom = 80.781000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.678257524979, Press = -0.434718000547971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13087.035 -13087.035 -13260.863 -13260.863 336.28273 336.28273 67573.252 67573.252 -521.8225 -521.8225 74000 -13085.139 -13085.139 -13257.918 -13257.918 334.25412 334.25412 67545.076 67545.076 -32.262773 -32.262773 Loop time of 78.7633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.879 hours/ns, 12.696 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.545 | 78.545 | 78.545 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037833 | 0.037833 | 0.037833 | 0.0 | 0.05 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.16137 | 0.16137 | 0.16137 | 0.0 | 0.20 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322770.0 ave 322770 max 322770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322770 Ave neighs/atom = 80.692500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.679628723136, Press = 0.614837153778952 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13085.139 -13085.139 -13257.918 -13257.918 334.25412 334.25412 67545.076 67545.076 -32.262773 -32.262773 75000 -13088.5 -13088.5 -13261.313 -13261.313 334.31881 334.31881 67459.986 67459.986 687.32875 687.32875 Loop time of 78.6998 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.861 hours/ns, 12.707 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.481 | 78.481 | 78.481 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038185 | 0.038185 | 0.038185 | 0.0 | 0.05 Output | 4.23e-05 | 4.23e-05 | 4.23e-05 | 0.0 | 0.00 Modify | 0.16143 | 0.16143 | 0.16143 | 0.0 | 0.21 Other | | 0.01892 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322858.0 ave 322858 max 322858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322858 Ave neighs/atom = 80.714500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.685343596001, Press = -0.842586068131493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13088.5 -13088.5 -13261.313 -13261.313 334.31881 334.31881 67459.986 67459.986 687.32875 687.32875 76000 -13088.279 -13088.279 -13261.284 -13261.284 334.69066 334.69066 67590.254 67590.254 -821.75928 -821.75928 Loop time of 78.5617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.100 ns/day, 21.823 hours/ns, 12.729 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.346 | 78.346 | 78.346 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03735 | 0.03735 | 0.03735 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.1597 | 0.1597 | 0.1597 | 0.0 | 0.20 Other | | 0.01867 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323176.0 ave 323176 max 323176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323176 Ave neighs/atom = 80.794000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724398756318, Press = 0.21042710166811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13088.279 -13088.279 -13261.284 -13261.284 334.69066 334.69066 67590.254 67590.254 -821.75928 -821.75928 77000 -13083.103 -13083.103 -13256.725 -13256.725 335.88378 335.88378 67525.413 67525.413 288.30159 288.30159 Loop time of 78.6261 on 1 procs for 1000 steps with 4000 atoms Performance: 1.099 ns/day, 21.841 hours/ns, 12.718 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.407 | 78.407 | 78.407 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 0.05 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.16175 | 0.16175 | 0.16175 | 0.0 | 0.21 Other | | 0.01881 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322850.0 ave 322850 max 322850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322850 Ave neighs/atom = 80.712500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.737641270111, Press = -0.114573398957597 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13083.103 -13083.103 -13256.725 -13256.725 335.88378 335.88378 67525.413 67525.413 288.30159 288.30159 78000 -13095.063 -13095.063 -13263.203 -13263.203 325.27757 325.27757 67530.3 67530.3 -315.27499 -315.27499 Loop time of 78.6944 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.860 hours/ns, 12.707 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.474 | 78.474 | 78.474 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037885 | 0.037885 | 0.037885 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.16407 | 0.16407 | 0.16407 | 0.0 | 0.21 Other | | 0.01883 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322906.0 ave 322906 max 322906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322906 Ave neighs/atom = 80.726500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.723435323285, Press = 0.046082779634671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13095.063 -13095.063 -13263.203 -13263.203 325.27757 325.27757 67530.3 67530.3 -315.27499 -315.27499 79000 -13086.483 -13086.483 -13259.903 -13259.903 335.49235 335.49235 67484.395 67484.395 534.86938 534.86938 Loop time of 78.5023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.806 hours/ns, 12.738 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.282 | 78.282 | 78.282 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037909 | 0.037909 | 0.037909 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16355 | 0.16355 | 0.16355 | 0.0 | 0.21 Other | | 0.01888 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158.0 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 80.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.712978553335, Press = -0.13866075688393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13086.483 -13086.483 -13259.903 -13259.903 335.49235 335.49235 67484.395 67484.395 534.86938 534.86938 80000 -13087.459 -13087.459 -13260.394 -13260.394 334.55354 334.55354 67653.996 67653.996 -1434.3606 -1434.3606 Loop time of 78.7861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.097 ns/day, 21.885 hours/ns, 12.693 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.568 | 78.568 | 78.568 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038206 | 0.038206 | 0.038206 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.1611 | 0.1611 | 0.1611 | 0.0 | 0.20 Other | | 0.01873 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323076.0 ave 323076 max 323076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323076 Ave neighs/atom = 80.769000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.724307255627, Press = -0.100375551326385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13087.459 -13087.459 -13260.394 -13260.394 334.55354 334.55354 67653.996 67653.996 -1434.3606 -1434.3606 81000 -13090.192 -13090.192 -13262.144 -13262.144 332.65354 332.65354 67420 67420 1066.2777 1066.2777 Loop time of 78.7073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.863 hours/ns, 12.705 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.489 | 78.489 | 78.489 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03803 | 0.03803 | 0.03803 | 0.0 | 0.05 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.16153 | 0.16153 | 0.16153 | 0.0 | 0.21 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322548.0 ave 322548 max 322548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322548 Ave neighs/atom = 80.637000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.694933860497, Press = 0.319234971649858 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -13090.192 -13090.192 -13262.144 -13262.144 332.65354 332.65354 67420 67420 1066.2777 1066.2777 82000 -13090.392 -13090.392 -13256.869 -13256.869 322.06139 322.06139 67561.95 67561.95 -206.11901 -206.11901 Loop time of 79.0446 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.957 hours/ns, 12.651 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.825 | 78.825 | 78.825 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038087 | 0.038087 | 0.038087 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16259 | 0.16259 | 0.16259 | 0.0 | 0.21 Other | | 0.01921 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323298.0 ave 323298 max 323298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323298 Ave neighs/atom = 80.824500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.696940860109, Press = -0.405460915428707 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -13090.392 -13090.392 -13256.869 -13256.869 322.06139 322.06139 67561.95 67561.95 -206.11901 -206.11901 83000 -13085.231 -13085.231 -13257.251 -13257.251 332.78396 332.78396 67538.207 67538.207 101.14328 101.14328 Loop time of 78.6864 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.857 hours/ns, 12.709 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.47 | 78.47 | 78.47 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037427 | 0.037427 | 0.037427 | 0.0 | 0.05 Output | 7.45e-05 | 7.45e-05 | 7.45e-05 | 0.0 | 0.00 Modify | 0.16023 | 0.16023 | 0.16023 | 0.0 | 0.20 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322950.0 ave 322950 max 322950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322950 Ave neighs/atom = 80.737500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.695334188607, Press = 0.333584300501632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -13085.231 -13085.231 -13257.251 -13257.251 332.78396 332.78396 67538.207 67538.207 101.14328 101.14328 84000 -13088.221 -13088.221 -13258.701 -13258.701 329.80367 329.80367 67509.199 67509.199 263.42604 263.42604 Loop time of 78.2233 on 1 procs for 1000 steps with 4000 atoms Performance: 1.105 ns/day, 21.729 hours/ns, 12.784 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.006 | 78.006 | 78.006 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037799 | 0.037799 | 0.037799 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.16024 | 0.16024 | 0.16024 | 0.0 | 0.20 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322854.0 ave 322854 max 322854 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322854 Ave neighs/atom = 80.713500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.715554157358, Press = -0.176227355704018 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -13088.221 -13088.221 -13258.701 -13258.701 329.80367 329.80367 67509.199 67509.199 263.42604 263.42604 85000 -13086.991 -13086.991 -13258.464 -13258.464 331.72507 331.72507 67555.892 67555.892 -185.30711 -185.30711 Loop time of 78.4562 on 1 procs for 1000 steps with 4000 atoms Performance: 1.101 ns/day, 21.793 hours/ns, 12.746 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.24 | 78.24 | 78.24 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037626 | 0.037626 | 0.037626 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.16002 | 0.16002 | 0.16002 | 0.0 | 0.20 Other | | 0.01858 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323060.0 ave 323060 max 323060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323060 Ave neighs/atom = 80.765000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.720038326812, Press = 0.00682808975048064 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -13086.991 -13086.991 -13258.464 -13258.464 331.72507 331.72507 67555.892 67555.892 -185.30711 -185.30711 86000 -13083.261 -13083.261 -13256.491 -13256.491 335.1245 335.1245 67512.575 67512.575 425.51736 425.51736 Loop time of 79.1081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.092 ns/day, 21.974 hours/ns, 12.641 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.891 | 78.891 | 78.891 | 0.0 | 99.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037811 | 0.037811 | 0.037811 | 0.0 | 0.05 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.1606 | 0.1606 | 0.1606 | 0.0 | 0.20 Other | | 0.01877 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322918.0 ave 322918 max 322918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322918 Ave neighs/atom = 80.729500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.727762149796, Press = -0.116183063577622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -13083.261 -13083.261 -13256.491 -13256.491 335.1245 335.1245 67512.575 67512.575 425.51736 425.51736 87000 -13090.419 -13090.419 -13260.031 -13260.031 328.12664 328.12664 67565.452 67565.452 -452.93754 -452.93754 Loop time of 78.9594 on 1 procs for 1000 steps with 4000 atoms Performance: 1.094 ns/day, 21.933 hours/ns, 12.665 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.742 | 78.742 | 78.742 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037778 | 0.037778 | 0.037778 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.1606 | 0.1606 | 0.1606 | 0.0 | 0.20 Other | | 0.01879 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323206.0 ave 323206 max 323206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323206 Ave neighs/atom = 80.801500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.733730125831, Press = -0.186760133459598 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -13090.419 -13090.419 -13260.031 -13260.031 328.12664 328.12664 67565.452 67565.452 -452.93754 -452.93754 88000 -13086.632 -13086.632 -13257.104 -13257.104 329.79044 329.79044 67464.307 67464.307 856.15306 856.15306 Loop time of 77.4903 on 1 procs for 1000 steps with 4000 atoms Performance: 1.115 ns/day, 21.525 hours/ns, 12.905 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.276 | 77.276 | 77.276 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037446 | 0.037446 | 0.037446 | 0.0 | 0.05 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.15875 | 0.15875 | 0.15875 | 0.0 | 0.20 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322992.0 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322992 Ave neighs/atom = 80.748000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.73484272502, Press = 0.10386278007066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -13086.632 -13086.632 -13257.104 -13257.104 329.79044 329.79044 67464.307 67464.307 856.15306 856.15306 89000 -13089.375 -13089.375 -13259.523 -13259.523 329.16283 329.16283 67581.362 67581.362 -576.28879 -576.28879 Loop time of 75.0875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.151 ns/day, 20.858 hours/ns, 13.318 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.877 | 74.877 | 74.877 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036498 | 0.036498 | 0.036498 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.15624 | 0.15624 | 0.15624 | 0.0 | 0.21 Other | | 0.01809 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323304.0 ave 323304 max 323304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323304 Ave neighs/atom = 80.826000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741826654531, Press = -0.449896699051642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -13089.375 -13089.375 -13259.523 -13259.523 329.16283 329.16283 67581.362 67581.362 -576.28879 -576.28879 90000 -13088.203 -13088.203 -13258.391 -13258.391 329.23947 329.23947 67489.166 67489.166 492.36873 492.36873 Loop time of 73.6833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.468 hours/ns, 13.572 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.478 | 73.478 | 73.478 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035359 | 0.035359 | 0.035359 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.15262 | 0.15262 | 0.15262 | 0.0 | 0.21 Other | | 0.01744 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322822.0 ave 322822 max 322822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322822 Ave neighs/atom = 80.705500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.740580424975, Press = 0.380145918039376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -13088.203 -13088.203 -13258.391 -13258.391 329.23947 329.23947 67489.166 67489.166 492.36873 492.36873 91000 -13087.97 -13087.97 -13261.516 -13261.516 335.7367 335.7367 67540.709 67540.709 -213.24513 -213.24513 Loop time of 72.8014 on 1 procs for 1000 steps with 4000 atoms Performance: 1.187 ns/day, 20.223 hours/ns, 13.736 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.596 | 72.596 | 72.596 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035313 | 0.035313 | 0.035313 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.21 Other | | 0.01743 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323196.0 ave 323196 max 323196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323196 Ave neighs/atom = 80.799000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.750480857534, Press = -0.532802734579505 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -13087.97 -13087.97 -13261.516 -13261.516 335.7367 335.7367 67540.709 67540.709 -213.24513 -213.24513 92000 -13082.521 -13082.521 -13256.765 -13256.765 337.08696 337.08696 67589.753 67589.753 -420.21796 -420.21796 Loop time of 72.8369 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.232 hours/ns, 13.729 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.633 | 72.633 | 72.633 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034902 | 0.034902 | 0.034902 | 0.0 | 0.05 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.15147 | 0.15147 | 0.15147 | 0.0 | 0.21 Other | | 0.01737 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322966.0 ave 322966 max 322966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322966 Ave neighs/atom = 80.741500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.765541461773, Press = 0.237348999141994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -13082.521 -13082.521 -13256.765 -13256.765 337.08696 337.08696 67589.753 67589.753 -420.21796 -420.21796 93000 -13086.895 -13086.895 -13260.131 -13260.131 335.13581 335.13581 67510.946 67510.946 122.25574 122.25574 Loop time of 73.1254 on 1 procs for 1000 steps with 4000 atoms Performance: 1.182 ns/day, 20.313 hours/ns, 13.675 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.921 | 72.921 | 72.921 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03524 | 0.03524 | 0.03524 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.15203 | 0.15203 | 0.15203 | 0.0 | 0.21 Other | | 0.01754 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322742.0 ave 322742 max 322742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322742 Ave neighs/atom = 80.685500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.769354455229, Press = -0.221789769178756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -13086.895 -13086.895 -13260.131 -13260.131 335.13581 335.13581 67510.946 67510.946 122.25574 122.25574 94000 -13087.769 -13087.769 -13257.497 -13257.497 328.35033 328.35033 67534.37 67534.37 40.779648 40.779648 Loop time of 73.7913 on 1 procs for 1000 steps with 4000 atoms Performance: 1.171 ns/day, 20.498 hours/ns, 13.552 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.585 | 73.585 | 73.585 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03547 | 0.03547 | 0.03547 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15356 | 0.15356 | 0.15356 | 0.0 | 0.21 Other | | 0.01755 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322998.0 ave 322998 max 322998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322998 Ave neighs/atom = 80.749500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.749886786793, Press = -0.121026845980945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -13087.769 -13087.769 -13257.497 -13257.497 328.35033 328.35033 67534.37 67534.37 40.779648 40.779648 95000 -13083.548 -13083.548 -13258.333 -13258.333 338.1332 338.1332 67546.23 67546.23 -41.60739 -41.60739 Loop time of 73.231 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.342 hours/ns, 13.655 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.026 | 73.026 | 73.026 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035165 | 0.035165 | 0.035165 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.15193 | 0.15193 | 0.15193 | 0.0 | 0.21 Other | | 0.01736 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322940.0 ave 322940 max 322940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322940 Ave neighs/atom = 80.735000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.736899281675, Press = -0.0350681194506882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -13083.548 -13083.548 -13258.333 -13258.333 338.1332 338.1332 67546.23 67546.23 -41.60739 -41.60739 96000 -13089.785 -13089.785 -13262.713 -13262.713 334.54094 334.54094 67581.955 67581.955 -776.31354 -776.31354 Loop time of 74.4739 on 1 procs for 1000 steps with 4000 atoms Performance: 1.160 ns/day, 20.687 hours/ns, 13.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.267 | 74.267 | 74.267 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035485 | 0.035485 | 0.035485 | 0.0 | 0.05 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.15349 | 0.15349 | 0.15349 | 0.0 | 0.21 Other | | 0.01752 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322978.0 ave 322978 max 322978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322978 Ave neighs/atom = 80.744500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.741093486769, Press = -0.133875948681151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -13089.785 -13089.785 -13262.713 -13262.713 334.54094 334.54094 67581.955 67581.955 -776.31354 -776.31354 97000 -13086.364 -13086.364 -13257.362 -13257.362 330.80754 330.80754 67452.56 67452.56 1023.9118 1023.9118 Loop time of 73.2425 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.345 hours/ns, 13.653 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.038 | 73.038 | 73.038 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035022 | 0.035022 | 0.035022 | 0.0 | 0.05 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.15188 | 0.15188 | 0.15188 | 0.0 | 0.21 Other | | 0.01755 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322728.0 ave 322728 max 322728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322728 Ave neighs/atom = 80.