# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.1465589627623562*${_u_distance} variable latticeconst_converted equal 3.1465589627623562*1 lattice bcc ${latticeconst_converted} lattice bcc 3.14655896276236 Lattice spacing in x,y,z = 3.1465590 3.1465590 3.1465590 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (31.465590 31.465590 31.465590) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 95.94*${_u_mass} variable mass_converted equal 95.94*1 kim_interactions Mo #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WangOhLee_2020_CuMo__MO_486450342170_000 pair_coeff * * Mo #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 95.94 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 31153.5557782513 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*${_u_distance}) variable V0_metal equal 31153.5557782513/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 31153.5557782513*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 31153.5557782513 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -13549.42 -13549.42 -13620 -13620 273.15 273.15 31153.556 31153.556 2419.8695 2419.8695 1000 -13477.19 -13477.19 -13555.159 -13555.159 301.74637 301.74637 31261.825 31261.825 2457.9577 2457.9577 Loop time of 29.5923 on 1 procs for 1000 steps with 2000 atoms Performance: 2.920 ns/day, 8.220 hours/ns, 33.793 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.447 | 29.447 | 29.447 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02599 | 0.02599 | 0.02599 | 0.0 | 0.09 Output | 5.05e-05 | 5.05e-05 | 5.05e-05 | 0.0 | 0.00 Modify | 0.10527 | 0.10527 | 0.10527 | 0.0 | 0.36 Other | | 0.01387 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13477.19 -13477.19 -13555.159 -13555.159 301.74637 301.74637 31261.825 31261.825 2457.9577 2457.9577 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2488 2975.2488 Loop time of 31.4694 on 1 procs for 1000 steps with 2000 atoms Performance: 2.746 ns/day, 8.742 hours/ns, 31.777 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.346 | 31.346 | 31.346 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026334 | 0.026334 | 0.026334 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.085532 | 0.085532 | 0.085532 | 0.0 | 0.27 Other | | 0.01128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133752.0 ave 133752 max 133752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133752 Ave neighs/atom = 66.876000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13475.798 -13475.798 -13547.037 -13547.037 275.70329 275.70329 31271.943 31271.943 2975.2488 2975.2488 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.5975 1881.5975 Loop time of 32.7021 on 1 procs for 1000 steps with 2000 atoms Performance: 2.642 ns/day, 9.084 hours/ns, 30.579 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.565 | 32.565 | 32.565 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040386 | 0.040386 | 0.040386 | 0.0 | 0.12 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.085137 | 0.085137 | 0.085137 | 0.0 | 0.26 Other | | 0.01114 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134246.0 ave 134246 max 134246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134246 Ave neighs/atom = 67.123000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13478.957 -13478.957 -13547.341 -13547.341 264.65222 264.65222 31278.949 31278.949 1881.5975 1881.5975 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3165 1163.3165 Loop time of 32.4008 on 1 procs for 1000 steps with 2000 atoms Performance: 2.667 ns/day, 9.000 hours/ns, 30.863 timesteps/s 81.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.258 | 32.258 | 32.258 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026313 | 0.026313 | 0.026313 | 0.0 | 0.08 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.10536 | 0.10536 | 0.10536 | 0.0 | 0.33 Other | | 0.0112 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134238.0 ave 134238 max 134238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134238 Ave neighs/atom = 67.119000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13475.231 -13475.231 -13545.016 -13545.016 270.07625 270.07625 31291.288 31291.288 1163.3165 1163.3165 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.39457 953.39457 Loop time of 30.2541 on 1 procs for 1000 steps with 2000 atoms Performance: 2.856 ns/day, 8.404 hours/ns, 33.053 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.11 | 30.11 | 30.11 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.35 Other | | 0.01119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134504.0 ave 134504 max 134504 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134504 Ave neighs/atom = 67.252000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.445955057639, Press = -18.382069529663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13479.371 -13479.371 -13546.566 -13546.566 260.05428 260.05428 31287.275 31287.275 953.39457 953.39457 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9356 1266.9356 Loop time of 31.9024 on 1 procs for 1000 steps with 2000 atoms Performance: 2.708 ns/day, 8.862 hours/ns, 31.346 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.773 | 31.773 | 31.773 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026408 | 0.026408 | 0.026408 | 0.0 | 0.08 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.091505 | 0.091505 | 0.091505 | 0.0 | 0.29 Other | | 0.01121 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134590.0 ave 134590 max 134590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134590 Ave neighs/atom = 67.295000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.641695700574, Press = 18.4353535456145 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13475.5 -13475.5 -13549.993 -13549.993 288.29517 288.29517 31283.443 31283.443 1266.9356 1266.9356 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65234 268.65234 31293.197 31293.197 751.96953 751.96953 Loop time of 29.6418 on 1 procs for 1000 steps with 2000 atoms Performance: 2.915 ns/day, 8.234 hours/ns, 33.736 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.495 | 29.495 | 29.495 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046141 | 0.046141 | 0.046141 | 0.0 | 0.16 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.089823 | 0.089823 | 0.089823 | 0.0 | 0.30 Other | | 0.01123 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134118.0 ave 134118 max 134118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134118 Ave neighs/atom = 67.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.731178741065, Press = 13.1485600656992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13477.173 -13477.173 -13546.591 -13546.591 268.65234 268.65234 31293.197 31293.197 751.96953 751.96953 8000 -13478.967 -13478.967 -13548.386 -13548.386 268.65923 268.65923 31299.855 31299.855 15.117174 15.117174 Loop time of 32.0232 on 1 procs for 1000 steps with 2000 atoms Performance: 2.698 ns/day, 8.895 hours/ns, 31.227 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.871 | 31.871 | 31.871 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046349 | 0.046349 | 0.046349 | 0.0 | 0.14 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.094827 | 0.094827 | 0.094827 | 0.0 | 0.30 Other | | 0.01147 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134358.0 ave 134358 max 134358 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134358 Ave neighs/atom = 67.179000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.476579523938, Press = -1.37976724444028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13478.967 -13478.967 -13548.386 -13548.386 268.65923 268.65923 31299.855 31299.855 15.117174 15.117174 9000 -13476.951 -13476.951 -13547.14 -13547.14 271.63875 271.63875 31308.086 31308.086 -370.17033 -370.17033 Loop time of 31.1147 on 1 procs for 1000 steps with 2000 atoms Performance: 2.777 ns/day, 8.643 hours/ns, 32.139 timesteps/s 84.