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.764331469342, Press = 0.190829329924061 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -13086.364 -13086.364 -13257.362 -13257.362 330.80754 330.80754 67452.56 67452.56 1023.9118 1023.9118 98000 -13084.621 -13084.621 -13257.18 -13257.18 333.82623 333.82623 67606.859 67606.859 -705.62724 -705.62724 Loop time of 73.2494 on 1 procs for 1000 steps with 4000 atoms Performance: 1.180 ns/day, 20.347 hours/ns, 13.652 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.045 | 73.045 | 73.045 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035005 | 0.035005 | 0.035005 | 0.0 | 0.05 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.15189 | 0.15189 | 0.15189 | 0.0 | 0.21 Other | | 0.01736 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323294.0 ave 323294 max 323294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323294 Ave neighs/atom = 80.823500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.776365522954, Press = -0.527571544159964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -13084.621 -13084.621 -13257.18 -13257.18 333.82623 333.82623 67606.859 67606.859 -705.62724 -705.62724 99000 -13089 -13089 -13260.491 -13260.491 331.76245 331.76245 67501.134 67501.134 274.89055 274.89055 Loop time of 73.3765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.177 ns/day, 20.382 hours/ns, 13.628 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.172 | 73.172 | 73.172 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035146 | 0.035146 | 0.035146 | 0.0 | 0.05 Output | 3.79e-05 | 3.79e-05 | 3.79e-05 | 0.0 | 0.00 Modify | 0.15234 | 0.15234 | 0.15234 | 0.0 | 0.21 Other | | 0.01747 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322756.0 ave 322756 max 322756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322756 Ave neighs/atom = 80.689000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.803885862078, Press = 0.2983830916503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -13089 -13089 -13260.491 -13260.491 331.76245 331.76245 67501.134 67501.134 274.89055 274.89055 100000 -13081.974 -13081.974 -13257.025 -13257.025 338.64755 338.64755 67553.031 67553.031 31.902056 31.902056 Loop time of 73.654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.459 hours/ns, 13.577 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.449 | 73.449 | 73.449 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035157 | 0.035157 | 0.035157 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.15243 | 0.15243 | 0.15243 | 0.0 | 0.21 Other | | 0.01748 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323002.0 ave 323002 max 323002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323002 Ave neighs/atom = 80.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82116747842, Press = -0.267278806577317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -13081.974 -13081.974 -13257.025 -13257.025 338.64755 338.64755 67553.031 67553.031 31.902056 31.902056 101000 -13088.342 -13088.342 -13259.3 -13259.3 330.7294 330.7294 67535.026 67535.026 -24.859588 -24.859588 Loop time of 73.6714 on 1 procs for 1000 steps with 4000 atoms Performance: 1.173 ns/day, 20.464 hours/ns, 13.574 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.465 | 73.465 | 73.465 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035459 | 0.035459 | 0.035459 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.15352 | 0.15352 | 0.15352 | 0.0 | 0.21 Other | | 0.01761 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323038.0 ave 323038 max 323038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323038 Ave neighs/atom = 80.759500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833172547444, Press = 0.0147018217872944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -13088.342 -13088.342 -13259.3 -13259.3 330.7294 330.7294 67535.026 67535.026 -24.859588 -24.859588 102000 -13085.987 -13085.987 -13257.314 -13257.314 331.44499 331.44499 67522.635 67522.635 230.91162 230.91162 Loop time of 74.5206 on 1 procs for 1000 steps with 4000 atoms Performance: 1.159 ns/day, 20.700 hours/ns, 13.419 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.312 | 74.312 | 74.312 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035733 | 0.035733 | 0.035733 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15471 | 0.15471 | 0.15471 | 0.0 | 0.21 Other | | 0.0177 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322870.0 ave 322870 max 322870 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322870 Ave neighs/atom = 80.717500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82766236594, Press = -0.105195962164128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -13085.987 -13085.987 -13257.314 -13257.314 331.44499 331.44499 67522.635 67522.635 230.91162 230.91162 103000 -13089.047 -13089.047 -13262.419 -13262.419 335.39979 335.39979 67558.075 67558.075 -432.00331 -432.00331 Loop time of 73.1354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.181 ns/day, 20.315 hours/ns, 13.673 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.93 | 72.93 | 72.93 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035337 | 0.035337 | 0.035337 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.15216 | 0.15216 | 0.15216 | 0.0 | 0.21 Other | | 0.01748 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323086.0 ave 323086 max 323086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323086 Ave neighs/atom = 80.771500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830861494644, Press = -0.0439222625202326 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -13089.047 -13089.047 -13262.419 -13262.419 335.39979 335.39979 67558.075 67558.075 -432.00331 -432.00331 104000 -13083.784 -13083.784 -13258.988 -13258.988 338.94422 338.94422 67462.041 67462.041 815.75917 815.75917 Loop time of 74.2945 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.637 hours/ns, 13.460 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.086 | 74.086 | 74.086 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03716 | 0.03716 | 0.03716 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.21 Other | | 0.01782 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323016.0 ave 323016 max 323016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323016 Ave neighs/atom = 80.754000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836958641303, Press = -0.147412176357285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -13083.784 -13083.784 -13258.988 -13258.988 338.94422 338.94422 67462.041 67462.041 815.75917 815.75917 105000 -13092.126 -13092.126 -13260.258 -13260.258 325.26189 325.26189 67626.426 67626.426 -1217.4646 -1217.4646 Loop time of 72.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.188 ns/day, 20.209 hours/ns, 13.745 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.55 | 72.55 | 72.55 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035177 | 0.035177 | 0.035177 | 0.0 | 0.05 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.15143 | 0.15143 | 0.15143 | 0.0 | 0.21 Other | | 0.01746 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323204.0 ave 323204 max 323204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323204 Ave neighs/atom = 80.801000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.834711436413, Press = -0.254022091715829 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -13092.126 -13092.126 -13260.258 -13260.258 325.26189 325.26189 67626.426 67626.426 -1217.4646 -1217.4646 106000 -13085.705 -13085.705 -13258.797 -13258.797 334.85814 334.85814 67444.208 67444.208 1069.7734 1069.7734 Loop time of 73.7451 on 1 procs for 1000 steps with 4000 atoms Performance: 1.172 ns/day, 20.485 hours/ns, 13.560 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.539 | 73.539 | 73.539 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035563 | 0.035563 | 0.035563 | 0.0 | 0.05 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.15321 | 0.15321 | 0.15321 | 0.0 | 0.21 Other | | 0.01749 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322712.0 ave 322712 max 322712 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322712 Ave neighs/atom = 80.678000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82490068864, Press = 0.21776993978151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -13085.705 -13085.705 -13258.797 -13258.797 334.85814 334.85814 67444.208 67444.208 1069.7734 1069.7734 107000 -13085.86 -13085.86 -13259.572 -13259.572 336.05619 336.05619 67577.61 67577.61 -503.3538 -503.3538 Loop time of 73.34 on 1 procs for 1000 steps with 4000 atoms Performance: 1.178 ns/day, 20.372 hours/ns, 13.635 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.131 | 73.131 | 73.131 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035236 | 0.035236 | 0.035236 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.15592 | 0.15592 | 0.15592 | 0.0 | 0.21 Other | | 0.01754 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323350.0 ave 323350 max 323350 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323350 Ave neighs/atom = 80.837500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.812128218748, Press = -0.253975993117529 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -13085.86 -13085.86 -13259.572 -13259.572 336.05619 336.05619 67577.61 67577.61 -503.3538 -503.3538 108000 -13086.679 -13086.679 -13259.852 -13259.852 335.01506 335.01506 67518.32 67518.32 146.20467 146.20467 Loop time of 70.6493 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.625 hours/ns, 14.154 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.449 | 70.449 | 70.449 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034423 | 0.034423 | 0.034423 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.14924 | 0.14924 | 0.14924 | 0.0 | 0.21 Other | | 0.01702 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322910.0 ave 322910 max 322910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322910 Ave neighs/atom = 80.727500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814450842865, Press = -0.0040266651219785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -13086.679 -13086.679 -13259.852 -13259.852 335.01506 335.01506 67518.32 67518.32 146.20467 146.20467 109000 -13088.117 -13088.117 -13261.361 -13261.361 335.15199 335.15199 67538.022 67538.022 -181.93519 -181.93519 Loop time of 69.5615 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.323 hours/ns, 14.376 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.363 | 69.363 | 69.363 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034219 | 0.034219 | 0.034219 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.14749 | 0.14749 | 0.14749 | 0.0 | 0.21 Other | | 0.01686 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323028.0 ave 323028 max 323028 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323028 Ave neighs/atom = 80.757000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.816395440468, Press = -0.209750081632962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -13088.117 -13088.117 -13261.361 -13261.361 335.15199 335.15199 67538.022 67538.022 -181.93519 -181.93519 110000 -13084.894 -13084.894 -13261.869 -13261.869 342.36975 342.36975 67551.267 67551.267 -329.59167 -329.59167 Loop time of 69.8833 on 1 procs for 1000 steps with 4000 atoms Performance: 1.236 ns/day, 19.412 hours/ns, 14.310 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.684 | 69.684 | 69.684 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034353 | 0.034353 | 0.034353 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.14766 | 0.14766 | 0.14766 | 0.0 | 0.21 Other | | 0.01688 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.815115773777, Press = -0.0502715157087273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -13084.894 -13084.894 -13261.869 -13261.869 342.36975 342.36975 67551.267 67551.267 -329.59167 -329.59167 111000 -13090.947 -13090.947 -13260.806 -13260.806 328.60283 328.60283 67501.144 67501.144 273.45488 273.45488 Loop time of 70.6644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.629 hours/ns, 14.151 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.464 | 70.464 | 70.464 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034373 | 0.034373 | 0.034373 | 0.0 | 0.05 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.1487 | 0.1487 | 0.1487 | 0.0 | 0.21 Other | | 0.01694 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322980.0 ave 322980 max 322980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322980 Ave neighs/atom = 80.745000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.79680210795, Press = -0.214331713265788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -13090.947 -13090.947 -13260.806 -13260.806 328.60283 328.60283 67501.144 67501.144 273.45488 273.45488 112000 -13083.595 -13083.595 -13257.301 -13257.301 336.04577 336.04577 67572.475 67572.475 -265.52867 -265.52867 Loop time of 68.5319 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.037 hours/ns, 14.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.332 | 68.332 | 68.332 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034024 | 0.034024 | 0.034024 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.14916 | 0.14916 | 0.14916 | 0.0 | 0.22 Other | | 0.01661 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323112.0 ave 323112 max 323112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323112 Ave neighs/atom = 80.778000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.791761938435, Press = -0.0944004621728562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -13083.595 -13083.595 -13257.301 -13257.301 336.04577 336.04577 67572.475 67572.475 -265.52867 -265.52867 113000 -13087.073 -13087.073 -13260.019 -13260.019 334.57534 334.57534 67525.684 67525.684 85.251427 85.251427 Loop time of 68.3689 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.991 hours/ns, 14.627 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.173 | 68.173 | 68.173 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033502 | 0.033502 | 0.033502 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.14556 | 0.14556 | 0.14556 | 0.0 | 0.21 Other | | 0.01659 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322914.0 ave 322914 max 322914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322914 Ave neighs/atom = 80.728500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.798379186429, Press = -0.146344874343645 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -13087.073 -13087.073 -13260.019 -13260.019 334.57534 334.57534 67525.684 67525.684 85.251427 85.251427 114000 -13088.84 -13088.84 -13258.651 -13258.651 328.51111 328.51111 67542.245 67542.245 -107.16794 -107.16794 Loop time of 69.1158 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.199 hours/ns, 14.468 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.918 | 68.918 | 68.918 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034003 | 0.034003 | 0.034003 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.14705 | 0.14705 | 0.14705 | 0.0 | 0.21 Other | | 0.01678 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322992.0 ave 322992 max 322992 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322992 Ave neighs/atom = 80.748000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793663146053, Press = -0.161987503953777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -13088.84 -13088.84 -13258.651 -13258.651 328.51111 328.51111 67542.245 67542.245 -107.16794 -107.16794 115000 -13086.066 -13086.066 -13259.422 -13259.422 335.36875 335.36875 67554.696 67554.696 -222.12567 -222.12567 Loop time of 70.6316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.223 ns/day, 19.620 hours/ns, 14.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.431 | 70.431 | 70.431 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034447 | 0.034447 | 0.034447 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.14877 | 0.14877 | 0.14877 | 0.0 | 0.21 Other | | 0.01711 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323004.0 ave 323004 max 323004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323004 Ave neighs/atom = 80.751000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.801032635732, Press = -0.0643186743316065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -13086.066 -13086.066 -13259.422 -13259.422 335.36875 335.36875 67554.696 67554.696 -222.12567 -222.12567 116000 -13088.181 -13088.181 -13262.316 -13262.316 336.87508 336.87508 67515.194 67515.194 -15.111766 -15.111766 Loop time of 70.1781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.494 hours/ns, 14.249 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.977 | 69.977 | 69.977 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03465 | 0.03465 | 0.03465 | 0.0 | 0.05 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.1493 | 0.1493 | 0.1493 | 0.0 | 0.21 Other | | 0.01695 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322982.0 ave 322982 max 322982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322982 Ave neighs/atom = 80.745500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.80272842008, Press = -0.113135558711482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -13088.181 -13088.181 -13262.316 -13262.316 336.87508 336.87508 67515.194 67515.194 -15.111766 -15.111766 117000 -13086.323 -13086.323 -13258.648 -13258.648 333.37377 333.37377 67577.004 67577.004 -436.25253 -436.25253 Loop time of 70.1898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.231 ns/day, 19.497 hours/ns, 14.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.988 | 69.988 | 69.988 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034411 | 0.034411 | 0.034411 | 0.0 | 0.05 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.15061 | 0.15061 | 0.15061 | 0.0 | 0.21 Other | | 0.01702 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322932.0 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.804664559579, Press = -0.272753276265304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -13086.323 -13086.323 -13258.648 -13258.648 333.37377 333.37377 67577.004 67577.004 -436.25253 -436.25253 118000 -13090.619 -13090.619 -13259.02 -13259.02 325.78337 325.78337 67475.35 67475.35 611.5918 611.5918 Loop time of 69.9408 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.428 hours/ns, 14.298 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.741 | 69.741 | 69.741 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034286 | 0.034286 | 0.034286 | 0.0 | 0.05 Output | 3.96e-05 | 3.96e-05 | 3.96e-05 | 0.0 | 0.00 Modify | 0.14847 | 0.14847 | 0.14847 | 0.0 | 0.21 Other | | 0.01695 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322978.0 ave 322978 max 322978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322978 Ave neighs/atom = 80.744500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.814063388159, Press = 0.126413377464719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -13090.619 -13090.619 -13259.02 -13259.02 325.78337 325.78337 67475.35 67475.35 611.5918 611.5918 119000 -13091.352 -13091.352 -13262.923 -13262.923 331.91572 331.91572 67502.226 67502.226 160.82068 160.82068 Loop time of 69.5699 on 1 procs for 1000 steps with 4000 atoms Performance: 1.242 ns/day, 19.325 hours/ns, 14.374 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.372 | 69.372 | 69.372 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034041 | 0.034041 | 0.034041 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14702 | 0.14702 | 0.14702 | 0.0 | 0.21 Other | | 0.01687 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323314.0 ave 323314 max 323314 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323314 Ave neighs/atom = 80.828500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.811184131003, Press = -0.511989440955026 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -13091.352 -13091.352 -13262.923 -13262.923 331.91572 331.91572 67502.226 67502.226 160.82068 160.82068 120000 -13086.362 -13086.362 -13258.445 -13258.445 332.90675 332.90675 67569.24 67569.24 -330.61899 -330.61899 Loop time of 70.0167 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.449 hours/ns, 14.282 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.816 | 69.816 | 69.816 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03439 | 0.03439 | 0.03439 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.14982 | 0.14982 | 0.14982 | 0.0 | 0.21 Other | | 0.01688 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323102.0 ave 323102 max 323102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323102 Ave neighs/atom = 80.775500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.799291646176, Press = 0.244660077630592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -13086.362 -13086.362 -13258.445 -13258.445 332.90675 332.90675 67569.24 67569.24 -330.61899 -330.61899 121000 -13091.55 -13091.55 -13261.833 -13261.833 329.42451 329.42451 67503.279 67503.279 94.592293 94.592293 Loop time of 69.4548 on 1 procs for 1000 steps with 4000 atoms Performance: 1.244 ns/day, 19.293 hours/ns, 14.398 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.256 | 69.256 | 69.256 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034162 | 0.034162 | 0.034162 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.1474 | 0.1474 | 0.1474 | 0.0 | 0.21 Other | | 0.01681 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322864.0 ave 322864 max 322864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322864 Ave neighs/atom = 80.716000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.796175593802, Press = -0.325033855880846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -13091.55 -13091.55 -13261.833 -13261.833 329.42451 329.42451 67503.279 67503.279 94.592293 94.592293 122000 -13085.17 -13085.17 -13256.919 -13256.919 332.26029 332.26029 67565.722 67565.722 -222.06274 -222.06274 Loop time of 70.2794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.522 hours/ns, 14.229 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.079 | 70.079 | 70.079 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.035669 | 0.035669 | 0.035669 | 0.0 | 0.05 Output | 8.43e-05 | 8.43e-05 | 8.43e-05 | 0.0 | 0.00 Modify | 0.14801 | 0.14801 | 0.14801 | 0.0 | 0.21 Other | | 0.01696 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323276.0 ave 323276 max 323276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323276 Ave neighs/atom = 80.819000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.781013530416, Press = -0.108117336427592 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -13085.17 -13085.17 -13256.919 -13256.919 332.26029 332.26029 67565.722 67565.722 -222.06274 -222.06274 123000 -13082.847 -13082.847 -13256.696 -13256.696 336.32282 336.32282 67538.858 67538.858 176.41896 176.41896 Loop time of 68.8869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.254 ns/day, 19.135 hours/ns, 14.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.689 | 68.689 | 68.689 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033935 | 0.033935 | 0.033935 | 0.0 | 0.05 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.14697 | 0.14697 | 0.14697 | 0.0 | 0.21 Other | | 0.01671 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322902.0 ave 322902 max 322902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322902 Ave neighs/atom = 80.725500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.779579145703, Press = -0.120282913536215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -13082.847 -13082.847 -13256.696 -13256.696 336.32282 336.32282 67538.858 67538.858 176.41896 176.41896 124000 -13089.4 -13089.4 -13260.763 -13260.763 331.51518 331.51518 67539.406 67539.406 -219.90733 -219.90733 Loop time of 70.0389 on 1 procs for 1000 steps with 4000 atoms Performance: 1.234 ns/day, 19.455 hours/ns, 14.278 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.84 | 69.84 | 69.84 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034215 | 0.034215 | 0.034215 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.14806 | 0.14806 | 0.14806 | 0.0 | 0.21 Other | | 0.01697 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323000.0 ave 323000 max 323000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323000 Ave neighs/atom = 80.750000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.793270752308, Press = -0.158784493268425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -13089.4 -13089.4 -13260.763 -13260.763 331.51518 331.51518 67539.406 67539.406 -219.90733 -219.90733 125000 -13085.578 -13085.578 -13258.126 -13258.126 333.80667 333.80667 67483.598 67483.598 686.7063 686.7063 Loop time of 68.9644 on 1 procs for 1000 steps with 4000 atoms Performance: 1.253 ns/day, 19.157 hours/ns, 14.500 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.767 | 68.767 | 68.767 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033919 | 0.033919 | 0.033919 | 0.0 | 0.05 Output | 3.29e-05 | 3.29e-05 | 3.29e-05 | 0.0 | 0.00 Modify | 0.14662 | 0.14662 | 0.14662 | 0.0 | 0.21 Other | | 0.01678 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322904.0 ave 322904 max 322904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322904 Ave neighs/atom = 80.726000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.809754946113, Press = 0.043721902842921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -13085.578 -13085.578 -13258.126 -13258.126 333.80667 333.80667 67483.598 67483.598 686.7063 686.7063 126000 -13087.839 -13087.839 -13256.284 -13256.284 325.86748 325.86748 67574.67 67574.67 -321.7325 -321.7325 Loop time of 70.3604 on 1 procs for 1000 steps with 4000 atoms Performance: 1.228 ns/day, 19.545 hours/ns, 14.213 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.161 | 70.161 | 70.161 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034124 | 0.034124 | 0.034124 | 0.0 | 0.05 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.14858 | 0.14858 | 0.14858 | 0.0 | 0.21 Other | | 0.01689 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323108.0 ave 323108 max 323108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323108 Ave neighs/atom = 80.777000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828513778677, Press = -0.425690666420152 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -13087.839 -13087.839 -13256.284 -13256.284 325.86748 325.86748 67574.67 67574.67 -321.7325 -321.7325 127000 -13083.84 -13083.84 -13256.453 -13256.453 333.93299 333.93299 67542.198 67542.198 141.15401 141.15401 Loop time of 69.7829 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.384 hours/ns, 14.330 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.583 | 69.583 | 69.583 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034394 | 0.034394 | 0.034394 | 0.0 | 0.05 Output | 4.01e-05 | 4.01e-05 | 4.01e-05 | 0.0 | 0.00 Modify | 0.1483 | 0.1483 | 0.1483 | 0.0 | 0.21 Other | | 0.01693 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322910.0 ave 322910 max 322910 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322910 Ave neighs/atom = 80.727500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836809351854, Press = 0.209419187639399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -13083.84 -13083.84 -13256.453 -13256.453 333.93299 333.93299 67542.198 67542.198 141.15401 141.15401 128000 -13087.788 -13087.788 -13261.416 -13261.416 335.89519 335.89519 67472.914 67472.914 588.89094 588.89094 Loop time of 69.9581 on 1 procs for 1000 steps with 4000 atoms Performance: 1.235 ns/day, 19.433 hours/ns, 14.294 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.76 | 69.76 | 69.76 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034019 | 0.034019 | 0.034019 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.14762 | 0.14762 | 0.14762 | 0.0 | 0.21 Other | | 0.01692 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323108.0 ave 323108 max 323108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323108 Ave neighs/atom = 80.777000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.845135471098, Press = -0.456636078927996 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -13087.788 -13087.788 -13261.416 -13261.416 335.89519 335.89519 67472.914 67472.914 588.89094 588.89094 129000 -13086.699 -13086.699 -13259.798 -13259.798 334.87271 334.87271 67593.887 67593.887 -717.98493 -717.98493 Loop time of 70.0783 on 1 procs for 1000 steps with 4000 atoms Performance: 1.233 ns/day, 19.466 hours/ns, 14.270 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.878 | 69.878 | 69.878 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034498 | 0.034498 | 0.034498 | 0.0 | 0.05 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.1484 | 0.1484 | 0.1484 | 0.0 | 0.21 Other | | 0.01699 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323136.0 ave 323136 max 323136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323136 Ave neighs/atom = 80.784000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829534743049, Press = 0.127747769324807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -13086.699 -13086.699 -13259.798 -13259.798 334.87271 334.87271 67593.887 67593.887 -717.98493 -717.98493 130000 -13088.945 -13088.945 -13261.135 -13261.135 333.11279 333.11279 67476.86 67476.86 511.90232 511.90232 Loop time of 70.3211 on 1 procs for 1000 steps with 4000 atoms Performance: 1.229 ns/day, 19.534 hours/ns, 14.220 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.121 | 70.121 | 70.121 | 0.0 | 99.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034105 | 0.034105 | 0.034105 | 0.0 | 0.05 Output | 2.72e-05 | 2.72e-05 | 2.72e-05 | 0.0 | 0.00 Modify | 0.14848 | 0.14848 | 0.14848 | 0.0 | 0.21 Other | | 0.01698 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322780.0 ave 322780 max 322780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322780 Ave neighs/atom = 80.695000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83904778975, Press = -0.217670082195255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -13088.945 -13088.945 -13261.135 -13261.135 333.11279 333.11279 67476.86 67476.86 511.90232 511.90232 131000 -13084.03 -13084.03 -13255.201 -13255.201 331.14112 331.14112 67599.971 67599.971 -457.79427 -457.79427 Loop time of 69.798 on 1 procs for 1000 steps with 4000 atoms Performance: 1.238 ns/day, 19.388 hours/ns, 14.327 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.599 | 69.599 | 69.599 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034282 | 0.034282 | 0.034282 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.14785 | 0.14785 | 0.14785 | 0.0 | 0.21 Other | | 0.01696 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323180.0 ave 323180 max 323180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323180 Ave neighs/atom = 80.795000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848685852837, Press = -0.16679855806986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -13084.03 -13084.03 -13255.201 -13255.201 331.14112 331.14112 67599.971 67599.971 -457.79427 -457.79427 132000 -13089.921 -13089.921 -13261.954 -13261.954 332.80902 332.80902 67510.023 67510.023 62.855206 62.855206 Loop time of 67.1412 on 1 procs for 1000 steps with 4000 atoms Performance: 1.287 ns/day, 18.650 hours/ns, 14.894 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.944 | 66.944 | 66.944 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.034178 | 0.034178 | 0.034178 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14629 | 0.14629 | 0.14629 | 0.0 | 0.22 Other | | 0.01648 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322768.0 ave 322768 max 322768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322768 Ave neighs/atom = 80.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844777583182, Press = -0.0566459671422308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -13089.921 -13089.921 -13261.954 -13261.954 332.80902 332.80902 67510.023 67510.023 62.855206 62.855206 133000 -13083.905 -13083.905 -13259.692 -13259.692 340.07186 340.07186 67564.195 67564.195 -278.87001 -278.87001 Loop time of 67.1978 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.666 hours/ns, 14.881 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.004 | 67.004 | 67.004 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033255 | 0.033255 | 0.033255 | 0.0 | 0.05 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.1445 | 0.1445 | 0.1445 | 0.0 | 0.22 Other | | 0.01646 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322996.0 ave 322996 max 322996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322996 Ave neighs/atom = 80.749000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841823483997, Press = -0.131474966987915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -13083.905 -13083.905 -13259.692 -13259.692 340.07186 340.07186 67564.195 67564.195 -278.87001 -278.87001 134000 -13088.808 -13088.808 -13259.262 -13259.262 329.7542 329.7542 67500.621 67500.621 359.38919 359.38919 Loop time of 67.6968 on 1 procs for 1000 steps with 4000 atoms Performance: 1.276 ns/day, 18.805 hours/ns, 14.772 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.502 | 67.502 | 67.502 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 0.05 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.1447 | 0.1447 | 0.1447 | 0.0 | 0.21 Other | | 0.01644 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322798.0 ave 322798 max 322798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322798 Ave neighs/atom = 80.699500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844802414359, Press = -0.211005671173359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -13088.808 -13088.808 -13259.262 -13259.262 329.7542 329.7542 67500.621 67500.621 359.38919 359.38919 135000 -13084.302 -13084.302 -13254.895 -13254.895 330.02449 330.02449 67614.752 67614.752 -686.89701 -686.89701 Loop time of 67.5511 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.764 hours/ns, 14.804 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.356 | 67.356 | 67.356 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033416 | 0.033416 | 0.033416 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.14497 | 0.14497 | 0.14497 | 0.0 | 0.21 Other | | 0.01648 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323032.0 ave 323032 max 323032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323032 Ave neighs/atom = 80.758000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850690220641, Press = -0.114679788033338 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -13084.302 -13084.302 -13254.895 -13254.895 330.02449 330.02449 67614.752 67614.752 -686.89701 -686.89701 136000 -13092.988 -13092.988 -13262.579 -13262.579 328.0864 328.0864 67400.293 67400.293 1226.8272 1226.8272 Loop time of 67.1747 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.660 hours/ns, 14.887 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.981 | 66.981 | 66.981 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033218 | 0.033218 | 0.033218 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.1438 | 0.1438 | 0.1438 | 0.0 | 0.21 Other | | 0.01631 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322788.0 ave 322788 max 322788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322788 Ave neighs/atom = 80.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.841615974761, Press = -0.123348035893749 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -13092.988 -13092.988 -13262.579 -13262.579 328.0864 328.0864 67400.293 67400.293 1226.8272 1226.8272 137000 -13086.374 -13086.374 -13260.584 -13260.584 337.02146 337.02146 67660.769 67660.769 -1497.9688 -1497.9688 Loop time of 68.3277 on 1 procs for 1000 steps with 4000 atoms Performance: 1.264 ns/day, 18.980 hours/ns, 14.635 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.132 | 68.132 | 68.132 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033528 | 0.033528 | 0.033528 | 0.0 | 0.05 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.14595 | 0.14595 | 0.14595 | 0.0 | 0.21 Other | | 0.01657 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323426.0 ave 323426 max 323426 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323426 Ave neighs/atom = 80.856500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833729653764, Press = -0.278753273055938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -13086.374 -13086.374 -13260.584 -13260.584 337.02146 337.02146 67660.769 67660.769 -1497.9688 -1497.9688 138000 -13090.355 -13090.355 -13262.141 -13262.141 332.3317 332.3317 67451.441 67451.441 696.55485 696.55485 Loop time of 66.8806 on 1 procs for 1000 steps with 4000 atoms Performance: 1.292 ns/day, 18.578 hours/ns, 14.952 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.687 | 66.687 | 66.687 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033042 | 0.033042 | 0.033042 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.14429 | 0.14429 | 0.14429 | 0.0 | 0.22 Other | | 0.01633 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322748.0 ave 322748 max 322748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322748 Ave neighs/atom = 80.687000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.827903240445, Press = 0.0805049991309168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -13090.355 -13090.355 -13262.141 -13262.141 332.3317 332.3317 67451.441 67451.441 696.55485 696.55485 139000 -13084.969 -13084.969 -13257.032 -13257.032 332.86851 332.86851 67560.091 67560.091 -114.76104 -114.76104 Loop time of 67.8613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.850 hours/ns, 14.736 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.666 | 67.666 | 67.666 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033541 | 0.033541 | 0.033541 | 0.0 | 0.05 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.14495 | 0.14495 | 0.14495 | 0.0 | 0.21 Other | | 0.01654 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323088.0 ave 323088 max 323088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323088 Ave neighs/atom = 80.772000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828778780306, Press = -0.215471015471067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -13084.969 -13084.969 -13257.032 -13257.032 332.86851 332.86851 67560.091 67560.091 -114.76104 -114.76104 140000 -13088.62 -13088.62 -13261.012 -13261.012 333.50304 333.50304 67530.957 67530.957 -97.576915 -97.576915 Loop time of 67.204 on 1 procs for 1000 steps with 4000 atoms Performance: 1.286 ns/day, 18.668 hours/ns, 14.880 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.01 | 67.01 | 67.01 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033352 | 0.033352 | 0.033352 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.14446 | 0.14446 | 0.14446 | 0.0 | 0.21 Other | | 0.0164 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322960.0 ave 322960 max 322960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322960 Ave neighs/atom = 80.740000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843208649627, Press = -0.0461275656688343 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -13088.62 -13088.62 -13261.012 -13261.012 333.50304 333.50304 67530.957 67530.957 -97.576915 -97.576915 141000 -13081.701 -13081.701 -13257.658 -13257.658 340.40014 340.40014 67517.435 67517.435 326.26441 326.26441 Loop time of 67.5431 on 1 procs for 1000 steps with 4000 atoms Performance: 1.279 ns/day, 18.762 hours/ns, 14.805 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.349 | 67.349 | 67.349 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033321 | 0.033321 | 0.033321 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14482 | 0.14482 | 0.14482 | 0.0 | 0.21 Other | | 0.01639 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323030.0 ave 323030 max 323030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323030 Ave neighs/atom = 80.757500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.854953623359, Press = -0.344536936745401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -13081.701 -13081.701 -13257.658 -13257.658 340.40014 340.40014 67517.435 67517.435 326.26441 326.26441 142000 -13087.162 -13087.162 -13258.577 -13258.577 331.61449 331.61449 67621.005 67621.005 -1007.5903 -1007.5903 Loop time of 64.5632 on 1 procs for 1000 steps with 4000 atoms Performance: 1.338 ns/day, 17.934 hours/ns, 15.489 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.374 | 64.374 | 64.374 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032128 | 0.032128 | 0.032128 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.14075 | 0.14075 | 0.14075 | 0.0 | 0.22 Other | | 0.01586 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323138.0 ave 323138 max 323138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323138 Ave neighs/atom = 80.784500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859288809493, Press = -0.0709106969805086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -13087.162 -13087.162 -13258.577 -13258.577 331.61449 331.61449 67621.005 67621.005 -1007.5903 -1007.5903 143000 -13084.692 -13084.692 -13264.728 -13264.728 348.29233 348.29233 67379.505 67379.505 1473.0558 1473.0558 Loop time of 63.9992 on 1 procs for 1000 steps with 4000 atoms Performance: 1.350 ns/day, 17.778 hours/ns, 15.625 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.811 | 63.811 | 63.811 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032104 | 0.032104 | 0.032104 | 0.0 | 0.05 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 0.22 Other | | 0.01582 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322728.0 ave 322728 max 322728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322728 Ave neighs/atom = 80.682000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856334893681, Press = -0.163582725735302 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -13084.692 -13084.692 -13264.728 -13264.728 348.29233 348.29233 67379.505 67379.505 1473.0558 1473.0558 144000 -13094.281 -13094.281 -13261.556 -13261.556 323.60476 323.60476 67615.943 67615.943 -1247.3293 -1247.3293 Loop time of 64.5483 on 1 procs for 1000 steps with 4000 atoms Performance: 1.339 ns/day, 17.930 hours/ns, 15.492 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.359 | 64.359 | 64.359 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032218 | 0.032218 | 0.032218 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.14082 | 0.14082 | 0.14082 | 0.0 | 0.22 Other | | 0.01591 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323352.0 ave 323352 max 323352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323352 Ave neighs/atom = 80.838000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850097175578, Press = -0.288381527924222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -13094.281 -13094.281 -13261.556 -13261.556 323.60476 323.60476 67615.943 67615.943 -1247.3293 -1247.3293 145000 -13084.781 -13084.781 -13258.502 -13258.502 336.07446 336.07446 67484.273 67484.273 615.70515 615.70515 Loop time of 64.0241 on 1 procs for 1000 steps with 4000 atoms Performance: 1.349 ns/day, 17.784 hours/ns, 15.619 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.835 | 63.835 | 63.835 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031989 | 0.031989 | 0.031989 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.14114 | 0.14114 | 0.14114 | 0.0 | 0.22 Other | | 0.01592 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322722.0 ave 322722 max 322722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322722 Ave neighs/atom = 80.680500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.843604647938, Press = 0.0496367859644637 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -13084.781 -13084.781 -13258.502 -13258.502 336.07446 336.07446 67484.273 67484.273 615.70515 615.70515 146000 -13086.975 -13086.975 -13260.143 -13260.143 335.00631 335.00631 67553.188 67553.188 -281.77733 -281.77733 Loop time of 64.4354 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.899 hours/ns, 15.519 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.246 | 64.246 | 64.246 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032273 | 0.032273 | 0.032273 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.14087 | 0.14087 | 0.14087 | 0.0 | 0.22 Other | | 0.01584 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323086.0 ave 323086 max 323086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323086 Ave neighs/atom = 80.771500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.836712875879, Press = -0.25580404689466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -13086.975 -13086.975 -13260.143 -13260.143 335.00631 335.00631 67553.188 67553.188 -281.77733 -281.77733 147000 -13085.571 -13085.571 -13258.514 -13258.514 334.57116 334.57116 67556.1 67556.1 -207.70287 -207.70287 Loop time of 65.0808 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.078 hours/ns, 15.