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.983 | 30.983 | 30.983 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027922 | 0.027922 | 0.027922 | 0.0 | 0.09 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.092264 | 0.092264 | 0.092264 | 0.0 | 0.30 Other | | 0.01113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134100.0 ave 134100 max 134100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134100 Ave neighs/atom = 67.050000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.328524224434, Press = -2.69276753728732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13476.951 -13476.951 -13547.14 -13547.14 271.63875 271.63875 31308.086 31308.086 -370.17033 -370.17033 10000 -13481.873 -13481.873 -13549.928 -13549.928 263.38231 263.38231 31301.594 31301.594 -275.31084 -275.31084 Loop time of 30.8408 on 1 procs for 1000 steps with 2000 atoms Performance: 2.801 ns/day, 8.567 hours/ns, 32.425 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.673 | 30.673 | 30.673 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066484 | 0.066484 | 0.066484 | 0.0 | 0.22 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.08984 | 0.08984 | 0.08984 | 0.0 | 0.29 Other | | 0.01132 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134114.0 ave 134114 max 134114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134114 Ave neighs/atom = 67.057000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.176629227261, Press = -4.38458188004578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13481.873 -13481.873 -13549.928 -13549.928 263.38231 263.38231 31301.594 31301.594 -275.31084 -275.31084 11000 -13477.186 -13477.186 -13548.719 -13548.719 276.84255 276.84255 31307.535 31307.535 -619.41923 -619.41923 Loop time of 31.7269 on 1 procs for 1000 steps with 2000 atoms Performance: 2.723 ns/day, 8.813 hours/ns, 31.519 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.586 | 31.586 | 31.586 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026215 | 0.026215 | 0.026215 | 0.0 | 0.08 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.10325 | 0.10325 | 0.10325 | 0.0 | 0.33 Other | | 0.01114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133760.0 ave 133760 max 133760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133760 Ave neighs/atom = 66.880000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.021356605325, Press = -2.46753223658303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13477.186 -13477.186 -13548.719 -13548.719 276.84255 276.84255 31307.535 31307.535 -619.41923 -619.41923 12000 -13477.491 -13477.491 -13547.635 -13547.635 271.46645 271.46645 31317.206 31317.206 -1225.1467 -1225.1467 Loop time of 30.7803 on 1 procs for 1000 steps with 2000 atoms Performance: 2.807 ns/day, 8.550 hours/ns, 32.488 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.638 | 30.638 | 30.638 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026519 | 0.026519 | 0.026519 | 0.0 | 0.09 Output | 4.74e-05 | 4.74e-05 | 4.74e-05 | 0.0 | 0.00 Modify | 0.10447 | 0.10447 | 0.10447 | 0.0 | 0.34 Other | | 0.01121 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134208.0 ave 134208 max 134208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134208 Ave neighs/atom = 67.104000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.294602872745, Press = -1.62498074870769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13477.491 -13477.491 -13547.635 -13547.635 271.46645 271.46645 31317.206 31317.206 -1225.1467 -1225.1467 13000 -13476.84 -13476.84 -13547.916 -13547.916 275.07352 275.07352 31340.576 31340.576 -3346.0319 -3346.0319 Loop time of 31.183 on 1 procs for 1000 steps with 2000 atoms Performance: 2.771 ns/day, 8.662 hours/ns, 32.069 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.035 | 31.035 | 31.035 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026789 | 0.026789 | 0.026789 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.11013 | 0.11013 | 0.11013 | 0.0 | 0.35 Other | | 0.01118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134146.0 ave 134146 max 134146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134146 Ave neighs/atom = 67.073000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.297065523758, Press = -2.45756438861879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13476.84 -13476.84 -13547.916 -13547.916 275.07352 275.07352 31340.576 31340.576 -3346.0319 -3346.0319 14000 -13475.919 -13475.919 -13546.488 -13546.488 273.10992 273.10992 31346.499 31346.499 -3691.3805 -3691.3805 Loop time of 29.838 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.288 hours/ns, 33.514 timesteps/s 87.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.68 | 29.68 | 29.68 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026033 | 0.026033 | 0.026033 | 0.0 | 0.09 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.12045 | 0.12045 | 0.12045 | 0.0 | 0.40 Other | | 0.01106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133618.0 ave 133618 max 133618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133618 Ave neighs/atom = 66.809000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.446322879598, Press = -4.45065225591913 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13475.919 -13475.919 -13546.488 -13546.488 273.10992 273.10992 31346.499 31346.499 -3691.3805 -3691.3805 15000 -13476.642 -13476.642 -13548.092 -13548.092 276.51698 276.51698 31318.629 31318.629 -1442.9013 -1442.9013 Loop time of 28.219 on 1 procs for 1000 steps with 2000 atoms Performance: 3.062 ns/day, 7.839 hours/ns, 35.437 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.052 | 28.052 | 28.052 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045935 | 0.045935 | 0.045935 | 0.0 | 0.16 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.089729 | 0.089729 | 0.089729 | 0.0 | 0.32 Other | | 0.03118 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133682.0 ave 133682 max 133682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133682 Ave neighs/atom = 66.841000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.397376960927, Press = -5.25650552021485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13476.642 -13476.642 -13548.092 -13548.092 276.51698 276.51698 31318.629 31318.629 -1442.9013 -1442.9013 16000 -13478.733 -13478.733 -13547.639 -13547.639 266.67401 266.67401 31312.596 31312.596 -1087.8746 -1087.8746 Loop time of 27.8489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.102 ns/day, 7.736 hours/ns, 35.908 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.703 | 27.703 | 27.703 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026122 | 0.026122 | 0.026122 | 0.0 | 0.09 Output | 2.73e-05 | 2.73e-05 | 2.73e-05 | 0.0 | 0.00 Modify | 0.10869 | 0.10869 | 0.10869 | 0.0 | 0.39 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133988.0 ave 133988 max 133988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133988 Ave neighs/atom = 66.994000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.512262668928, Press = -5.3903012541691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13478.733 -13478.733 -13547.639 -13547.639 266.67401 266.67401 31312.596 31312.596 -1087.8746 -1087.8746 17000 -13475.588 -13475.588 -13546.478 -13546.478 274.35056 274.35056 31321.619 31321.619 -1532.3704 -1532.3704 Loop time of 29.18 on 1 procs for 1000 steps with 2000 atoms Performance: 2.961 ns/day, 8.106 hours/ns, 34.270 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.054 | 29.054 | 29.054 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025808 | 0.025808 | 0.025808 | 0.0 | 0.09 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089341 | 0.089341 | 0.089341 | 0.0 | 0.31 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134134.0 ave 134134 max 134134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134134 Ave neighs/atom = 67.067000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.50255249728, Press = -5.83999677175389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13475.588 -13475.588 -13546.478 -13546.478 274.35056 274.35056 31321.619 31321.619 -1532.3704 -1532.3704 18000 -13480.436 -13480.436 -13548.67 -13548.67 264.07402 264.07402 31319.559 31319.559 -1594.9012 -1594.9012 Loop time of 29.0286 on 1 procs for 1000 steps with 2000 atoms Performance: 2.976 ns/day, 8.064 hours/ns, 34.449 timesteps/s 90.