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.891 | 64.891 | 64.891 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032444 | 0.032444 | 0.032444 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.141 | 0.141 | 0.141 | 0.0 | 0.22 Other | | 0.01588 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322818.0 ave 322818 max 322818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322818 Ave neighs/atom = 80.704500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831094667339, Press = -0.0681340959220274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -13085.571 -13085.571 -13258.514 -13258.514 334.57116 334.57116 67556.1 67556.1 -207.70287 -207.70287 148000 -13089.552 -13089.552 -13262.138 -13262.138 333.87862 333.87862 67476.134 67476.134 480.09052 480.09052 Loop time of 64.1395 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.817 hours/ns, 15.591 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.951 | 63.951 | 63.951 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032187 | 0.032187 | 0.032187 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.14042 | 0.14042 | 0.14042 | 0.0 | 0.22 Other | | 0.01582 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322906.0 ave 322906 max 322906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322906 Ave neighs/atom = 80.726500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.833070766258, Press = -0.11489277430737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -13089.552 -13089.552 -13262.138 -13262.138 333.87862 333.87862 67476.134 67476.134 480.09052 480.09052 149000 -13081.986 -13081.986 -13256.349 -13256.349 337.31727 337.31727 67627.454 67627.454 -840.04102 -840.04102 Loop time of 65.2873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.135 hours/ns, 15.317 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.096 | 65.096 | 65.096 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032458 | 0.032458 | 0.032458 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.22 Other | | 0.01609 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323044.0 ave 323044 max 323044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323044 Ave neighs/atom = 80.761000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.850229329382, Press = -0.18712412715007 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -13081.986 -13081.986 -13256.349 -13256.349 337.31727 337.31727 67627.454 67627.454 -840.04102 -840.04102 150000 -13090.608 -13090.608 -13261.024 -13261.024 329.68285 329.68285 67394.625 67394.625 1386.5775 1386.5775 Loop time of 65.6039 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.223 hours/ns, 15.243 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.413 | 65.413 | 65.413 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032438 | 0.032438 | 0.032438 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.14202 | 0.14202 | 0.14202 | 0.0 | 0.22 Other | | 0.01601 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322800.0 ave 322800 max 322800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322800 Ave neighs/atom = 80.700000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855031092065, Press = 0.0479693246272313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -13090.608 -13090.608 -13261.024 -13261.024 329.68285 329.68285 67394.625 67394.625 1386.5775 1386.5775 151000 -13084.375 -13084.375 -13258.171 -13258.171 336.21973 336.21973 67599.041 67599.041 -681.67774 -681.67774 Loop time of 63.8316 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.731 hours/ns, 15.666 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.643 | 63.643 | 63.643 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032061 | 0.032061 | 0.032061 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.14032 | 0.14032 | 0.14032 | 0.0 | 0.22 Other | | 0.01587 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323456.0 ave 323456 max 323456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323456 Ave neighs/atom = 80.864000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871001592776, Press = -0.379870248480237 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -13084.375 -13084.375 -13258.171 -13258.171 336.21973 336.21973 67599.041 67599.041 -681.67774 -681.67774 152000 -13086.617 -13086.617 -13256.905 -13256.905 329.43321 329.43321 67513.094 67513.094 360.854 360.854 Loop time of 65.5873 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.219 hours/ns, 15.247 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.397 | 65.397 | 65.397 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032459 | 0.032459 | 0.032459 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.14179 | 0.14179 | 0.14179 | 0.0 | 0.22 Other | | 0.01591 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322762.0 ave 322762 max 322762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322762 Ave neighs/atom = 80.690500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.878305560243, Press = 0.0385433551925565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -13086.617 -13086.617 -13256.905 -13256.905 329.43321 329.43321 67513.094 67513.094 360.854 360.854 153000 -13087.619 -13087.619 -13258.127 -13258.127 329.85934 329.85934 67536.336 67536.336 -0.45202265 -0.45202265 Loop time of 66.3896 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.442 hours/ns, 15.063 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.198 | 66.198 | 66.198 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032706 | 0.032706 | 0.032706 | 0.0 | 0.05 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.1428 | 0.1428 | 0.1428 | 0.0 | 0.22 Other | | 0.01622 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.883216993451, Press = -0.224205759673168 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -13087.619 -13087.619 -13258.127 -13258.127 329.85934 329.85934 67536.336 67536.336 -0.45202265 -0.45202265 154000 -13088.566 -13088.566 -13262.235 -13262.235 335.97397 335.97397 67512.053 67512.053 59.016392 59.016392 Loop time of 64.3229 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.867 hours/ns, 15.547 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.134 | 64.134 | 64.134 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032194 | 0.032194 | 0.032194 | 0.0 | 0.05 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.14052 | 0.14052 | 0.14052 | 0.0 | 0.22 Other | | 0.01588 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323032.0 ave 323032 max 323032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323032 Ave neighs/atom = 80.758000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871936015729, Press = -0.0623551765871401 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -13088.566 -13088.566 -13262.235 -13262.235 335.97397 335.97397 67512.053 67512.053 59.016392 59.016392 155000 -13088.384 -13088.384 -13260.731 -13260.731 333.41702 333.41702 67531.185 67531.185 -122.56084 -122.56084 Loop time of 65.6853 on 1 procs for 1000 steps with 4000 atoms Performance: 1.315 ns/day, 18.246 hours/ns, 15.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.494 | 65.494 | 65.494 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032614 | 0.032614 | 0.032614 | 0.0 | 0.05 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.14235 | 0.14235 | 0.14235 | 0.0 | 0.22 Other | | 0.01613 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322972.0 ave 322972 max 322972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322972 Ave neighs/atom = 80.743000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.871088343747, Press = -0.224974689113883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -13088.384 -13088.384 -13260.731 -13260.731 333.41702 333.41702 67531.185 67531.185 -122.56084 -122.56084 156000 -13085.779 -13085.779 -13259.332 -13259.332 335.74987 335.74987 67571.673 67571.673 -468.01262 -468.01262 Loop time of 65.62 on 1 procs for 1000 steps with 4000 atoms Performance: 1.317 ns/day, 18.228 hours/ns, 15.239 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.43 | 65.43 | 65.43 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032402 | 0.032402 | 0.032402 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.14186 | 0.14186 | 0.14186 | 0.0 | 0.22 Other | | 0.01614 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322994.0 ave 322994 max 322994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322994 Ave neighs/atom = 80.748500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.860099605111, Press = -0.00205850439642556 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 156000 -13085.779 -13085.779 -13259.332 -13259.332 335.74987 335.74987 67571.673 67571.673 -468.01262 -468.01262 157000 -13085.551 -13085.551 -13259.499 -13259.499 336.51248 336.51248 67449.868 67449.868 956.81355 956.81355 Loop time of 64.9255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.035 hours/ns, 15.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.736 | 64.736 | 64.736 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032389 | 0.032389 | 0.032389 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.141 | 0.141 | 0.141 | 0.0 | 0.22 Other | | 0.01585 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322872.0 ave 322872 max 322872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322872 Ave neighs/atom = 80.718000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.85119912257, Press = -0.381262590243056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 157000 -13085.551 -13085.551 -13259.499 -13259.499 336.51248 336.51248 67449.868 67449.868 956.81355 956.81355 158000 -13088.471 -13088.471 -13258.437 -13258.437 328.81058 328.81058 67639.474 67639.474 -1129.1012 -1129.1012 Loop time of 65.9522 on 1 procs for 1000 steps with 4000 atoms Performance: 1.310 ns/day, 18.320 hours/ns, 15.162 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.76 | 65.76 | 65.76 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03264 | 0.03264 | 0.03264 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.14297 | 0.14297 | 0.14297 | 0.0 | 0.22 Other | | 0.01612 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158.0 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 80.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847365541818, Press = 0.0160028858708969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 158000 -13088.471 -13088.471 -13258.437 -13258.437 328.81058 328.81058 67639.474 67639.474 -1129.1012 -1129.1012 159000 -13083.134 -13083.134 -13254.094 -13254.094 330.73377 330.73377 67486.072 67486.072 916.3501 916.3501 Loop time of 64.1603 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.822 hours/ns, 15.586 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.972 | 63.972 | 63.972 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032205 | 0.032205 | 0.032205 | 0.0 | 0.05 Output | 3.49e-05 | 3.49e-05 | 3.49e-05 | 0.0 | 0.00 Modify | 0.14066 | 0.14066 | 0.14066 | 0.0 | 0.22 Other | | 0.01584 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322580.0 ave 322580 max 322580 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322580 Ave neighs/atom = 80.645000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849495788769, Press = -0.143954896654607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 159000 -13083.134 -13083.134 -13254.094 -13254.094 330.73377 330.73377 67486.072 67486.072 916.3501 916.3501 160000 -13087.547 -13087.547 -13261.391 -13261.391 336.31337 336.31337 67570.909 67570.909 -518.70779 -518.70779 Loop time of 65.151 on 1 procs for 1000 steps with 4000 atoms Performance: 1.326 ns/day, 18.098 hours/ns, 15.349 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.961 | 64.961 | 64.961 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032484 | 0.032484 | 0.032484 | 0.0 | 0.05 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.14127 | 0.14127 | 0.14127 | 0.0 | 0.22 Other | | 0.01595 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323182.0 ave 323182 max 323182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323182 Ave neighs/atom = 80.795500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.844624328692, Press = -0.154157896209515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 160000 -13087.547 -13087.547 -13261.391 -13261.391 336.31337 336.31337 67570.909 67570.909 -518.70779 -518.70779 161000 -13085.304 -13085.304 -13257.547 -13257.547 333.21523 333.21523 67502.83 67502.83 487.77274 487.77274 Loop time of 64.4459 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.902 hours/ns, 15.517 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.257 | 64.257 | 64.257 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032358 | 0.032358 | 0.032358 | 0.0 | 0.05 Output | 6.14e-05 | 6.14e-05 | 6.14e-05 | 0.0 | 0.00 Modify | 0.14082 | 0.14082 | 0.14082 | 0.0 | 0.22 Other | | 0.01588 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323090.0 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.772500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837476117356, Press = -0.0890989494116546 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 161000 -13085.304 -13085.304 -13257.547 -13257.547 333.21523 333.21523 67502.83 67502.83 487.77274 487.77274 162000 -13090.23 -13090.23 -13258.489 -13258.489 325.50945 325.50945 67613.554 67613.554 -931.61542 -931.61542 Loop time of 66.4755 on 1 procs for 1000 steps with 4000 atoms Performance: 1.300 ns/day, 18.465 hours/ns, 15.043 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.283 | 66.283 | 66.283 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032882 | 0.032882 | 0.032882 | 0.0 | 0.05 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.14306 | 0.14306 | 0.14306 | 0.0 | 0.22 Other | | 0.01619 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323068.0 ave 323068 max 323068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323068 Ave neighs/atom = 80.767000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.82791186129, Press = -0.375071906891175 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 162000 -13090.23 -13090.23 -13258.489 -13258.489 325.50945 325.50945 67613.554 67613.554 -931.61542 -931.61542 163000 -13089.764 -13089.764 -13261.1 -13261.1 331.46159 331.46159 67460.002 67460.002 666.49117 666.49117 Loop time of 64.72 on 1 procs for 1000 steps with 4000 atoms Performance: 1.335 ns/day, 17.978 hours/ns, 15.451 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.53 | 64.53 | 64.53 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032302 | 0.032302 | 0.032302 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.14165 | 0.14165 | 0.14165 | 0.0 | 0.22 Other | | 0.01605 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322878.0 ave 322878 max 322878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322878 Ave neighs/atom = 80.719500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.831072718729, Press = 0.172139030962304 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 163000 -13089.764 -13089.764 -13261.1 -13261.1 331.46159 331.46159 67460.002 67460.002 666.49117 666.49117 164000 -13084.492 -13084.492 -13255.131 -13255.131 330.11114 330.11114 67546.864 67546.864 59.797188 59.797188 Loop time of 64.6266 on 1 procs for 1000 steps with 4000 atoms Performance: 1.337 ns/day, 17.952 hours/ns, 15.473 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.437 | 64.437 | 64.437 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03227 | 0.03227 | 0.03227 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.14096 | 0.14096 | 0.14096 | 0.0 | 0.22 Other | | 0.01606 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323170.0 ave 323170 max 323170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323170 Ave neighs/atom = 80.792500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.828022583098, Press = -0.282735802602263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 164000 -13084.492 -13084.492 -13255.131 -13255.131 330.11114 330.11114 67546.864 67546.864 59.797188 59.797188 165000 -13089.961 -13089.961 -13262.377 -13262.377 333.55081 333.55081 67515.911 67515.911 -77.949003 -77.949003 Loop time of 64.7816 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.995 hours/ns, 15.436 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.592 | 64.592 | 64.592 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032436 | 0.032436 | 0.032436 | 0.0 | 0.05 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.1414 | 0.1414 | 0.1414 | 0.0 | 0.22 Other | | 0.01599 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323256.0 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837662285823, Press = -0.0227833150748281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 165000 -13089.961 -13089.961 -13262.377 -13262.377 333.55081 333.55081 67515.911 67515.911 -77.949003 -77.949003 166000 -13091.124 -13091.124 -13260.541 -13260.541 327.74817 327.74817 67486.431 67486.431 363.89099 363.89099 Loop time of 65.0506 on 1 procs for 1000 steps with 4000 atoms Performance: 1.328 ns/day, 18.070 hours/ns, 15.373 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.861 | 64.861 | 64.861 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032434 | 0.032434 | 0.032434 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.1413 | 0.1413 | 0.1413 | 0.0 | 0.22 Other | | 0.01587 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014.0 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 80.753500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832568232389, Press = -0.189798895659928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 166000 -13091.124 -13091.124 -13260.541 -13260.541 327.74817 327.74817 67486.431 67486.431 363.89099 363.89099 167000 -13085.487 -13085.487 -13257.811 -13257.811 333.37222 333.37222 67573.724 67573.724 -367.7138 -367.7138 Loop time of 65.8653 on 1 procs for 1000 steps with 4000 atoms Performance: 1.312 ns/day, 18.296 hours/ns, 15.182 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.674 | 65.674 | 65.674 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03254 | 0.03254 | 0.03254 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.14244 | 0.14244 | 0.14244 | 0.0 | 0.22 Other | | 0.01606 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323158.0 ave 323158 max 323158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323158 Ave neighs/atom = 80.789500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830402907566, Press = -0.047338268641849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 167000 -13085.487 -13085.487 -13257.811 -13257.811 333.37222 333.37222 67573.724 67573.724 -367.7138 -367.7138 168000 -13088.447 -13088.447 -13261.767 -13261.767 335.29886 335.29886 67427.524 67427.524 1026.6133 1026.6133 Loop time of 64.3318 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.870 hours/ns, 15.