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.872 | 28.872 | 28.872 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026266 | 0.026266 | 0.026266 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.11938 | 0.11938 | 0.11938 | 0.0 | 0.41 Other | | 0.01138 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133990.0 ave 133990 max 133990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133990 Ave neighs/atom = 66.995000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.371417566594, Press = -7.61110890754406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13480.436 -13480.436 -13548.67 -13548.67 264.07402 264.07402 31319.559 31319.559 -1594.9012 -1594.9012 19000 -13476.346 -13476.346 -13546.983 -13546.983 273.37511 273.37511 31309.232 31309.232 -583.81862 -583.81862 Loop time of 28.0432 on 1 procs for 1000 steps with 2000 atoms Performance: 3.081 ns/day, 7.790 hours/ns, 35.659 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.912 | 27.912 | 27.912 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026249 | 0.026249 | 0.026249 | 0.0 | 0.09 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.093439 | 0.093439 | 0.093439 | 0.0 | 0.33 Other | | 0.01156 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133802.0 ave 133802 max 133802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133802 Ave neighs/atom = 66.901000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.281275098421, Press = -8.04265961266926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13476.346 -13476.346 -13546.983 -13546.983 273.37511 273.37511 31309.232 31309.232 -583.81862 -583.81862 20000 -13479.637 -13479.637 -13549.988 -13549.988 272.26526 272.26526 31294.895 31294.895 174.27261 174.27261 Loop time of 28.8352 on 1 procs for 1000 steps with 2000 atoms Performance: 2.996 ns/day, 8.010 hours/ns, 34.680 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.656 | 28.656 | 28.656 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046124 | 0.046124 | 0.046124 | 0.0 | 0.16 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11939 | 0.11939 | 0.11939 | 0.0 | 0.41 Other | | 0.01331 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134172.0 ave 134172 max 134172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134172 Ave neighs/atom = 67.086000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.22200951407, Press = -4.21822853398936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13479.637 -13479.637 -13549.988 -13549.988 272.26526 272.26526 31294.895 31294.895 174.27261 174.27261 21000 -13475.51 -13475.51 -13547.197 -13547.197 277.43393 277.43393 31291.435 31291.435 1127.8378 1127.8378 Loop time of 28.6378 on 1 procs for 1000 steps with 2000 atoms Performance: 3.017 ns/day, 7.955 hours/ns, 34.919 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.511 | 28.511 | 28.511 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026154 | 0.026154 | 0.026154 | 0.0 | 0.09 Output | 4.9e-05 | 4.9e-05 | 4.9e-05 | 0.0 | 0.00 Modify | 0.089829 | 0.089829 | 0.089829 | 0.0 | 0.31 Other | | 0.01112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133984.0 ave 133984 max 133984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133984 Ave neighs/atom = 66.992000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.209408588191, Press = -2.23812794689234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13475.51 -13475.51 -13547.197 -13547.197 277.43393 277.43393 31291.435 31291.435 1127.8378 1127.8378 22000 -13480.311 -13480.311 -13548.728 -13548.728 264.78322 264.78322 31272.79 31272.79 2252.0515 2252.0515 Loop time of 29.6805 on 1 procs for 1000 steps with 2000 atoms Performance: 2.911 ns/day, 8.245 hours/ns, 33.692 timesteps/s 88.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.553 | 29.553 | 29.553 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026335 | 0.026335 | 0.026335 | 0.0 | 0.09 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089784 | 0.089784 | 0.089784 | 0.0 | 0.30 Other | | 0.01126 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134224.0 ave 134224 max 134224 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134224 Ave neighs/atom = 67.112000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.145823743025, Press = -1.58382169463615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13480.311 -13480.311 -13548.728 -13548.728 264.78322 264.78322 31272.79 31272.79 2252.0515 2252.0515 23000 -13476.883 -13476.883 -13549.016 -13549.016 279.16486 279.16486 31268.158 31268.158 2649.9713 2649.9713 Loop time of 29.4427 on 1 procs for 1000 steps with 2000 atoms Performance: 2.935 ns/day, 8.179 hours/ns, 33.964 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.295 | 29.295 | 29.295 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02645 | 0.02645 | 0.02645 | 0.0 | 0.09 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.11059 | 0.11059 | 0.11059 | 0.0 | 0.38 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134354.0 ave 134354 max 134354 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134354 Ave neighs/atom = 67.177000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.153292462961, Press = -0.0443030667833366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13476.883 -13476.883 -13549.016 -13549.016 279.16486 279.16486 31268.158 31268.158 2649.9713 2649.9713 24000 -13477.08 -13477.08 -13548.087 -13548.087 274.80383 274.80383 31273.164 31273.164 2396.3924 2396.3924 Loop time of 28.6734 on 1 procs for 1000 steps with 2000 atoms Performance: 3.013 ns/day, 7.965 hours/ns, 34.876 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.526 | 28.526 | 28.526 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026149 | 0.026149 | 0.026149 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11007 | 0.11007 | 0.11007 | 0.0 | 0.38 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134456.0 ave 134456 max 134456 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134456 Ave neighs/atom = 67.228000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.067623214604, Press = 1.63679142001873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13477.08 -13477.08 -13548.087 -13548.087 274.80383 274.80383 31273.164 31273.164 2396.3924 2396.3924 25000 -13480.048 -13480.048 -13550.279 -13550.279 271.80221 271.80221 31298.706 31298.706 -94.044043 -94.044043 Loop time of 28.4525 on 1 procs for 1000 steps with 2000 atoms Performance: 3.037 ns/day, 7.903 hours/ns, 35.146 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.326 | 28.326 | 28.326 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02618 | 0.02618 | 0.02618 | 0.0 | 0.09 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.089419 | 0.089419 | 0.089419 | 0.0 | 0.31 Other | | 0.0111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134380.0 ave 134380 max 134380 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134380 Ave neighs/atom = 67.190000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.131056032792, Press = -0.280191021609953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13480.048 -13480.048 -13550.279 -13550.279 271.80221 271.80221 31298.706 31298.706 -94.044043 -94.044043 26000 -13476.592 -13476.592 -13546.807 -13546.807 271.73756 271.73756 31308.738 31308.738 -600.9391 -600.9391 Loop time of 28.5201 on 1 procs for 1000 steps with 2000 atoms Performance: 3.029 ns/day, 7.922 hours/ns, 35.063 timesteps/s 92.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.388 | 28.388 | 28.388 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027503 | 0.027503 | 0.027503 | 0.0 | 0.10 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.093566 | 0.093566 | 0.093566 | 0.0 | 0.33 Other | | 0.0113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133978.0 ave 133978 max 133978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133978 Ave neighs/atom = 66.989000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.076605458489, Press = -1.2619695005474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13476.592 -13476.592 -13546.807 -13546.807 271.73756 271.73756 31308.738 31308.738 -600.9391 -600.9391 27000 -13477.17 -13477.17 -13548.226 -13548.226 274.99505 274.99505 31305.372 31305.372 -445.10627 -445.10627 Loop time of 28.3487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.048 ns/day, 7.875 hours/ns, 35.275 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.215 | 28.215 | 28.215 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03287 | 0.03287 | 0.03287 | 0.0 | 0.12 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.089859 | 0.089859 | 0.089859 | 0.0 | 0.32 Other | | 0.01117 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134192.0 ave 134192 max 134192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134192 Ave neighs/atom = 67.096000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.220704388916, Press = -1.78364040574479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13477.17 -13477.17 -13548.226 -13548.226 274.99505 274.99505 31305.372 31305.372 -445.10627 -445.10627 28000 -13476.76 -13476.76 -13547.683 -13547.683 274.48038 274.48038 31302.35 31302.35 -65.40548 -65.40548 Loop time of 29.2278 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.214 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.019 | 29.019 | 29.019 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026487 | 0.026487 | 0.026487 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.17068 | 0.17068 | 0.17068 | 0.0 | 0.58 Other | | 0.01118 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134012.0 ave 134012 max 134012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134012 Ave neighs/atom = 67.006000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.260456467639, Press = -1.67314942791137 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13476.76 -13476.76 -13547.683 -13547.683 274.48038 274.48038 31302.35 31302.35 -65.40548 -65.40548 29000 -13475.997 -13475.997 -13547.319 -13547.319 276.02045 276.02045 31297.476 31297.476 340.34083 340.34083 Loop time of 29.7807 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.272 hours/ns, 33.579 timesteps/s 88.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.634 | 29.634 | 29.634 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046081 | 0.046081 | 0.046081 | 0.0 | 0.15 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.089675 | 0.089675 | 0.089675 | 0.0 | 0.30 Other | | 0.01133 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133966.0 ave 133966 max 133966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133966 Ave neighs/atom = 66.983000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.324112289451, Press = -1.49912258553232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13475.997 -13475.997 -13547.319 -13547.319 276.02045 276.02045 31297.476 31297.476 340.34083 340.34083 30000 -13475.202 -13475.202 -13545.307 -13545.307 271.31243 271.31243 31298.431 31298.431 606.66532 606.66532 Loop time of 26.6275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.245 ns/day, 7.397 hours/ns, 37.555 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.481 | 26.481 | 26.481 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046221 | 0.046221 | 0.046221 | 0.0 | 0.17 Output | 4.05e-05 | 4.05e-05 | 4.05e-05 | 0.0 | 0.00 Modify | 0.089298 | 0.089298 | 0.089298 | 0.0 | 0.34 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134126.0 ave 134126 max 134126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134126 Ave neighs/atom = 67.063000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.321517201145, Press = -1.05253650616664 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13475.202 -13475.202 -13545.307 -13545.307 271.31243 271.31243 31298.431 31298.431 606.66532 606.66532 31000 -13475.109 -13475.109 -13546.1 -13546.1 274.74236 274.74236 31307.583 31307.583 -321.19358 -321.19358 Loop time of 26.5614 on 1 procs for 1000 steps with 2000 atoms Performance: 3.253 ns/day, 7.378 hours/ns, 37.649 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.435 | 26.435 | 26.435 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02613 | 0.02613 | 0.02613 | 0.0 | 0.10 Output | 7.53e-05 | 7.53e-05 | 7.53e-05 | 0.0 | 0.00 Modify | 0.089103 | 0.089103 | 0.089103 | 0.0 | 0.34 Other | | 0.01107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134216.0 ave 134216 max 134216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134216 Ave neighs/atom = 67.108000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.434558298025, Press = -0.594817487304448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13475.109 -13475.109 -13546.1 -13546.1 274.74236 274.74236 31307.583 31307.583 -321.19358 -321.19358 32000 -13475.927 -13475.927 -13546.512 -13546.512 273.17188 273.17188 31324.766 31324.766 -1824.6356 -1824.6356 Loop time of 26.2672 on 1 procs for 1000 steps with 2000 atoms Performance: 3.289 ns/day, 7.296 hours/ns, 38.070 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.141 | 26.141 | 26.141 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025865 | 0.025865 | 0.025865 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.089748 | 0.089748 | 0.089748 | 0.0 | 0.34 Other | | 0.01103 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134034.0 ave 134034 max 134034 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134034 Ave neighs/atom = 67.017000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.500130498107, Press = -0.299196484463551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13475.927 -13475.927 -13546.512 -13546.512 273.17188 273.17188 31324.766 31324.766 -1824.6356 -1824.6356 33000 -13477.472 -13477.472 -13545.837 -13545.837 264.57784 264.57784 31331.921 31331.921 -2494.253 -2494.253 Loop time of 26.9188 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.477 hours/ns, 37.149 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.792 | 26.792 | 26.792 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026662 | 0.026662 | 0.026662 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.08932 | 0.08932 | 0.08932 | 0.0 | 0.33 Other | | 0.01111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133762.0 ave 133762 max 133762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133762 Ave neighs/atom = 66.881000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.5609024948, Press = -0.609725296555399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13477.472 -13477.472 -13545.837 -13545.837 264.57784 264.57784 31331.921 31331.921 -2494.253 -2494.253 34000 -13479.396 -13479.396 -13547.319 -13547.319 262.86781 262.86781 31329.267 31329.267 -2521.8529 -2521.8529 Loop time of 26.6687 on 1 procs for 1000 steps with 2000 atoms Performance: 3.240 ns/day, 7.408 hours/ns, 37.497 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.522 | 26.522 | 26.522 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02604 | 0.02604 | 0.02604 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.10966 | 0.10966 | 0.10966 | 0.0 | 0.41 Other | | 0.01122 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134002.0 ave 134002 max 134002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134002 Ave neighs/atom = 67.001000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.572401227823, Press = -1.36285295629743 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13479.396 -13479.396 -13547.319 -13547.319 262.86781 262.86781 31329.267 31329.267 -2521.8529 -2521.8529 35000 -13476.255 -13476.255 -13545.498 -13545.498 267.97694 267.97694 31312.382 31312.382 -654.94587 -654.94587 Loop time of 26.6986 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.416 hours/ns, 37.455 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.572 | 26.572 | 26.572 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026009 | 0.026009 | 0.026009 | 0.0 | 0.10 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.08982 | 0.08982 | 0.08982 | 0.0 | 0.34 Other | | 0.01114 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133958.0 ave 133958 max 133958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133958 Ave neighs/atom = 66.979000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.560622951177, Press = -1.65981767388851 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13476.255 -13476.255 -13545.498 -13545.498 267.97694 267.97694 31312.382 31312.382 -654.94587 -654.94587 36000 -13476.806 -13476.806 -13549.11 -13549.11 279.82324 279.82324 31299.64 31299.64 47.11579 47.11579 Loop time of 26.5714 on 1 procs for 1000 steps with 2000 atoms Performance: 3.252 ns/day, 7.381 hours/ns, 37.634 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.445 | 26.445 | 26.445 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025906 | 0.025906 | 0.025906 | 0.0 | 0.10 Output | 2.7e-05 | 2.7e-05 | 2.7e-05 | 0.0 | 0.00 Modify | 0.089442 | 0.089442 | 0.089442 | 0.0 | 0.34 Other | | 0.01109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134282.0 ave 134282 max 134282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134282 Ave neighs/atom = 67.141000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.528991907992, Press = -1.641966621917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13476.806 -13476.806 -13549.11 -13549.11 279.82324 279.82324 31299.64 31299.64 47.11579 47.11579 37000 -13480.164 -13480.164 -13550.322 -13550.322 271.5202 271.5202 31288.38 31288.38 808.14031 808.14031 Loop time of 27.1163 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.532 hours/ns, 36.878 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.987 | 26.987 | 26.987 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026517 | 0.026517 | 0.026517 | 0.0 | 0.10 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.091534 | 0.091534 | 0.091534 | 0.0 | 0.34 Other | | 0.01128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133958.0 ave 133958 max 133958 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133958 Ave neighs/atom = 66.979000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.533675773759, Press = -1.83031955548202 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13480.164 -13480.164 -13550.322 -13550.322 271.5202 271.5202 31288.38 31288.38 808.14031 808.14031 38000 -13475.949 -13475.949 -13546.153 -13546.153 271.69839 271.69839 31270.196 31270.196 2971.0289 2971.0289 Loop time of 26.5712 on 1 procs for 1000 steps with 2000 atoms Performance: 3.252 ns/day, 7.381 hours/ns, 37.635 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.445 | 26.445 | 26.445 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026126 | 0.026126 | 0.026126 | 0.0 | 0.10 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.089285 | 0.089285 | 0.089285 | 0.0 | 0.34 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133964.0 ave 133964 max 133964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133964 Ave neighs/atom = 66.982000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.49176664733, Press = -1.43560281379867 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13475.949 -13475.949 -13546.153 -13546.153 271.69839 271.69839 31270.196 31270.196 2971.0289 2971.0289 39000 -13478.33 -13478.33 -13548.91 -13548.91 273.15099 273.15099 31243.776 31243.776 4699.0188 4699.0188 Loop time of 26.8681 on 1 procs for 1000 steps with 2000 atoms Performance: 3.216 ns/day, 7.463 hours/ns, 37.219 timesteps/s 96.