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.143 | 64.143 | 64.143 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032332 | 0.032332 | 0.032332 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.14059 | 0.14059 | 0.14059 | 0.0 | 0.22 Other | | 0.01583 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322932.0 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.821304571508, Press = -0.24571976664575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 168000 -13088.447 -13088.447 -13261.767 -13261.767 335.29886 335.29886 67427.524 67427.524 1026.6133 1026.6133 169000 -13084.849 -13084.849 -13258.089 -13258.089 335.14487 335.14487 67690.156 67690.156 -1646.2234 -1646.2234 Loop time of 64.9238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.331 ns/day, 18.034 hours/ns, 15.403 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.734 | 64.734 | 64.734 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032574 | 0.032574 | 0.032574 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.14154 | 0.14154 | 0.14154 | 0.0 | 0.22 Other | | 0.016 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323346.0 ave 323346 max 323346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323346 Ave neighs/atom = 80.836500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.830833107238, Press = -0.0637250168120205 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 169000 -13084.849 -13084.849 -13258.089 -13258.089 335.14487 335.14487 67690.156 67690.156 -1646.2234 -1646.2234 170000 -13087.491 -13087.491 -13261.156 -13261.156 335.96574 335.96574 67453.685 67453.685 801.68331 801.68331 Loop time of 63.8317 on 1 procs for 1000 steps with 4000 atoms Performance: 1.354 ns/day, 17.731 hours/ns, 15.666 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.644 | 63.644 | 63.644 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032155 | 0.032155 | 0.032155 | 0.0 | 0.05 Output | 3.87e-05 | 3.87e-05 | 3.87e-05 | 0.0 | 0.00 Modify | 0.13988 | 0.13988 | 0.13988 | 0.0 | 0.22 Other | | 0.0158 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322564.0 ave 322564 max 322564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322564 Ave neighs/atom = 80.641000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829354038248, Press = -0.104637610294008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 170000 -13087.491 -13087.491 -13261.156 -13261.156 335.96574 335.96574 67453.685 67453.685 801.68331 801.68331 171000 -13085.854 -13085.854 -13258.522 -13258.522 334.03853 334.03853 67602.989 67602.989 -768.04126 -768.04126 Loop time of 64.1362 on 1 procs for 1000 steps with 4000 atoms Performance: 1.347 ns/day, 17.816 hours/ns, 15.592 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.948 | 63.948 | 63.948 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032277 | 0.032277 | 0.032277 | 0.0 | 0.05 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.14048 | 0.14048 | 0.14048 | 0.0 | 0.22 Other | | 0.01585 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323202.0 ave 323202 max 323202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323202 Ave neighs/atom = 80.800500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835562044623, Press = -0.179275673604978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 171000 -13085.854 -13085.854 -13258.522 -13258.522 334.03853 334.03853 67602.989 67602.989 -768.04126 -768.04126 172000 -13083.81 -13083.81 -13258.099 -13258.099 337.17265 337.17265 67473.521 67473.521 779.56616 779.56616 Loop time of 63.5979 on 1 procs for 1000 steps with 4000 atoms Performance: 1.359 ns/day, 17.666 hours/ns, 15.724 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.411 | 63.411 | 63.411 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031957 | 0.031957 | 0.031957 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13944 | 0.13944 | 0.13944 | 0.0 | 0.22 Other | | 0.0157 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322932.0 ave 322932 max 322932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322932 Ave neighs/atom = 80.733000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840712889487, Press = 0.0102075600710165 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 172000 -13083.81 -13083.81 -13258.099 -13258.099 337.17265 337.17265 67473.521 67473.521 779.56616 779.56616 173000 -13090.657 -13090.657 -13261.676 -13261.676 330.84795 330.84795 67575.892 67575.892 -731.59868 -731.59868 Loop time of 63.9557 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.765 hours/ns, 15.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.768 | 63.768 | 63.768 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032024 | 0.032024 | 0.032024 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.1403 | 0.1403 | 0.1403 | 0.0 | 0.22 Other | | 0.01577 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323198.0 ave 323198 max 323198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323198 Ave neighs/atom = 80.799500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847815468737, Press = -0.248456071333263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 173000 -13090.657 -13090.657 -13261.676 -13261.676 330.84795 330.84795 67575.892 67575.892 -731.59868 -731.59868 174000 -13087.619 -13087.619 -13258.095 -13258.095 329.79656 329.79656 67503.172 67503.172 387.60986 387.60986 Loop time of 64.3323 on 1 procs for 1000 steps with 4000 atoms Performance: 1.343 ns/day, 17.870 hours/ns, 15.544 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.144 | 64.144 | 64.144 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032251 | 0.032251 | 0.032251 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.13992 | 0.13992 | 0.13992 | 0.0 | 0.22 Other | | 0.01577 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322852.0 ave 322852 max 322852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322852 Ave neighs/atom = 80.713000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847869055875, Press = 0.106230025271667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 174000 -13087.619 -13087.619 -13258.095 -13258.095 329.79656 329.79656 67503.172 67503.172 387.60986 387.60986 175000 -13091.188 -13091.188 -13261.335 -13261.335 329.1602 329.1602 67507.52 67507.52 102.53528 102.53528 Loop time of 63.7448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.355 ns/day, 17.707 hours/ns, 15.688 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.557 | 63.557 | 63.557 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032115 | 0.032115 | 0.032115 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.13961 | 0.13961 | 0.13961 | 0.0 | 0.22 Other | | 0.01571 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323130.0 ave 323130 max 323130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323130 Ave neighs/atom = 80.782500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838740438163, Press = -0.31440388229138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 175000 -13091.188 -13091.188 -13261.335 -13261.335 329.1602 329.1602 67507.52 67507.52 102.53528 102.53528 176000 -13084.531 -13084.531 -13259.326 -13259.326 338.15257 338.15257 67563.913 67563.913 -315.1936 -315.1936 Loop time of 63.9121 on 1 procs for 1000 steps with 4000 atoms Performance: 1.352 ns/day, 17.753 hours/ns, 15.647 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.724 | 63.724 | 63.724 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.032172 | 0.032172 | 0.032172 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13996 | 0.13996 | 0.13996 | 0.0 | 0.22 Other | | 0.01581 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322990.0 ave 322990 max 322990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322990 Ave neighs/atom = 80.747500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835575092412, Press = 0.0528363921105639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 176000 -13084.531 -13084.531 -13259.326 -13259.326 338.15257 338.15257 67563.913 67563.913 -315.1936 -315.1936 177000 -13089.169 -13089.169 -13260.3 -13260.3 331.06528 331.06528 67500.609 67500.609 276.08517 276.08517 Loop time of 62.4033 on 1 procs for 1000 steps with 4000 atoms Performance: 1.385 ns/day, 17.334 hours/ns, 16.025 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.218 | 62.218 | 62.218 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031264 | 0.031264 | 0.031264 | 0.0 | 0.05 Output | 5.71e-05 | 5.71e-05 | 5.71e-05 | 0.0 | 0.00 Modify | 0.13798 | 0.13798 | 0.13798 | 0.0 | 0.22 Other | | 0.01552 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322916.0 ave 322916 max 322916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322916 Ave neighs/atom = 80.729000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.839258756303, Press = -0.196639183419318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 177000 -13089.169 -13089.169 -13260.3 -13260.3 331.06528 331.06528 67500.609 67500.609 276.08517 276.08517 178000 -13084.914 -13084.914 -13259.037 -13259.037 336.85237 336.85237 67557.614 67557.614 -256.42976 -256.42976 Loop time of 62.4523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.348 hours/ns, 16.012 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.268 | 62.268 | 62.268 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031391 | 0.031391 | 0.031391 | 0.0 | 0.05 Output | 2.68e-05 | 2.68e-05 | 2.68e-05 | 0.0 | 0.00 Modify | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.22 Other | | 0.01549 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.856255455444, Press = -0.113958196238734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 178000 -13084.914 -13084.914 -13259.037 -13259.037 336.85237 336.85237 67557.614 67557.614 -256.42976 -256.42976 179000 -13085.401 -13085.401 -13258.635 -13258.635 335.13445 335.13445 67530.464 67530.464 120.82837 120.82837 Loop time of 63.1052 on 1 procs for 1000 steps with 4000 atoms Performance: 1.369 ns/day, 17.529 hours/ns, 15.847 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.919 | 62.919 | 62.919 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031623 | 0.031623 | 0.031623 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13866 | 0.13866 | 0.13866 | 0.0 | 0.22 Other | | 0.01557 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323022.0 ave 323022 max 323022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323022 Ave neighs/atom = 80.755500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.857036517786, Press = -0.0986712918880202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 179000 -13085.401 -13085.401 -13258.635 -13258.635 335.13445 335.13445 67530.464 67530.464 120.82837 120.82837 180000 -13087.442 -13087.442 -13259.081 -13259.081 332.04558 332.04558 67516.913 67516.913 214.1254 214.1254 Loop time of 61.7509 on 1 procs for 1000 steps with 4000 atoms Performance: 1.399 ns/day, 17.153 hours/ns, 16.194 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.567 | 61.567 | 61.567 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031188 | 0.031188 | 0.031188 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13721 | 0.13721 | 0.13721 | 0.0 | 0.22 Other | | 0.01529 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323056.0 ave 323056 max 323056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323056 Ave neighs/atom = 80.764000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.861292663781, Press = -0.214161792065391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 180000 -13087.442 -13087.442 -13259.081 -13259.081 332.04558 332.04558 67516.913 67516.913 214.1254 214.1254 181000 -13092.156 -13092.156 -13262.545 -13262.545 329.62833 329.62833 67565.134 67565.134 -696.19969 -696.19969 Loop time of 63.4 on 1 procs for 1000 steps with 4000 atoms Performance: 1.363 ns/day, 17.611 hours/ns, 15.773 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.214 | 63.214 | 63.214 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031671 | 0.031671 | 0.031671 | 0.0 | 0.05 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.13892 | 0.13892 | 0.13892 | 0.0 | 0.22 Other | | 0.01555 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323166.0 ave 323166 max 323166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323166 Ave neighs/atom = 80.791500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852804254239, Press = 0.0192622269910514 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 181000 -13092.156 -13092.156 -13262.545 -13262.545 329.62833 329.62833 67565.134 67565.134 -696.19969 -696.19969 182000 -13084.813 -13084.813 -13258.6 -13258.6 336.20269 336.20269 67456.579 67456.579 922.57916 922.57916 Loop time of 62.4691 on 1 procs for 1000 steps with 4000 atoms Performance: 1.383 ns/day, 17.353 hours/ns, 16.008 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.284 | 62.284 | 62.284 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031591 | 0.031591 | 0.031591 | 0.0 | 0.05 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.13841 | 0.13841 | 0.13841 | 0.0 | 0.22 Other | | 0.0154 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322892.0 ave 322892 max 322892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322892 Ave neighs/atom = 80.723000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.84868973821, Press = -0.29293551204322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 182000 -13084.813 -13084.813 -13258.6 -13258.6 336.20269 336.20269 67456.579 67456.579 922.57916 922.57916 183000 -13087.557 -13087.557 -13258.167 -13258.167 330.05644 330.05644 67606.223 67606.223 -778.79379 -778.79379 Loop time of 63.6406 on 1 procs for 1000 steps with 4000 atoms Performance: 1.358 ns/day, 17.678 hours/ns, 15.713 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.454 | 63.454 | 63.454 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031649 | 0.031649 | 0.031649 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13952 | 0.13952 | 0.13952 | 0.0 | 0.22 Other | | 0.01567 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323240.0 ave 323240 max 323240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323240 Ave neighs/atom = 80.810000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.848729510533, Press = -0.0406396918186942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 183000 -13087.557 -13087.557 -13258.167 -13258.167 330.05644 330.05644 67606.223 67606.223 -778.79379 -778.79379 184000 -13083.563 -13083.563 -13259.451 -13259.451 340.26855 340.26855 67510.321 67510.321 317.46678 317.46678 Loop time of 63.1826 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.551 hours/ns, 15.827 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.996 | 62.996 | 62.996 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03156 | 0.03156 | 0.03156 | 0.0 | 0.05 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.13894 | 0.13894 | 0.13894 | 0.0 | 0.22 Other | | 0.01557 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322784.0 ave 322784 max 322784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322784 Ave neighs/atom = 80.696000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.847709605276, Press = -0.096900570847164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 184000 -13083.563 -13083.563 -13259.451 -13259.451 340.26855 340.26855 67510.321 67510.321 317.46678 317.46678 185000 -13091.472 -13091.472 -13263.541 -13263.541 332.87995 332.87995 67495.835 67495.835 137.48074 137.48074 Loop time of 63.3212 on 1 procs for 1000 steps with 4000 atoms Performance: 1.364 ns/day, 17.589 hours/ns, 15.792 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.135 | 63.135 | 63.135 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031538 | 0.031538 | 0.031538 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13905 | 0.13905 | 0.13905 | 0.0 | 0.22 Other | | 0.0156 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323198.0 ave 323198 max 323198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323198 Ave neighs/atom = 80.799500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849805251906, Press = -0.115250063708607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 185000 -13091.472 -13091.472 -13263.541 -13263.541 332.87995 332.87995 67495.835 67495.835 137.48074 137.48074 186000 -13085.224 -13085.224 -13256.237 -13256.237 330.8354 330.8354 67567.694 67567.694 -245.6411 -245.6411 Loop time of 63.1814 on 1 procs for 1000 steps with 4000 atoms Performance: 1.367 ns/day, 17.550 hours/ns, 15.827 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.996 | 62.996 | 62.996 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031479 | 0.031479 | 0.031479 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13877 | 0.13877 | 0.13877 | 0.0 | 0.22 Other | | 0.01543 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323076.0 ave 323076 max 323076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323076 Ave neighs/atom = 80.769000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.838061080398, Press = -0.172343489024644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 186000 -13085.224 -13085.224 -13256.237 -13256.237 330.8354 330.8354 67567.694 67567.694 -245.6411 -245.6411 187000 -13086.664 -13086.664 -13258.881 -13258.881 333.16467 333.16467 67504.275 67504.275 408.69809 408.69809 Loop time of 62.0449 on 1 procs for 1000 steps with 4000 atoms Performance: 1.393 ns/day, 17.235 hours/ns, 16.117 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.86 | 61.86 | 61.86 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031413 | 0.031413 | 0.031413 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13761 | 0.13761 | 0.13761 | 0.0 | 0.22 Other | | 0.0155 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322922.0 ave 322922 max 322922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322922 Ave neighs/atom = 80.730500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.837420819792, Press = -0.0793491884766961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 187000 -13086.664 -13086.664 -13258.881 -13258.881 333.16467 333.16467 67504.275 67504.275 408.69809 408.69809 188000 -13081.047 -13081.047 -13251.258 -13251.258 329.28477 329.28477 67585.496 67585.496 12.974668 12.974668 Loop time of 62.3124 on 1 procs for 1000 steps with 4000 atoms Performance: 1.387 ns/day, 17.309 hours/ns, 16.048 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.128 | 62.128 | 62.128 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031364 | 0.031364 | 0.031364 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.1377 | 0.1377 | 0.1377 | 0.0 | 0.22 Other | | 0.01535 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323046.0 ave 323046 max 323046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323046 Ave neighs/atom = 80.761500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.83984943539, Press = -0.213072308529887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 188000 -13081.047 -13081.047 -13251.258 -13251.258 329.28477 329.28477 67585.496 67585.496 12.974668 12.974668 189000 -13088.472 -13088.472 -13261.607 -13261.607 334.94033 334.94033 67509.814 67509.814 134.18057 134.18057 Loop time of 60.6417 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.845 hours/ns, 16.490 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.46 | 60.46 | 60.46 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13549 | 0.13549 | 0.13549 | 0.0 | 0.22 Other | | 0.01525 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322922.0 ave 322922 max 322922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322922 Ave neighs/atom = 80.730500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.852519883599, Press = 0.10190690942845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 189000 -13088.472 -13088.472 -13261.607 -13261.607 334.94033 334.94033 67509.814 67509.814 134.18057 134.18057 190000 -13082.374 -13082.374 -13257.671 -13257.671 339.12476 339.12476 67545.21 67545.21 33.28743 33.28743 Loop time of 62.6681 on 1 procs for 1000 steps with 4000 atoms Performance: 1.379 ns/day, 17.408 hours/ns, 15.957 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.474 | 62.474 | 62.474 | 0.0 | 99.69 Neigh | 0.0089244 | 0.0089244 | 0.0089244 | 0.0 | 0.01 Comm | 0.032007 | 0.032007 | 0.032007 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.13792 | 0.13792 | 0.13792 | 0.0 | 0.22 Other | | 0.01529 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322722.0 ave 322722 max 322722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322722 Ave neighs/atom = 80.680500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.864230912167, Press = -0.312863667141363 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 190000 -13082.374 -13082.374 -13257.671 -13257.671 339.12476 339.12476 67545.21 67545.21 33.28743 33.28743 191000 -13088.996 -13088.996 -13261.699 -13261.699 334.10483 334.10483 67592.416 67592.416 -793.96366 -793.96366 Loop time of 61.0991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.972 hours/ns, 16.367 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.915 | 60.915 | 60.915 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031408 | 0.031408 | 0.031408 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13714 | 0.13714 | 0.13714 | 0.0 | 0.22 Other | | 0.01546 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322964.0 ave 322964 max 322964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322964 Ave neighs/atom = 80.741000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873944593768, Press = 0.061744011170487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 191000 -13088.996 -13088.996 -13261.699 -13261.699 334.10483 334.10483 67592.416 67592.416 -793.96366 -793.96366 192000 -13084.968 -13084.968 -13260.303 -13260.303 339.19698 339.19698 67469.217 67469.217 680.77326 680.77326 Loop time of 59.5772 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.549 hours/ns, 16.785 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.396 | 59.396 | 59.396 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030736 | 0.030736 | 0.030736 | 0.0 | 0.05 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.1356 | 0.1356 | 0.1356 | 0.0 | 0.23 Other | | 0.01519 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322748.0 ave 322748 max 322748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322748 Ave neighs/atom = 80.687000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879087254155, Press = -0.247295455466439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 192000 -13084.968 -13084.968 -13260.303 -13260.303 339.19698 339.19698 67469.217 67469.217 680.77326 680.77326 193000 -13087.504 -13087.504 -13257.787 -13257.787 329.4244 329.4244 67592.122 67592.122 -636.7007 -636.7007 Loop time of 59.2645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.462 hours/ns, 16.874 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.084 | 59.084 | 59.084 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030442 | 0.030442 | 0.030442 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13498 | 0.13498 | 0.13498 | 0.0 | 0.23 Other | | 0.01505 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323252.0 ave 323252 max 323252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323252 Ave neighs/atom = 80.813000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.873869706752, Press = -0.114195024209924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 193000 -13087.504 -13087.504 -13257.787 -13257.787 329.4244 329.4244 67592.122 67592.122 -636.7007 -636.7007 194000 -13089.942 -13089.942 -13258.794 -13258.794 326.65675 326.65675 67493.643 67493.643 386.64177 386.64177 Loop time of 59.5184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.452 ns/day, 16.533 hours/ns, 16.802 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.338 | 59.338 | 59.338 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030787 | 0.030787 | 0.030787 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13482 | 0.13482 | 0.13482 | 0.0 | 0.23 Other | | 0.01501 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322734.0 ave 322734 max 322734 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322734 Ave neighs/atom = 80.683500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.872615109382, Press = -0.150854194301845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 194000 -13089.942 -13089.942 -13258.794 -13258.794 326.65675 326.65675 67493.643 67493.643 386.64177 386.64177 195000 -13088.694 -13088.694 -13259.89 -13259.89 331.1917 331.1917 67579.53 67579.53 -653.0314 -653.0314 Loop time of 58.9835 on 1 procs for 1000 steps with 4000 atoms Performance: 1.465 ns/day, 16.384 hours/ns, 16.954 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.803 | 58.803 | 58.803 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030556 | 0.030556 | 0.030556 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.13447 | 0.13447 | 0.13447 | 0.0 | 0.23 Other | | 0.01517 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323014.0 ave 323014 max 323014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323014 Ave neighs/atom = 80.753500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858000444002, Press = -0.0813769795737385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 195000 -13088.694 -13088.694 -13259.89 -13259.89 331.1917 331.1917 67579.53 67579.53 -653.0314 -653.0314 196000 -13086.899 -13086.899 -13258.683 -13258.683 332.32881 332.32881 67402.389 67402.389 1548.0954 1548.0954 Loop time of 59.5448 on 1 procs for 1000 steps with 4000 atoms Performance: 1.451 ns/day, 16.540 hours/ns, 16.794 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.362 | 59.362 | 59.362 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030722 | 0.030722 | 0.030722 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13692 | 0.13692 | 0.13692 | 0.0 | 0.23 Other | | 0.01517 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322814.0 ave 322814 max 322814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322814 Ave neighs/atom = 80.703500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.859858768084, Press = -0.164599171571034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 196000 -13086.899 -13086.899 -13258.683 -13258.683 332.32881 332.32881 67402.389 67402.389 1548.0954 1548.0954 197000 -13086.003 -13086.003 -13257.337 -13257.337 331.45856 331.45856 67681.617 67681.617 -1523.6489 -1523.6489 Loop time of 61.2082 on 1 procs for 1000 steps with 4000 atoms Performance: 1.412 ns/day, 17.002 hours/ns, 16.338 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.024 | 61.024 | 61.024 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031106 | 0.031106 | 0.031106 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13716 | 0.13716 | 0.13716 | 0.0 | 0.22 Other | | 0.01537 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323458.0 ave 323458 max 323458 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323458 Ave neighs/atom = 80.864500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.858140738445, Press = -0.190195450888281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 197000 -13086.003 -13086.003 -13257.337 -13257.337 331.45856 331.45856 67681.617 67681.617 -1523.6489 -1523.6489 198000 -13089.861 -13089.861 -13262.577 -13262.577 334.13164 334.13164 67448.581 67448.581 681.23367 681.23367 Loop time of 59.9956 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.665 hours/ns, 16.668 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.814 | 59.814 | 59.814 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030627 | 0.030627 | 0.030627 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13594 | 0.13594 | 0.13594 | 0.0 | 0.23 Other | | 0.0151 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322574.0 ave 322574 max 322574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322574 Ave neighs/atom = 80.643500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.862539122735, Press = -0.00977359583104052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 198000 -13089.861 -13089.861 -13262.577 -13262.577 334.13164 334.13164 67448.581 67448.581 681.23367 681.23367 199000 -13091.022 -13091.022 -13260.423 -13260.423 327.7161 327.7161 67529.225 67529.225 -117.45609 -117.45609 Loop time of 59.5866 on 1 procs for 1000 steps with 4000 atoms Performance: 1.450 ns/day, 16.552 hours/ns, 16.782 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.405 | 59.405 | 59.405 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030889 | 0.030889 | 0.030889 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13518 | 0.13518 | 0.13518 | 0.0 | 0.23 Other | | 0.01515 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323256.0 ave 323256 max 323256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323256 Ave neighs/atom = 80.814000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86616661003, Press = -0.217521979168703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 199000 -13091.022 -13091.022 -13260.423 -13260.423 327.7161 327.7161 67529.225 67529.225 -117.45609 -117.45609 200000 -13087.621 -13087.621 -13259.563 -13259.563 332.63439 332.63439 67525.526 67525.526 6.6329715 6.6329715 Loop time of 60.0638 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.684 hours/ns, 16.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.882 | 59.882 | 59.882 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030689 | 0.030689 | 0.030689 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.13571 | 0.13571 | 0.13571 | 0.0 | 0.23 Other | | 0.01511 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323064.0 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855506206053, Press = -0.0651513103382721 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 200000 -13087.621 -13087.621 -13259.563 -13259.563 332.63439 332.63439 67525.526 67525.526 6.6329715 6.6329715 201000 -13090.188 -13090.188 -13261.808 -13261.808 332.01088 332.01088 67511.964 67511.964 -4.8553265 -4.8553265 Loop time of 60.0051 on 1 procs for 1000 steps with 4000 atoms Performance: 1.440 ns/day, 16.668 hours/ns, 16.665 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.815 | 59.815 | 59.815 | 0.0 | 99.68 Neigh | 0.0089107 | 0.0089107 | 0.0089107 | 0.0 | 0.01 Comm | 0.031278 | 0.031278 | 0.031278 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13522 | 0.13522 | 0.13522 | 0.0 | 0.23 Other | | 0.01513 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323076.0 ave 323076 max 323076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323076 Ave neighs/atom = 80.769000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.855681761332, Press = -0.201967046119969 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 201000 -13090.188 -13090.188 -13261.808 -13261.808 332.01088 332.01088 67511.964 67511.964 -4.8553265 -4.8553265 202000 -13084.61 -13084.61 -13259.391 -13259.391 338.12524 338.12524 67559.72 67559.72 -226.57327 -226.57327 Loop time of 60.8837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.419 ns/day, 16.912 hours/ns, 16.425 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.701 | 60.701 | 60.701 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031139 | 0.031139 | 0.031139 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13667 | 0.13667 | 0.13667 | 0.0 | 0.22 Other | | 0.0153 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322952.0 ave 322952 max 322952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322952 Ave neighs/atom = 80.738000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.853920659002, Press = -0.14994040758719 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 202000 -13084.61 -13084.61 -13259.391 -13259.391 338.12524 338.12524 67559.72 67559.72 -226.57327 -226.57327 203000 -13093.379 -13093.379 -13264.304 -13264.304 330.66573 330.66573 67504.911 67504.911 -7.8530928 -7.8530928 Loop time of 60.6113 on 1 procs for 1000 steps with 4000 atoms Performance: 1.425 ns/day, 16.836 hours/ns, 16.499 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.429 | 60.429 | 60.429 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030973 | 0.030973 | 0.030973 | 0.0 | 0.05 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.13641 | 0.13641 | 0.13641 | 0.0 | 0.23 Other | | 0.0154 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322984.0 ave 322984 max 322984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322984 Ave neighs/atom = 80.746000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846753926259, Press = -0.0821973964333772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 203000 -13093.379 -13093.379 -13264.304 -13264.304 330.66573 330.66573 67504.911 67504.911 -7.8530928 -7.8530928 204000 -13087.996 -13087.996 -13260.852 -13260.852 334.40069 334.40069 67548.277 67548.277 -244.59082 -244.59082 Loop time of 60.7741 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.882 hours/ns, 16.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.591 | 60.591 | 60.591 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031048 | 0.031048 | 0.031048 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.1366 | 0.1366 | 0.1366 | 0.0 | 0.22 Other | | 0.01528 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323066.0 ave 323066 max 323066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323066 Ave neighs/atom = 80.766500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851826953957, Press = -0.201402097130964 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 204000 -13087.996 -13087.996 -13260.852 -13260.852 334.40069 334.40069 67548.277 67548.277 -244.59082 -244.59082 205000 -13087.264 -13087.264 -13257.48 -13257.48 329.29354 329.29354 67503.015 67503.015 424.64209 424.64209 Loop time of 60.2255 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.729 hours/ns, 16.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.043 | 60.043 | 60.043 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030905 | 0.030905 | 0.030905 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13635 | 0.13635 | 0.13635 | 0.0 | 0.23 Other | | 0.0152 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322930.0 ave 322930 max 322930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322930 Ave neighs/atom = 80.732500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851551365272, Press = -0.0395443463451774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 205000 -13087.264 -13087.264 -13257.48 -13257.48 329.29354 329.29354 67503.015 67503.015 424.64209 424.64209 206000 -13086.957 -13086.957 -13258.484 -13258.484 331.83152 331.83152 67530.359 67530.359 78.221997 78.221997 Loop time of 60.9531 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.931 hours/ns, 16.406 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.77 | 60.77 | 60.77 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030974 | 0.030974 | 0.030974 | 0.0 | 0.05 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.13681 | 0.13681 | 0.13681 | 0.0 | 0.22 Other | | 0.01539 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323102.0 ave 323102 max 323102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323102 Ave neighs/atom = 80.775500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.846626375682, Press = -0.307178529279684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 206000 -13086.957 -13086.957 -13258.484 -13258.484 331.83152 331.83152 67530.359 67530.359 78.221997 78.221997 207000 -13093.938 -13093.938 -13264.404 -13264.404 329.77771 329.77771 67561.196 67561.196 -723.3923 -723.3923 Loop time of 60.1664 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.713 hours/ns, 16.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.985 | 59.985 | 59.985 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030819 | 0.030819 | 0.030819 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13581 | 0.13581 | 0.13581 | 0.0 | 0.23 Other | | 0.0152 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.842616853382, Press = 0.01154751253896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 207000 -13093.938 -13093.938 -13264.404 -13264.404 329.77771 329.77771 67561.196 67561.196 -723.3923 -723.3923 208000 -13084.033 -13084.033 -13256.094 -13256.094 332.86257 332.86257 67435.625 67435.625 1319.0667 1319.0667 Loop time of 60.2501 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.736 hours/ns, 16.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.068 | 60.068 | 60.068 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030793 | 0.030793 | 0.030793 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.23 Other | | 0.01508 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322812.0 ave 322812 max 322812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322812 Ave neighs/atom = 80.703000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.835076056621, Press = -0.292828743279691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 208000 -13084.033 -13084.033 -13256.094 -13256.094 332.86257 332.86257 67435.625 67435.625 1319.0667 1319.0667 209000 -13085.446 -13085.446 -13258.397 -13258.397 334.58574 334.58574 67619.256 67619.256 -930.61175 -930.61175 Loop time of 60.8503 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.903 hours/ns, 16.434 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.667 | 60.667 | 60.667 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031098 | 0.031098 | 0.031098 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13689 | 0.13689 | 0.13689 | 0.0 | 0.22 Other | | 0.01539 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323306.0 ave 323306 max 323306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323306 Ave neighs/atom = 80.826500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.829338791279, Press = -0.0505081229467949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 209000 -13085.446 -13085.446 -13258.397 -13258.397 334.58574 334.58574 67619.256 67619.256 -930.61175 -930.61175 210000 -13088.345 -13088.345 -13259.438 -13259.438 330.99186 330.99186 67477.67 67477.67 584.02899 584.02899 Loop time of 61.4296 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.064 hours/ns, 16.279 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.246 | 61.246 | 61.246 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031072 | 0.031072 | 0.031072 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13743 | 0.13743 | 0.13743 | 0.0 | 0.22 Other | | 0.01538 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322804.0 ave 322804 max 322804 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322804 Ave neighs/atom = 80.701000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.832413555664, Press = -0.148099976654012 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 210000 -13088.345 -13088.345 -13259.438 -13259.438 330.99186 330.99186 67477.67 67477.67 584.02899 584.02899 211000 -13088.299 -13088.299 -13260.247 -13260.247 332.64537 332.64537 67566.888 67566.888 -451.81574 -451.81574 Loop time of 60.7911 on 1 procs for 1000 steps with 4000 atoms Performance: 1.421 ns/day, 16.886 hours/ns, 16.450 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.608 | 60.608 | 60.608 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030807 | 0.030807 | 0.030807 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13665 | 0.13665 | 0.13665 | 0.0 | 0.22 Other | | 0.01525 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323062.0 ave 323062 max 323062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323062 Ave neighs/atom = 80.765500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.840113723972, Press = -0.16653676728892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 211000 -13088.299 -13088.299 -13260.247 -13260.247 332.64537 332.64537 67566.888 67566.888 -451.81574 -451.81574 212000 -13086.291 -13086.291 -13258.124 -13258.124 332.42371 332.42371 67516.249 67516.249 318.85932 318.85932 Loop time of 59.8824 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.634 hours/ns, 16.