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.742 | 26.742 | 26.742 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025953 | 0.025953 | 0.025953 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089225 | 0.089225 | 0.089225 | 0.0 | 0.33 Other | | 0.01112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134606.0 ave 134606 max 134606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134606 Ave neighs/atom = 67.303000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.519810803869, Press = -0.493796323106733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13478.33 -13478.33 -13548.91 -13548.91 273.15099 273.15099 31243.776 31243.776 4699.0188 4699.0188 40000 -13474.703 -13474.703 -13547.103 -13547.103 280.19502 280.19502 31269.898 31269.898 2695.082 2695.082 Loop time of 27.0507 on 1 procs for 1000 steps with 2000 atoms Performance: 3.194 ns/day, 7.514 hours/ns, 36.968 timesteps/s 96.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.903 | 26.903 | 26.903 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02703 | 0.02703 | 0.02703 | 0.0 | 0.10 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.10949 | 0.10949 | 0.10949 | 0.0 | 0.40 Other | | 0.01112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134896.0 ave 134896 max 134896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134896 Ave neighs/atom = 67.448000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.619800481966, Press = 0.0731843888943613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13474.703 -13474.703 -13547.103 -13547.103 280.19502 280.19502 31269.898 31269.898 2695.082 2695.082 41000 -13477.217 -13477.217 -13545.856 -13545.856 265.63974 265.63974 31286.469 31286.469 1359.4456 1359.4456 Loop time of 27.5315 on 1 procs for 1000 steps with 2000 atoms Performance: 3.138 ns/day, 7.648 hours/ns, 36.322 timesteps/s 94.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.405 | 27.405 | 27.405 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026099 | 0.026099 | 0.026099 | 0.0 | 0.09 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.089197 | 0.089197 | 0.089197 | 0.0 | 0.32 Other | | 0.01112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134596.0 ave 134596 max 134596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134596 Ave neighs/atom = 67.298000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.645274010643, Press = 0.287386797753565 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13477.217 -13477.217 -13545.856 -13545.856 265.63974 265.63974 31286.469 31286.469 1359.4456 1359.4456 42000 -13477.646 -13477.646 -13547.574 -13547.574 270.62641 270.62641 31302.489 31302.489 -244.69325 -244.69325 Loop time of 27.1586 on 1 procs for 1000 steps with 2000 atoms Performance: 3.181 ns/day, 7.544 hours/ns, 36.821 timesteps/s 96.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.032 | 27.032 | 27.032 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025925 | 0.025925 | 0.025925 | 0.0 | 0.10 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.089262 | 0.089262 | 0.089262 | 0.0 | 0.33 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134578.0 ave 134578 max 134578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134578 Ave neighs/atom = 67.289000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.680841966171, Press = 0.127553501656611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13477.646 -13477.646 -13547.574 -13547.574 270.62641 270.62641 31302.489 31302.489 -244.69325 -244.69325 43000 -13472.544 -13472.544 -13545.853 -13545.853 283.71126 283.71126 31316.821 31316.821 -968.09827 -968.09827 Loop time of 26.8577 on 1 procs for 1000 steps with 2000 atoms Performance: 3.217 ns/day, 7.460 hours/ns, 37.233 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.73 | 26.73 | 26.73 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026167 | 0.026167 | 0.026167 | 0.0 | 0.10 Output | 3.98e-05 | 3.98e-05 | 3.98e-05 | 0.0 | 0.00 Modify | 0.090136 | 0.090136 | 0.090136 | 0.0 | 0.34 Other | | 0.01121 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134308.0 ave 134308 max 134308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134308 Ave neighs/atom = 67.154000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.721280988259, Press = -0.248549040756121 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13472.544 -13472.544 -13545.853 -13545.853 283.71126 283.71126 31316.821 31316.821 -968.09827 -968.09827 44000 -13478.266 -13478.266 -13547.983 -13547.983 269.81033 269.81033 31316.207 31316.207 -1169.3658 -1169.3658 Loop time of 26.7454 on 1 procs for 1000 steps with 2000 atoms Performance: 3.230 ns/day, 7.429 hours/ns, 37.390 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.618 | 26.618 | 26.618 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026236 | 0.026236 | 0.026236 | 0.0 | 0.10 Output | 5.67e-05 | 5.67e-05 | 5.67e-05 | 0.0 | 0.00 Modify | 0.089779 | 0.089779 | 0.089779 | 0.0 | 0.34 Other | | 0.01113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134238.0 ave 134238 max 134238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134238 Ave neighs/atom = 67.119000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.764525490806, Press = -0.761204091574406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13478.266 -13478.266 -13547.983 -13547.983 269.81033 269.81033 31316.207 31316.207 -1169.3658 -1169.3658 45000 -13478.294 -13478.294 -13547.907 -13547.907 269.40597 269.40597 31307.981 31307.981 -629.37357 -629.37357 Loop time of 26.2551 on 1 procs for 1000 steps with 2000 atoms Performance: 3.291 ns/day, 7.293 hours/ns, 38.088 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.12 | 26.12 | 26.12 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026015 | 0.026015 | 0.026015 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.098343 | 0.098343 | 0.098343 | 0.0 | 0.37 Other | | 0.01119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133850.0 ave 133850 max 133850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133850 Ave neighs/atom = 66.925000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.806316399815, Press = -1.16560121532994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13478.294 -13478.294 -13547.907 -13547.907 269.40597 269.40597 31307.981 31307.981 -629.37357 -629.37357 46000 -13480.998 -13480.998 -13550.827 -13550.827 270.24641 270.24641 31295.312 31295.312 -18.643756 -18.643756 Loop time of 25.9479 on 1 procs for 1000 steps with 2000 atoms Performance: 3.330 ns/day, 7.208 hours/ns, 38.539 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.822 | 25.822 | 25.822 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025779 | 0.025779 | 0.025779 | 0.0 | 0.10 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.089612 | 0.089612 | 0.089612 | 0.0 | 0.35 Other | | 0.011 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134088.0 ave 134088 max 134088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134088 Ave neighs/atom = 67.044000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.803287558594, Press = -1.15914896503481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13480.998 -13480.998 -13550.827 -13550.827 270.24641 270.24641 31295.312 31295.312 -18.643756 -18.643756 47000 -13476.139 -13476.139 -13546.902 -13546.902 273.86243 273.86243 31295.995 31295.995 569.50066 569.50066 Loop time of 25.7943 on 1 procs for 1000 steps with 2000 atoms Performance: 3.350 ns/day, 7.165 hours/ns, 38.768 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.669 | 25.669 | 25.669 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026065 | 0.026065 | 0.026065 | 0.0 | 0.10 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.088564 | 0.088564 | 0.088564 | 0.0 | 0.34 Other | | 0.01107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134046.0 ave 134046 max 134046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134046 Ave neighs/atom = 67.023000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.750725721323, Press = -0.702556640088537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13476.139 -13476.139 -13546.902 -13546.902 273.86243 273.86243 31295.995 31295.995 569.50066 569.50066 