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.701 | 59.701 | 59.701 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030681 | 0.030681 | 0.030681 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13526 | 0.13526 | 0.13526 | 0.0 | 0.23 Other | | 0.01517 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322760.0 ave 322760 max 322760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322760 Ave neighs/atom = 80.690000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.849428475695, Press = -0.10845474310895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 212000 -13086.291 -13086.291 -13258.124 -13258.124 332.42371 332.42371 67516.249 67516.249 318.85932 318.85932 213000 -13091.917 -13091.917 -13261.734 -13261.734 328.52113 328.52113 67531.68 67531.68 -191.80566 -191.80566 Loop time of 59.6847 on 1 procs for 1000 steps with 4000 atoms Performance: 1.448 ns/day, 16.579 hours/ns, 16.755 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.504 | 59.504 | 59.504 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030669 | 0.030669 | 0.030669 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13538 | 0.13538 | 0.13538 | 0.0 | 0.23 Other | | 0.01505 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323110.0 ave 323110 max 323110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323110 Ave neighs/atom = 80.777500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851577730888, Press = -0.204996623238383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 213000 -13091.917 -13091.917 -13261.734 -13261.734 328.52113 328.52113 67531.68 67531.68 -191.80566 -191.80566 214000 -13084.868 -13084.868 -13259.366 -13259.366 337.57917 337.57917 67526.027 67526.027 146.13436 146.13436 Loop time of 60.3279 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.758 hours/ns, 16.576 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.145 | 60.145 | 60.145 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030981 | 0.030981 | 0.030981 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.13668 | 0.13668 | 0.13668 | 0.0 | 0.23 Other | | 0.01519 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323064.0 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.851257631804, Press = 0.0283356434350685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 214000 -13084.868 -13084.868 -13259.366 -13259.366 337.57917 337.57917 67526.027 67526.027 146.13436 146.13436 215000 -13088.721 -13088.721 -13261.321 -13261.321 333.90596 333.90596 67476.398 67476.398 528.04897 528.04897 Loop time of 60.5986 on 1 procs for 1000 steps with 4000 atoms Performance: 1.426 ns/day, 16.833 hours/ns, 16.502 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.416 | 60.416 | 60.416 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03079 | 0.03079 | 0.03079 | 0.0 | 0.05 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.13649 | 0.13649 | 0.13649 | 0.0 | 0.23 Other | | 0.01535 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323004.0 ave 323004 max 323004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323004 Ave neighs/atom = 80.751000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.863971052895, Press = -0.316533859443578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 215000 -13088.721 -13088.721 -13261.321 -13261.321 333.90596 333.90596 67476.398 67476.398 528.04897 528.04897 216000 -13082.757 -13082.757 -13259.211 -13259.211 341.3618 341.3618 67653.22 67653.22 -1205.3985 -1205.3985 Loop time of 60.1906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.720 hours/ns, 16.614 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.009 | 60.009 | 60.009 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0308 | 0.0308 | 0.0308 | 0.0 | 0.05 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.13588 | 0.13588 | 0.13588 | 0.0 | 0.23 Other | | 0.01528 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323222.0 ave 323222 max 323222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323222 Ave neighs/atom = 80.805500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.86635061246, Press = 0.00791392256471933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 216000 -13082.757 -13082.757 -13259.211 -13259.211 341.3618 341.3618 67653.22 67653.22 -1205.3985 -1205.3985 217000 -13090.038 -13090.038 -13261.509 -13261.509 331.72329 331.72329 67460.976 67460.976 655.46337 655.46337 Loop time of 60.2602 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.739 hours/ns, 16.595 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.078 | 60.078 | 60.078 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 0.05 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.13595 | 0.13595 | 0.13595 | 0.0 | 0.23 Other | | 0.01525 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322634.0 ave 322634 max 322634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322634 Ave neighs/atom = 80.658500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.869367895654, Press = -0.128820989313983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 217000 -13090.038 -13090.038 -13261.509 -13261.509 331.72329 331.72329 67460.976 67460.976 655.46337 655.46337 218000 -13083.733 -13083.733 -13256.543 -13256.543 334.31269 334.31269 67577.341 67577.341 -297.4422 -297.4422 Loop time of 59.7442 on 1 procs for 1000 steps with 4000 atoms Performance: 1.446 ns/day, 16.596 hours/ns, 16.738 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.563 | 59.563 | 59.563 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03078 | 0.03078 | 0.03078 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13517 | 0.13517 | 0.13517 | 0.0 | 0.23 Other | | 0.01515 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323222.0 ave 323222 max 323222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323222 Ave neighs/atom = 80.805500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.879338813073, Press = -0.14483021341919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 218000 -13083.733 -13083.733 -13256.543 -13256.543 334.31269 334.31269 67577.341 67577.341 -297.4422 -297.4422 219000 -13088.444 -13088.444 -13262.838 -13262.838 337.37723 337.37723 67483.578 67483.578 287.52208 287.52208 Loop time of 61.1006 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.972 hours/ns, 16.366 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.917 | 60.917 | 60.917 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031016 | 0.031016 | 0.031016 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13711 | 0.13711 | 0.13711 | 0.0 | 0.22 Other | | 0.01542 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322794.0 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.886120395943, Press = -0.122653711910172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 219000 -13088.444 -13088.444 -13262.838 -13262.838 337.37723 337.37723 67483.578 67483.578 287.52208 287.52208 220000 -13080.445 -13080.445 -13255.215 -13255.215 338.1054 338.1054 67626.888 67626.888 -678.30688 -678.30688 Loop time of 59.4794 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.522 hours/ns, 16.813 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.3 | 59.3 | 59.3 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030515 | 0.030515 | 0.030515 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13422 | 0.13422 | 0.13422 | 0.0 | 0.23 Other | | 0.01492 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323144.0 ave 323144 max 323144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323144 Ave neighs/atom = 80.786000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895836443977, Press = -0.210341594804015 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 220000 -13080.445 -13080.445 -13255.215 -13255.215 338.1054 338.1054 67626.888 67626.888 -678.30688 -678.30688 221000 -13087.753 -13087.753 -13258.916 -13258.916 331.12685 331.12685 67473.479 67473.479 672.26974 672.26974 Loop time of 60.2053 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.724 hours/ns, 16.610 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.023 | 60.023 | 60.023 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030833 | 0.030833 | 0.030833 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13591 | 0.13591 | 0.13591 | 0.0 | 0.23 Other | | 0.01523 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322862.0 ave 322862 max 322862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322862 Ave neighs/atom = 80.715500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901462602424, Press = -0.037545258645538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 221000 -13087.753 -13087.753 -13258.916 -13258.916 331.12685 331.12685 67473.479 67473.479 672.26974 672.26974 222000 -13084.085 -13084.085 -13260.615 -13260.615 341.50988 341.50988 67593.35 67593.35 -629.37934 -629.37934 Loop time of 60.0397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.439 ns/day, 16.678 hours/ns, 16.656 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.858 | 59.858 | 59.858 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030806 | 0.030806 | 0.030806 | 0.0 | 0.05 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.13561 | 0.13561 | 0.13561 | 0.0 | 0.23 Other | | 0.01534 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323102.0 ave 323102 max 323102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323102 Ave neighs/atom = 80.775500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.901247931815, Press = -0.274816768958677 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 222000 -13084.085 -13084.085 -13260.615 -13260.615 341.50988 341.50988 67593.35 67593.35 -629.37934 -629.37934 223000 -13086.348 -13086.348 -13258.268 -13258.268 332.59099 332.59099 67551.777 67551.777 -123.83822 -123.83822 Loop time of 61.222 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.006 hours/ns, 16.334 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.038 | 61.038 | 61.038 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03111 | 0.03111 | 0.03111 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13752 | 0.13752 | 0.13752 | 0.0 | 0.22 Other | | 0.0153 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322778.0 ave 322778 max 322778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322778 Ave neighs/atom = 80.694500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.898642248603, Press = 0.0191162370845194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 223000 -13086.348 -13086.348 -13258.268 -13258.268 332.59099 332.59099 67551.777 67551.777 -123.83822 -123.83822 224000 -13091.519 -13091.519 -13262.513 -13262.513 330.79947 330.79947 67444.879 67444.879 790.60956 790.60956 Loop time of 61.4578 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.072 hours/ns, 16.271 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.274 | 61.274 | 61.274 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031189 | 0.031189 | 0.031189 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13725 | 0.13725 | 0.13725 | 0.0 | 0.22 Other | | 0.0154 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323052.0 ave 323052 max 323052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323052 Ave neighs/atom = 80.763000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890581689549, Press = -0.276094675418684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 224000 -13091.519 -13091.519 -13262.513 -13262.513 330.79947 330.79947 67444.879 67444.879 790.60956 790.60956 225000 -13084.96 -13084.96 -13257.653 -13257.653 334.08722 334.08722 67652.071 67652.071 -1113.4631 -1113.4631 Loop time of 61.1083 on 1 procs for 1000 steps with 4000 atoms Performance: 1.414 ns/day, 16.975 hours/ns, 16.364 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.925 | 60.925 | 60.925 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030919 | 0.030919 | 0.030919 | 0.0 | 0.05 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.13735 | 0.13735 | 0.13735 | 0.0 | 0.22 Other | | 0.01537 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323114.0 ave 323114 max 323114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323114 Ave neighs/atom = 80.778500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891686360926, Press = -0.0266693945206955 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 225000 -13084.96 -13084.96 -13257.653 -13257.653 334.08722 334.08722 67652.071 67652.071 -1113.4631 -1113.4631 226000 -13088.016 -13088.016 -13262.051 -13262.051 336.684 336.684 67496.259 67496.259 281.47526 281.47526 Loop time of 61.293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.026 hours/ns, 16.315 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.11 | 61.11 | 61.11 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030967 | 0.030967 | 0.030967 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.13718 | 0.13718 | 0.13718 | 0.0 | 0.22 Other | | 0.01525 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322710.0 ave 322710 max 322710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322710 Ave neighs/atom = 80.677500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.89796037368, Press = -0.123113684316478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 226000 -13088.016 -13088.016 -13262.051 -13262.051 336.684 336.684 67496.259 67496.259 281.47526 281.47526 227000 -13081.993 -13081.993 -13255.637 -13255.637 335.92735 335.92735 67565.988 67565.988 -49.539639 -49.539639 Loop time of 60.3392 on 1 procs for 1000 steps with 4000 atoms Performance: 1.432 ns/day, 16.761 hours/ns, 16.573 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.157 | 60.157 | 60.157 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030803 | 0.030803 | 0.030803 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13597 | 0.13597 | 0.13597 | 0.0 | 0.23 Other | | 0.01527 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323090.0 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.772500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.905647601578, Press = -0.135509263678737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 227000 -13081.993 -13081.993 -13255.637 -13255.637 335.92735 335.92735 67565.988 67565.988 -49.539639 -49.539639 228000 -13086.167 -13086.167 -13261.263 -13261.263 338.73576 338.73576 67518.082 67518.082 88.692644 88.692644 Loop time of 61.5221 on 1 procs for 1000 steps with 4000 atoms Performance: 1.404 ns/day, 17.089 hours/ns, 16.254 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.338 | 61.338 | 61.338 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030997 | 0.030997 | 0.030997 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13747 | 0.13747 | 0.13747 | 0.0 | 0.22 Other | | 0.01534 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323096.0 ave 323096 max 323096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323096 Ave neighs/atom = 80.774000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903284097766, Press = -0.129551134199285 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 228000 -13086.167 -13086.167 -13261.263 -13261.263 338.73576 338.73576 67518.082 67518.082 88.692644 88.692644 229000 -13092.401 -13092.401 -13263.425 -13263.425 330.85738 330.85738 67567.383 67567.383 -693.49242 -693.49242 Loop time of 62.1623 on 1 procs for 1000 steps with 4000 atoms Performance: 1.390 ns/day, 17.267 hours/ns, 16.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.977 | 61.977 | 61.977 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031425 | 0.031425 | 0.031425 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13799 | 0.13799 | 0.13799 | 0.0 | 0.22 Other | | 0.0156 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322972.0 ave 322972 max 322972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322972 Ave neighs/atom = 80.743000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.903598914195, Press = -0.23417686274101 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 229000 -13092.401 -13092.401 -13263.425 -13263.425 330.85738 330.85738 67567.383 67567.383 -693.49242 -693.49242 230000 -13086.426 -13086.426 -13260.589 -13260.589 336.93057 336.93057 67497.855 67497.855 360.54972 360.54972 Loop time of 61.6378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.402 ns/day, 17.122 hours/ns, 16.224 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.453 | 61.453 | 61.453 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031175 | 0.031175 | 0.031175 | 0.0 | 0.05 Output | 2.77e-05 | 2.77e-05 | 2.77e-05 | 0.0 | 0.00 Modify | 0.13784 | 0.13784 | 0.13784 | 0.0 | 0.22 Other | | 0.01545 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322832.0 ave 322832 max 322832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322832 Ave neighs/atom = 80.708000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.895260297707, Press = 0.000524594197028567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 230000 -13086.426 -13086.426 -13260.589 -13260.589 336.93057 336.93057 67497.855 67497.855 360.54972 360.54972 231000 -13089.053 -13089.053 -13262.598 -13262.598 335.7332 335.7332 67537.763 67537.763 -209.43354 -209.43354 Loop time of 61.7938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.398 ns/day, 17.165 hours/ns, 16.183 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.609 | 61.609 | 61.609 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031223 | 0.031223 | 0.031223 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13816 | 0.13816 | 0.13816 | 0.0 | 0.22 Other | | 0.0156 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323112.0 ave 323112 max 323112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323112 Ave neighs/atom = 80.778000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891367680866, Press = -0.354000086662567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 231000 -13089.053 -13089.053 -13262.598 -13262.598 335.7332 335.7332 67537.763 67537.763 -209.43354 -209.43354 232000 -13086.558 -13086.558 -13259.577 -13259.577 334.71793 334.71793 67565.029 67565.029 -266.18257 -266.18257 Loop time of 60.2147 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.726 hours/ns, 16.607 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.033 | 60.033 | 60.033 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030859 | 0.030859 | 0.030859 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13572 | 0.13572 | 0.13572 | 0.0 | 0.23 Other | | 0.01508 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322876.0 ave 322876 max 322876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322876 Ave neighs/atom = 80.719000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885735608583, Press = 0.0547419710592838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 232000 -13086.558 -13086.558 -13259.577 -13259.577 334.71793 334.71793 67565.029 67565.029 -266.18257 -266.18257 233000 -13088.5 -13088.5 -13262.82 -13262.82 337.23363 337.23363 67491.555 67491.555 234.65352 234.65352 Loop time of 60.2737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.433 ns/day, 16.743 hours/ns, 16.591 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.092 | 60.092 | 60.092 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030728 | 0.030728 | 0.030728 | 0.0 | 0.05 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.13601 | 0.13601 | 0.13601 | 0.0 | 0.23 Other | | 0.01524 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322748.0 ave 322748 max 322748 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322748 Ave neighs/atom = 80.687000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891263846454, Press = -0.214395324178024 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 233000 -13088.5 -13088.5 -13262.82 -13262.82 337.23363 337.23363 67491.555 67491.555 234.65352 234.65352 234000 -13084.939 -13084.939 -13257.437 -13257.437 333.7088 333.7088 67560.605 67560.605 -203.44775 -203.44775 Loop time of 60.9991 on 1 procs for 1000 steps with 4000 atoms Performance: 1.416 ns/day, 16.944 hours/ns, 16.394 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.816 | 60.816 | 60.816 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031078 | 0.031078 | 0.031078 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13713 | 0.13713 | 0.13713 | 0.0 | 0.22 Other | | 0.01534 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323080.0 ave 323080 max 323080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323080 Ave neighs/atom = 80.770000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.890260017325, Press = -0.0862175103632535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 234000 -13084.939 -13084.939 -13257.437 -13257.437 333.7088 333.7088 67560.605 67560.605 -203.44775 -203.44775 235000 -13089.074 -13089.074 -13258.726 -13258.726 328.20342 328.20342 67496.959 67496.959 374.74489 374.74489 Loop time of 60.6613 on 1 procs for 1000 steps with 4000 atoms Performance: 1.424 ns/day, 16.850 hours/ns, 16.485 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.478 | 60.478 | 60.478 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031109 | 0.031109 | 0.031109 | 0.0 | 0.05 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.13661 | 0.13661 | 0.13661 | 0.0 | 0.23 Other | | 0.01534 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323046.0 ave 323046 max 323046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323046 Ave neighs/atom = 80.761500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892757558461, Press = -0.142411686738723 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 235000 -13089.074 -13089.074 -13258.726 -13258.726 328.20342 328.20342 67496.959 67496.959 374.74489 374.74489 236000 -13086.191 -13086.191 -13260.404 -13260.404 337.02636 337.02636 67568.934 67568.934 -426.28603 -426.28603 Loop time of 61.4841 on 1 procs for 1000 steps with 4000 atoms Performance: 1.405 ns/day, 17.079 hours/ns, 16.264 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.3 | 61.3 | 61.3 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031076 | 0.031076 | 0.031076 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13738 | 0.13738 | 0.13738 | 0.0 | 0.22 Other | | 0.0154 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323090.0 ave 323090 max 323090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323090 Ave neighs/atom = 80.772500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.891406221023, Press = -0.150891666658997 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 236000 -13086.191 -13086.191 -13260.404 -13260.404 337.02636 337.02636 67568.934 67568.934 -426.28603 -426.28603 237000 -13092.621 -13092.621 -13261.974 -13261.974 327.62454 327.62454 67492.956 67492.956 199.86882 199.86882 Loop time of 61.2711 on 1 procs for 1000 steps with 4000 atoms Performance: 1.410 ns/day, 17.020 hours/ns, 16.321 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.087 | 61.087 | 61.087 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031277 | 0.031277 | 0.031277 | 0.0 | 0.05 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.13735 | 0.13735 | 0.13735 | 0.0 | 0.22 Other | | 0.01543 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322852.0 ave 322852 max 322852 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322852 Ave neighs/atom = 80.713000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.892604998201, Press = -0.0895861497062054 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 237000 -13092.621 -13092.621 -13261.974 -13261.974 327.62454 327.62454 67492.956 67492.956 199.86882 199.86882 238000 -13087.127 -13087.127 -13257.692 -13257.692 329.97051 329.97051 67523.541 67523.541 145.34537 145.34537 Loop time of 61.2293 on 1 procs for 1000 steps with 4000 atoms Performance: 1.411 ns/day, 17.008 hours/ns, 16.332 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.046 | 61.046 | 61.046 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031 | 0.031 | 0.031 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13711 | 0.13711 | 0.13711 | 0.0 | 0.22 Other | | 0.01551 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323184.0 ave 323184 max 323184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323184 Ave neighs/atom = 80.796000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.885038433483, Press = -0.20558001186389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 238000 -13087.127 -13087.127 -13257.692 -13257.692 329.97051 329.97051 67523.541 67523.541 145.34537 145.34537 239000 -13088.23 -13088.23 -13260.624 -13260.624 333.50816 333.50816 67568.358 67568.358 -482.14369 -482.14369 Loop time of 60.7758 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.882 hours/ns, 16.454 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.592 | 60.592 | 60.592 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03146 | 0.03146 | 0.03146 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13671 | 0.13671 | 0.13671 | 0.0 | 0.22 Other | | 0.01544 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323196.0 ave 323196 max 323196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323196 Ave neighs/atom = 80.799000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.888295597992, Press = -0.0776050841959575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 239000 -13088.23 -13088.23 -13260.624 -13260.624 333.50816 333.50816 67568.358 67568.358 -482.14369 -482.14369 240000 -13086.18 -13086.18 -13259.439 -13259.439 335.1806 335.1806 67418.063 67418.063 1282.7749 1282.7749 Loop time of 60.2 on 1 procs for 1000 steps with 4000 atoms Performance: 1.435 ns/day, 16.722 hours/ns, 16.611 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.017 | 60.017 | 60.017 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031009 | 0.031009 | 0.031009 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.1363 | 0.1363 | 0.1363 | 0.0 | 0.23 Other | | 0.01532 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322794.0 ave 322794 max 322794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322794 Ave neighs/atom = 80.698500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.893005442585, Press = -0.167295571509247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 240000 -13086.18 -13086.18 -13259.439 -13259.439 335.1806 335.1806 67418.063 67418.063 1282.7749 1282.7749 241000 -13082.659 -13082.659 -13255.287 -13255.287 333.96093 333.96093 67682.572 67682.572 -1396.0051 -1396.0051 Loop time of 60.827 on 1 procs for 1000 steps with 4000 atoms Performance: 1.420 ns/day, 16.896 hours/ns, 16.440 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.644 | 60.644 | 60.644 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031055 | 0.031055 | 0.031055 | 0.0 | 0.05 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.13669 | 0.13669 | 0.13669 | 0.0 | 0.22 Other | | 0.01541 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323154.0 ave 323154 max 323154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323154 Ave neighs/atom = 80.788500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902932993123, Press = -0.206551260378796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 241000 -13082.659 -13082.659 -13255.287 -13255.287 333.96093 333.96093 67682.572 67682.572 -1396.0051 -1396.0051 242000 -13086.037 -13086.037 -13258.857 -13258.857 334.33187 334.33187 67475.717 67475.717 707.43513 707.43513 Loop time of 60.4862 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.802 hours/ns, 16.533 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.303 | 60.303 | 60.303 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030866 | 0.030866 | 0.030866 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13644 | 0.13644 | 0.13644 | 0.0 | 0.23 Other | | 0.01536 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322644.0 ave 322644 max 322644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322644 Ave neighs/atom = 80.661000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.902768709896, Press = -0.075126048379756 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 242000 -13086.037 -13086.037 -13258.857 -13258.857 334.33187 334.33187 67475.717 67475.717 707.43513 707.43513 243000 -13087.954 -13087.954 -13259.821 -13259.821 332.48865 332.48865 67562.986 67562.986 -307.35658 -307.35658 Loop time of 60.081 on 1 procs for 1000 steps with 4000 atoms Performance: 1.438 ns/day, 16.689 hours/ns, 16.644 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.899 | 59.899 | 59.899 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030934 | 0.030934 | 0.030934 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.13553 | 0.13553 | 0.13553 | 0.0 | 0.23 Other | | 0.01529 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323024.0 ave 323024 max 323024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323024 Ave neighs/atom = 80.756000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.910406008024, Press = -0.186217810155479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 243000 -13087.954 -13087.954 -13259.821 -13259.821 332.48865 332.48865 67562.986 67562.986 -307.35658 -307.35658 244000 -13088.323 -13088.323 -13256.83 -13256.83 325.9877 325.9877 67476.786 67476.786 756.13002 756.13002 Loop time of 60.9703 on 1 procs for 1000 steps with 4000 atoms Performance: 1.417 ns/day, 16.936 hours/ns, 16.401 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.787 | 60.787 | 60.787 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031155 | 0.031155 | 0.031155 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13722 | 0.13722 | 0.13722 | 0.0 | 0.23 Other | | 0.01533 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322998.0 ave 322998 max 322998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322998 Ave neighs/atom = 80.749500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.907509581959, Press = -0.0836161702045683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 244000 -13088.323 -13088.323 -13256.83 -13256.83 325.9877 325.9877 67476.786 67476.786 756.13002 756.13002 245000 -13084.888 -13084.888 -13257.455 -13257.455 333.84156 333.84156 67568.059 67568.059 -256.14665 -256.14665 Loop time of 59.8062 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.613 hours/ns, 16.721 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.624 | 59.624 | 59.624 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03079 | 0.03079 | 0.03079 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13578 | 0.13578 | 0.13578 | 0.0 | 0.23 Other | | 0.0153 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323242.0 ave 323242 max 323242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323242 Ave neighs/atom = 80.810500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916429050291, Press = -0.192466384493642 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 245000 -13084.888 -13084.888 -13257.455 -13257.455 333.84156 333.84156 67568.059 67568.059 -256.14665 -256.14665 246000 -13083.456 -13083.456 -13257.07 -13257.07 335.86644 335.86644 67558.058 67558.058 -139.48686 -139.48686 Loop time of 59.4523 on 1 procs for 1000 steps with 4000 atoms Performance: 1.453 ns/day, 16.515 hours/ns, 16.820 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.271 | 59.271 | 59.271 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030756 | 0.030756 | 0.030756 | 0.0 | 0.05 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.13511 | 0.13511 | 0.13511 | 0.0 | 0.23 Other | | 0.01515 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322898.0 ave 322898 max 322898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322898 Ave neighs/atom = 80.724500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.918363192433, Press = -0.112637384824106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 246000 -13083.456 -13083.456 -13257.07 -13257.07 335.86644 335.86644 67558.058 67558.058 -139.48686 -139.48686 247000 -13089.131 -13089.131 -13260.383 -13260.383 331.29883 331.29883 67507.509 67507.509 217.40381 217.40381 Loop time of 61.4672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.406 ns/day, 17.074 hours/ns, 16.269 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.283 | 61.283 | 61.283 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031146 | 0.031146 | 0.031146 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13775 | 0.13775 | 0.13775 | 0.0 | 0.22 Other | | 0.01534 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322874.0 ave 322874 max 322874 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322874 Ave neighs/atom = 80.718500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924456276138, Press = -0.183316488036887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 247000 -13089.131 -13089.131 -13260.383 -13260.383 331.29883 331.29883 67507.509 67507.509 217.40381 217.40381 248000 -13082.588 -13082.588 -13257.606 -13257.606 338.58395 338.58395 67616.393 67616.393 -702.37869 -702.37869 Loop time of 59.8821 on 1 procs for 1000 steps with 4000 atoms Performance: 1.443 ns/day, 16.634 hours/ns, 16.699 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.701 | 59.701 | 59.701 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030878 | 0.030878 | 0.030878 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13544 | 0.13544 | 0.13544 | 0.0 | 0.23 Other | | 0.01515 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323104.0 ave 323104 max 323104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323104 Ave neighs/atom = 80.776000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.932361459751, Press = -0.118209548878134 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 248000 -13082.588 -13082.588 -13257.606 -13257.606 338.58395 338.58395 67616.393 67616.393 -702.37869 -702.37869 249000 -13086.205 -13086.205 -13257.092 -13257.092 330.59295 330.59295 67389.503 67389.503 1779.9806 1779.9806 Loop time of 60.2526 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.737 hours/ns, 16.597 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.071 | 60.071 | 60.071 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030741 | 0.030741 | 0.030741 | 0.0 | 0.05 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.13599 | 0.13599 | 0.13599 | 0.0 | 0.23 Other | | 0.01523 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322838.0 ave 322838 max 322838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322838 Ave neighs/atom = 80.709500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.92702673982, Press = -0.147352649863074 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 249000 -13086.205 -13086.205 -13257.092 -13257.092 330.59295 330.59295 67389.503 67389.503 1779.9806 1779.9806 250000 -13089.241 -13089.241 -13255.716 -13255.716 322.05816 322.05816 67633.092 67633.092 -1017.4631 -1017.4631 Loop time of 59.8539 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.626 hours/ns, 16.707 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.672 | 59.672 | 59.672 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030931 | 0.030931 | 0.030931 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13554 | 0.13554 | 0.13554 | 0.0 | 0.23 Other | | 0.01518 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323412.0 ave 323412 max 323412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323412 Ave neighs/atom = 80.853000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.924516015293, Press = -0.199184075600281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 250000 -13089.241 -13089.241 -13255.716 -13255.716 322.05816 322.05816 67633.092 67633.092 -1017.4631 -1017.4631 251000 -13088.186 -13088.186 -13259.305 -13259.305 331.04051 331.04051 67451.744 67451.744 882.52517 882.52517 Loop time of 60.1112 on 1 procs for 1000 steps with 4000 atoms Performance: 1.437 ns/day, 16.698 hours/ns, 16.636 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.929 | 59.929 | 59.929 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030846 | 0.030846 | 0.030846 | 0.0 | 0.05 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.13613 | 0.13613 | 0.13613 | 0.0 | 0.23 Other | | 0.01519 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322754.0 ave 322754 max 322754 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322754 Ave neighs/atom = 80.688500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.916897328639, Press = -0.027352613154511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 251000 -13088.186 -13088.186 -13259.305 -13259.305 331.04051 331.04051 67451.744 67451.744 882.52517 882.52517 252000 -13087.337 -13087.337 -13259.193 -13259.193 332.46591 332.46591 67584.885 67584.885 -657.36141 -657.36141 Loop time of 60.1762 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.716 hours/ns, 16.618 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.992 | 59.992 | 59.992 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030839 | 0.030839 | 0.030839 | 0.0 | 0.05 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.13796 | 0.13796 | 0.13796 | 0.0 | 0.23 Other | | 0.01521 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323174.0 ave 323174 max 323174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323174 Ave neighs/atom = 80.793500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.917223500259, Press = -0.273523784699846 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 252000 -13087.337 -13087.337 -13259.193 -13259.193 332.46591 332.46591 67584.885 67584.885 -657.36141 -657.36141 253000 -13087.665 -13087.665 -13260.69 -13260.69 334.72798 334.72798 67496.209 67496.209 296.41694 296.41694 Loop time of 59.3869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.455 ns/day, 16.496 hours/ns, 16.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.206 | 59.206 | 59.206 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030614 | 0.030614 | 0.030614 | 0.0 | 0.05 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.13507 | 0.13507 | 0.13507 | 0.0 | 0.23 Other | | 0.01512 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322900.0 ave 322900 max 322900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322900 Ave neighs/atom = 80.725000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.915448138499, Press = -0.0103917908952763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 253000 -13087.665 -13087.665 -13260.69 -13260.69 334.72798 334.72798 67496.209 67496.209 296.41694 296.41694 254000 -13083.099 -13083.099 -13256.473 -13256.473 335.40448 335.40448 67538.355 67538.355 105.24322 105.24322 Loop time of 60.1643 on 1 procs for 1000 steps with 4000 atoms Performance: 1.436 ns/day, 16.712 hours/ns, 16.621 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.982 | 59.982 | 59.982 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030884 | 0.030884 | 0.030884 | 0.0 | 0.05 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.13583 | 0.13583 | 0.13583 | 0.0 | 0.23 Other | | 0.01509 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323044.0 ave 323044 max 323044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323044 Ave neighs/atom = 80.761000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.920819946264, Press = -0.252826143204374 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 254000 -13083.099 -13083.099 -13256.473 -13256.473 335.40448 335.40448 67538.355 67538.355 105.24322 105.24322 255000 -13085.71 -13085.71 -13256.802 -13256.802 330.98969 330.98969 67625.616 67625.616 -848.50368 -848.50368 Loop time of 59.3428 on 1 procs for 1000 steps with 4000 atoms Performance: 1.456 ns/day, 16.484 hours/ns, 16.851 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.162 | 59.162 | 59.162 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030661 | 0.030661 | 0.030661 | 0.0 | 0.05 Output | 6.1e-05 | 6.1e-05 | 6.1e-05 | 0.0 | 0.00 Modify | 0.13488 | 0.13488 | 0.13488 | 0.0 | 0.23 Other | | 0.01523 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323008.0 ave 323008 max 323008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323008 Ave neighs/atom = 80.752000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.925448340316, Press = 0.0540001038964543 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 255000 -13085.71 -13085.71 -13256.802 -13256.802 330.98969 330.98969 67625.616 67625.616 -848.50368 -848.50368 256000 -13087.583 -13087.583 -13262.591 -13262.591 338.56487 338.56487 67382.994 67382.994 1536.3111 1536.3111 Loop time of 59.8498 on 1 procs for 1000 steps with 4000 atoms Performance: 1.444 ns/day, 16.625 hours/ns, 16.708 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.668 | 59.668 | 59.668 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030695 | 0.030695 | 0.030695 | 0.0 | 0.05 Output | 2.81e-05 | 2.81e-05 | 2.81e-05 | 0.0 | 0.00 Modify | 0.13576 | 0.13576 | 0.13576 | 0.0 | 0.23 Other | | 0.01513 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322824.0 ave 322824 max 322824 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322824 Ave neighs/atom = 80.706000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.936074549923, Press = -0.244055739738351 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 256000 -13087.583 -13087.583 -13262.591 -13262.591 338.56487 338.56487 67382.994 67382.994 1536.3111 1536.3111 257000 -13086.172 -13086.172 -13258.747 -13258.747 333.85901 333.85901 67600.809 67600.809 -727.03356 -727.03356 Loop time of 60.2403 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.733 hours/ns, 16.600 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.058 | 60.058 | 60.058 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030932 | 0.030932 | 0.030932 | 0.0 | 0.05 Output | 2.76e-05 | 2.76e-05 | 2.76e-05 | 0.0 | 0.00 Modify | 0.13579 | 0.13579 | 0.13579 | 0.0 | 0.23 Other | | 0.01518 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323404.0 ave 323404 max 323404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323404 Ave neighs/atom = 80.851000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.939941098091, Press = -0.114238718739434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 257000 -13086.172 -13086.172 -13258.747 -13258.747 333.85901 333.85901 67600.809 67600.809 -727.03356 -727.03356 258000 -13084.094 -13084.094 -13259.162 -13259.162 338.68087 338.68087 67508.896 67508.896 321.93123 321.93123 Loop time of 60.7536 on 1 procs for 1000 steps with 4000 atoms Performance: 1.422 ns/day, 16.876 hours/ns, 16.460 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.571 | 60.571 | 60.571 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03096 | 0.03096 | 0.03096 | 0.0 | 0.05 Output | 2.79e-05 | 2.79e-05 | 2.79e-05 | 0.0 | 0.00 Modify | 0.13649 | 0.13649 | 0.13649 | 0.0 | 0.22 Other | | 0.01529 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 322672.0 ave 322672 max 322672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 322672 Ave neighs/atom = 80.668000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.947746991685, Press = -0.113440759633664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 258000 -13084.094 -13084.094 -13259.162 -13259.162 338.68087 338.68087 67508.896 67508.896 321.93123 321.93123 259000 -13089.743 -13089.743 -13257.581 -13257.581 324.69384 324.69384 67537.312 67537.312 -83.950378 -83.950378 Loop time of 60.2637 on 1 procs for 1000 steps with 4000 atoms Performance: 1.434 ns/day, 16.740 hours/ns, 16.594 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.082 | 60.082 | 60.082 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030729 | 0.030729 | 0.030729 | 0.0 | 0.05 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.23 Other | | 0.01523 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323064.0 ave 323064 max 323064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323064 Ave neighs/atom = 80.766000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.954924678041, Press = -0.205862115115105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 259000 -13089.743 -13089.743 -13257.581 -13257.581 324.69384 324.69384 67537.312 67537.312 -83.950378 -83.950378 260000 -13082.984 -13082.984 -13257.07 -13257.07 336.7809 336.7809 67556.441 67556.441 -133.54613 -133.54613 Loop time of 59.7906 on 1 procs for 1000 steps with 4000 atoms Performance: 1.445 ns/day, 16.609 hours/ns, 16.725 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.61 | 59.61 | 59.61 | 0.0 | 99.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030571 | 0.030571 | 0.030571 | 0.0 | 0.05 Output | 2.82e-05 | 2.82e-05 | 2.82e-05 | 0.0 | 0.00 Modify | 0.13531 | 0.13531 | 0.13531 | 0.0 | 0.23 Other | | 0.01521 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 323038.0 ave 323038 max 323038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 323038 Ave neighs/atom = 80.759500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 67532.045778296 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0