48000 -13477.492 -13477.492 -13548.327 -13548.327 274.13938 274.13938 31293.429 31293.429 561.07186 561.07186 Loop time of 25.6023 on 1 procs for 1000 steps with 2000 atoms Performance: 3.375 ns/day, 7.112 hours/ns, 39.059 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.477 | 25.477 | 25.477 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.10 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.088398 | 0.088398 | 0.088398 | 0.0 | 0.35 Other | | 0.01097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134496.0 ave 134496 max 134496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134496 Ave neighs/atom = 67.248000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.758096088895, Press = 0.390667631282576 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13477.492 -13477.492 -13548.327 -13548.327 274.13938 274.13938 31293.429 31293.429 561.07186 561.07186 49000 -13479.451 -13479.451 -13546.885 -13546.885 260.9768 260.9768 31308.619 31308.619 -544.44145 -544.44145 Loop time of 25.8717 on 1 procs for 1000 steps with 2000 atoms Performance: 3.340 ns/day, 7.187 hours/ns, 38.652 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.746 | 25.746 | 25.746 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026384 | 0.026384 | 0.026384 | 0.0 | 0.10 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.088402 | 0.088402 | 0.088402 | 0.0 | 0.34 Other | | 0.01097 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134178.0 ave 134178 max 134178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134178 Ave neighs/atom = 67.089000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.759598356609, Press = 0.574799541867824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13479.451 -13479.451 -13546.885 -13546.885 260.9768 260.9768 31308.619 31308.619 -544.44145 -544.44145 50000 -13476.652 -13476.652 -13546.803 -13546.803 271.49087 271.49087 31316.79 31316.79 -1078.9111 -1078.9111 Loop time of 25.709 on 1 procs for 1000 steps with 2000 atoms Performance: 3.361 ns/day, 7.141 hours/ns, 38.897 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.583 | 25.583 | 25.583 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025916 | 0.025916 | 0.025916 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088693 | 0.088693 | 0.088693 | 0.0 | 0.34 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133894.0 ave 133894 max 133894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133894 Ave neighs/atom = 66.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.762426936801, Press = -0.24118162810728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13476.652 -13476.652 -13546.803 -13546.803 271.49087 271.49087 31316.79 31316.79 -1078.9111 -1078.9111 51000 -13477.551 -13477.551 -13546.851 -13546.851 268.19904 268.19904 31309.965 31309.965 -484.62127 -484.62127 Loop time of 25.7816 on 1 procs for 1000 steps with 2000 atoms Performance: 3.351 ns/day, 7.162 hours/ns, 38.787 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.656 | 25.656 | 25.656 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025662 | 0.025662 | 0.025662 | 0.0 | 0.10 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088671 | 0.088671 | 0.088671 | 0.0 | 0.34 Other | | 0.01121 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133994.0 ave 133994 max 133994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133994 Ave neighs/atom = 66.997000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.70900113459, Press = -0.694169938984534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -13477.551 -13477.551 -13546.851 -13546.851 268.19904 268.19904 31309.965 31309.965 -484.62127 -484.62127 52000 -13477.003 -13477.003 -13548.084 -13548.084 275.09107 275.09107 31314.514 31314.514 -1041.7236 -1041.7236 Loop time of 25.6915 on 1 procs for 1000 steps with 2000 atoms Performance: 3.363 ns/day, 7.137 hours/ns, 38.923 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.566 | 25.566 | 25.566 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025811 | 0.025811 | 0.025811 | 0.0 | 0.10 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.088441 | 0.088441 | 0.088441 | 0.0 | 0.34 Other | | 0.01098 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134150.0 ave 134150 max 134150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134150 Ave neighs/atom = 67.075000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.720414178151, Press = -0.716480245454047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -13477.003 -13477.003 -13548.084 -13548.084 275.09107 275.09107 31314.514 31314.514 -1041.7236 -1041.7236 53000 -13477.854 -13477.854 -13547.999 -13547.999 271.46829 271.46829 31345.334 31345.334 -3644.5514 -3644.5514 Loop time of 25.8012 on 1 procs for 1000 steps with 2000 atoms Performance: 3.349 ns/day, 7.167 hours/ns, 38.758 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.674 | 25.674 | 25.674 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025974 | 0.025974 | 0.025974 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089593 | 0.089593 | 0.089593 | 0.0 | 0.35 Other | | 0.01135 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133848.0 ave 133848 max 133848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133848 Ave neighs/atom = 66.924000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.719613790635, Press = -0.912735576962328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -13477.854 -13477.854 -13547.999 -13547.999 271.46829 271.46829 31345.334 31345.334 -3644.5514 -3644.5514 54000 -13477.888 -13477.888 -13548.78 -13548.78 274.3592 274.3592 31344.696 31344.696 -3671.6515 -3671.6515 Loop time of 25.7322 on 1 procs for 1000 steps with 2000 atoms Performance: 3.358 ns/day, 7.148 hours/ns, 38.862 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.606 | 25.606 | 25.606 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025683 | 0.025683 | 0.025683 | 0.0 | 0.10 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.089124 | 0.089124 | 0.089124 | 0.0 | 0.35 Other | | 0.01105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133554.0 ave 133554 max 133554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133554 Ave neighs/atom = 66.777000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.735895097784, Press = -1.56279779330093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -13477.888 -13477.888 -13548.78 -13548.78 274.3592 274.3592 31344.696 31344.696 -3671.6515 -3671.6515 55000 -13475.787 -13475.787 -13549.117 -13549.117 283.79469 283.79469 31316.417 31316.417 -1133.5618 -1133.5618 Loop time of 25.9665 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.213 hours/ns, 38.511 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.839 | 25.839 | 25.839 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025879 | 0.025879 | 0.025879 | 0.0 | 0.10 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.089615 | 0.089615 | 0.089615 | 0.0 | 0.35 Other | | 0.01151 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133478.0 ave 133478 max 133478 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133478 Ave neighs/atom = 66.739000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.735387284364, Press = -1.553296529452 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -13475.787 -13475.787 -13549.117 -13549.117 283.79469 283.79469 31316.417 31316.417 -1133.5618 -1133.5618 56000 -13478.76 -13478.76 -13548.885 -13548.885 271.38955 271.38955 31292.539 31292.539 659.24726 659.24726 Loop time of 25.859 on 1 procs for 1000 steps with 2000 atoms Performance: 3.341 ns/day, 7.183 hours/ns, 38.671 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.73 | 25.73 | 25.73 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025903 | 0.025903 | 0.025903 | 0.0 | 0.10 Output | 2.64e-05 | 2.64e-05 | 2.64e-05 | 0.0 | 0.00 Modify | 0.092125 | 0.092125 | 0.092125 | 0.0 | 0.36 Other | | 0.01113 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133696.0 ave 133696 max 133696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133696 Ave neighs/atom = 66.848000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.747637516386, Press = -1.32329910531961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -13478.76 -13478.76 -13548.885 -13548.885 271.38955 271.38955 31292.539 31292.539 659.24726 659.24726 57000 -13476.915 -13476.915 -13547.146 -13547.146 271.8032 271.8032 31292.823 31292.823 817.9684 817.9684 Loop time of 26.0034 on 1 procs for 1000 steps with 2000 atoms Performance: 3.323 ns/day, 7.223 hours/ns, 38.456 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.877 | 25.877 | 25.877 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025768 | 0.025768 | 0.025768 | 0.0 | 0.10 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.089228 | 0.089228 | 0.089228 | 0.0 | 0.34 Other | | 0.01127 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134014.0 ave 134014 max 134014 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134014 Ave neighs/atom = 67.007000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.755049646628, Press = -1.02505080812236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -13476.915 -13476.915 -13547.146 -13547.146 271.8032 271.8032 31292.823 31292.823 817.9684 817.9684 58000 -13478.451 -13478.451 -13546.997 -13546.997 265.27887 265.27887 31271.845 31271.845 2516.2275 2516.2275 Loop time of 25.7645 on 1 procs for 1000 steps with 2000 atoms Performance: 3.353 ns/day, 7.157 hours/ns, 38.813 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.639 | 25.639 | 25.639 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025881 | 0.025881 | 0.025881 | 0.0 | 0.10 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.088923 | 0.088923 | 0.088923 | 0.0 | 0.35 Other | | 0.01111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134292.0 ave 134292 max 134292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134292 Ave neighs/atom = 67.146000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.7656813371, Press = -0.584182702101004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -13478.451 -13478.451 -13546.997 -13546.997 265.27887 265.27887 31271.845 31271.845 2516.2275 2516.2275 59000 -13480.671 -13480.671 -13549.398 -13549.398 265.98242 265.98242 31257.246 31257.246 3485.1198 3485.1198 Loop time of 25.8379 on 1 procs for 1000 steps with 2000 atoms Performance: 3.344 ns/day, 7.177 hours/ns, 38.703 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.711 | 25.711 | 25.711 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025862 | 0.025862 | 0.025862 | 0.0 | 0.10 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.08943 | 0.08943 | 0.08943 | 0.0 | 0.35 Other | | 0.01111 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134650.0 ave 134650 max 134650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134650 Ave neighs/atom = 67.325000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.759767466283, Press = 0.186401951231629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -13480.671 -13480.671 -13549.398 -13549.398 265.98242 265.98242 31257.246 31257.246 3485.1198 3485.1198 60000 -13475.265 -13475.265 -13545.799 -13545.799 272.97556 272.97556 31287.623 31287.623 1531.8696 1531.8696 Loop time of 25.64 on 1 procs for 1000 steps with 2000 atoms Performance: 3.370 ns/day, 7.122 hours/ns, 39.002 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.515 | 25.515 | 25.515 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025907 | 0.025907 | 0.025907 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.088498 | 0.088498 | 0.088498 | 0.0 | 0.35 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134464.0 ave 134464 max 134464 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134464 Ave neighs/atom = 67.232000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.736742208835, Press = 0.181442214369429 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -13475.265 -13475.265 -13545.799 -13545.799 272.97556 272.97556 31287.623 31287.623 1531.8696 1531.8696 61000 -13476.174 -13476.174 -13549.559 -13549.559 284.00482 284.00482 31300.044 31300.044 -95.896252 -95.896252 Loop time of 25.7832 on 1 procs for 1000 steps with 2000 atoms Performance: 3.351 ns/day, 7.162 hours/ns, 38.785 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.657 | 25.657 | 25.657 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025671 | 0.025671 | 0.025671 | 0.0 | 0.10 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.089028 | 0.089028 | 0.089028 | 0.0 | 0.35 Other | | 0.01112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134398.0 ave 134398 max 134398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134398 Ave neighs/atom = 67.199000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.773650113928, Press = -0.188492292115243 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -13476.174 -13476.174 -13549.559 -13549.559 284.00482 284.00482 31300.044 31300.044 -95.896252 -95.896252 62000 -13475.708 -13475.708 -13547.368 -13547.368 277.33069 277.33069 31306.977 31306.977 -300.32524 -300.32524 Loop time of 25.5345 on 1 procs for 1000 steps with 2000 atoms Performance: 3.384 ns/day, 7.093 hours/ns, 39.163 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.409 | 25.409 | 25.409 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025501 | 0.025501 | 0.025501 | 0.0 | 0.10 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.08856 | 0.08856 | 0.08856 | 0.0 | 0.35 Other | | 0.01103 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134098.0 ave 134098 max 134098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134098 Ave neighs/atom = 67.049000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.79615530429, Press = -0.335635391710558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -13475.708 -13475.708 -13547.368 -13547.368 277.33069 277.33069 31306.977 31306.977 -300.32524 -300.32524 63000 -13478.202 -13478.202 -13549.164 -13549.164 274.63095 274.63095 31306.704 31306.704 -541.83735 -541.83735 Loop time of 25.783 on 1 procs for 1000 steps with 2000 atoms Performance: 3.351 ns/day, 7.162 hours/ns, 38.785 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.657 | 25.657 | 25.657 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025955 | 0.025955 | 0.025955 | 0.0 | 0.10 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089113 | 0.089113 | 0.089113 | 0.0 | 0.35 Other | | 0.01104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134004.0 ave 134004 max 134004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134004 Ave neighs/atom = 67.002000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.826395955376, Press = -0.256848023731781 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -13478.202 -13478.202 -13549.164 -13549.164 274.63095 274.63095 31306.704 31306.704 -541.83735 -541.83735 64000 -13476.232 -13476.232 -13546.86 -13546.86 273.33633 273.33633 31337.118 31337.118 -2721.0564 -2721.0564 Loop time of 25.624 on 1 procs for 1000 steps with 2000 atoms Performance: 3.372 ns/day, 7.118 hours/ns, 39.026 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.499 | 25.499 | 25.499 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025632 | 0.025632 | 0.025632 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088501 | 0.088501 | 0.088501 | 0.0 | 0.35 Other | | 0.01102 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133944.0 ave 133944 max 133944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133944 Ave neighs/atom = 66.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.828646256449, Press = 0.614163661967501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -13476.232 -13476.232 -13546.86 -13546.86 273.33633 273.33633 31337.118 31337.118 -2721.0564 -2721.0564 65000 -13478.21 -13478.21 -13547.079 -13547.079 266.52786 266.52786 31328.055 31328.055 -2198.4845 -2198.4845 Loop time of 25.5548 on 1 procs for 1000 steps with 2000 atoms Performance: 3.381 ns/day, 7.099 hours/ns, 39.132 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.43 | 25.43 | 25.43 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02545 | 0.02545 | 0.02545 | 0.0 | 0.10 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088414 | 0.088414 | 0.088414 | 0.0 | 0.35 Other | | 0.01096 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133630.0 ave 133630 max 133630 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133630 Ave neighs/atom = 66.815000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.848436550584, Press = -0.0126370033875861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -13478.21 -13478.21 -13547.079 -13547.079 266.52786 266.52786 31328.055 31328.055 -2198.4845 -2198.4845 66000 -13477.298 -13477.298 -13548.016 -13548.016 273.68923 273.68923 31325.038 31325.038 -2047.0095 -2047.0095 Loop time of 25.102 on 1 procs for 1000 steps with 2000 atoms Performance: 3.442 ns/day, 6.973 hours/ns, 39.837 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.978 | 24.978 | 24.978 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025399 | 0.025399 | 0.025399 | 0.0 | 0.10 Output | 5.55e-05 | 5.55e-05 | 5.55e-05 | 0.0 | 0.00 Modify | 0.087925 | 0.087925 | 0.087925 | 0.0 | 0.35 Other | | 0.011 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133784.0 ave 133784 max 133784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133784 Ave neighs/atom = 66.892000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.871385497736, Press = -0.316094825838267 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -13477.298 -13477.298 -13548.016 -13548.016 273.68923 273.68923 31325.038 31325.038 -2047.0095 -2047.0095 67000 -13474.472 -13474.472 -13547.253 -13547.253 281.6697 281.6697 31323.383 31323.383 -1670.6312 -1670.6312 Loop time of 24.3326 on 1 procs for 1000 steps with 2000 atoms Performance: 3.551 ns/day, 6.759 hours/ns, 41.097 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.211 | 24.211 | 24.211 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024959 | 0.024959 | 0.024959 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.086318 | 0.086318 | 0.086318 | 0.0 | 0.35 Other | | 0.0107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133898.0 ave 133898 max 133898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133898 Ave neighs/atom = 66.949000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.912265795241, Press = -0.548431609897042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -13474.472 -13474.472 -13547.253 -13547.253 281.6697 281.6697 31323.383 31323.383 -1670.6312 -1670.6312 68000 -13478.699 -13478.699 -13548.94 -13548.94 271.83885 271.83885 31316.96 31316.96 -1493.3266 -1493.3266 Loop time of 24.4068 on 1 procs for 1000 steps with 2000 atoms Performance: 3.540 ns/day, 6.780 hours/ns, 40.972 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.284 | 24.284 | 24.284 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.10 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.08655 | 0.08655 | 0.08655 | 0.0 | 0.35 Other | | 0.01077 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133810.0 ave 133810 max 133810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133810 Ave neighs/atom = 66.905000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.946204811919, Press = -0.736666399501203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -13478.699 -13478.699 -13548.94 -13548.94 271.83885 271.83885 31316.96 31316.96 -1493.3266 -1493.3266 69000 -13475.745 -13475.745 -13546.898 -13546.898 275.37002 275.37002 31342.469 31342.469 -3317.23 -3317.23 Loop time of 24.7487 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.875 hours/ns, 40.406 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.625 | 24.625 | 24.625 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025223 | 0.025223 | 0.025223 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.087573 | 0.087573 | 0.087573 | 0.0 | 0.35 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133796.0 ave 133796 max 133796 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133796 Ave neighs/atom = 66.898000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.966910552737, Press = -1.36980547697208 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -13475.745 -13475.745 -13546.898 -13546.898 275.37002 275.37002 31342.469 31342.469 -3317.23 -3317.23 70000 -13476.898 -13476.898 -13546.703 -13546.703 270.15341 270.15341 31333.551 31333.551 -2513.3567 -2513.3567 Loop time of 24.5898 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.667 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.465 | 24.465 | 24.465 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025044 | 0.025044 | 0.025044 | 0.0 | 0.10 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.088873 | 0.088873 | 0.088873 | 0.0 | 0.36 Other | | 0.0108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133774.0 ave 133774 max 133774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133774 Ave neighs/atom = 66.887000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.966222568491, Press = -1.52375037084315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -13476.898 -13476.898 -13546.703 -13546.703 270.15341 270.15341 31333.551 31333.551 -2513.3567 -2513.3567 71000 -13478.4 -13478.4 -13547.891 -13547.891 268.9365 268.9365 31304.466 31304.466 -288.50934 -288.50934 Loop time of 24.8108 on 1 procs for 1000 steps with 2000 atoms Performance: 3.482 ns/day, 6.892 hours/ns, 40.305 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.687 | 24.687 | 24.687 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02515 | 0.02515 | 0.02515 | 0.0 | 0.10 Output | 2.15e-05 | 2.15e-05 | 2.15e-05 | 0.0 | 0.00 Modify | 0.087795 | 0.087795 | 0.087795 | 0.0 | 0.35 Other | | 0.0108 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133728.0 ave 133728 max 133728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133728 Ave neighs/atom = 66.864000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.969047491116, Press = -1.08139176749608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -13478.4 -13478.4 -13547.891 -13547.891 268.9365 268.9365 31304.466 31304.466 -288.50934 -288.50934 72000 -13476.832 -13476.832 -13549.076 -13549.076 279.59303 279.59303 31296.291 31296.291 298.36642 298.36642 Loop time of 24.5897 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.667 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.468 | 24.468 | 24.468 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024976 | 0.024976 | 0.024976 | 0.0 | 0.10 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.086423 | 0.086423 | 0.086423 | 0.0 | 0.35 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134010.0 ave 134010 max 134010 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134010 Ave neighs/atom = 67.005000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939195883915, Press = -1.01412620814391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -13476.832 -13476.832 -13549.076 -13549.076 279.59303 279.59303 31296.291 31296.291 298.36642 298.36642 73000 -13481.159 -13481.159 -13551.571 -13551.571 272.50164 272.50164 31277.752 31277.752 1515.3729 1515.3729 Loop time of 24.7982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.484 ns/day, 6.888 hours/ns, 40.326 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.675 | 24.675 | 24.675 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025257 | 0.025257 | 0.025257 | 0.0 | 0.10 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.0874 | 0.0874 | 0.0874 | 0.0 | 0.35 Other | | 0.01076 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134148.0 ave 134148 max 134148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134148 Ave neighs/atom = 67.074000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.926537340037, Press = -1.01053695553078 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -13481.159 -13481.159 -13551.571 -13551.571 272.50164 272.50164 31277.752 31277.752 1515.3729 1515.3729 74000 -13475.408 -13475.408 -13547.338 -13547.338 278.37812 278.37812 31269.209 31269.209 2738.4004 2738.4004 Loop time of 24.9647 on 1 procs for 1000 steps with 2000 atoms Performance: 3.461 ns/day, 6.935 hours/ns, 40.057 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.841 | 24.841 | 24.841 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025135 | 0.025135 | 0.025135 | 0.0 | 0.10 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.087492 | 0.087492 | 0.087492 | 0.0 | 0.35 Other | | 0.01082 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 133944.0 ave 133944 max 133944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 133944 Ave neighs/atom = 66.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.903093686829, Press = -0.732486701960218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -13475.408 -13475.408 -13547.338 -13547.338 278.37812 278.37812 31269.209 31269.209 2738.4004 2738.4004 75000 -13476.934 -13476.934 -13547.818 -13547.818 274.32668 274.32668 31272.036 31272.036 2533.0658 2533.0658 Loop time of 24.803 on 1 procs for 1000 steps with 2000 atoms Performance: 3.483 ns/day, 6.890 hours/ns, 40.318 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.68 | 24.68 | 24.68 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025102 | 0.025102 | 0.025102 | 0.0 | 0.10 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.087537 | 0.087537 | 0.087537 | 0.0 | 0.35 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134600.0 ave 134600 max 134600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134600 Ave neighs/atom = 67.300000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.908170113439, Press = -0.387586421708803 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -13476.934 -13476.934 -13547.818 -13547.818 274.32668 274.32668 31272.036 31272.036 2533.0658 2533.0658 76000 -13476.142 -13476.142 -13547.898 -13547.898 277.70222 277.70222 31293.317 31293.317 795.58764 795.58764 Loop time of 24.6008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.649 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.478 | 24.478 | 24.478 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025047 | 0.025047 | 0.025047 | 0.0 | 0.10 Output | 2.09e-05 | 2.09e-05 | 2.09e-05 | 0.0 | 0.00 Modify | 0.086901 | 0.086901 | 0.086901 | 0.0 | 0.35 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134286.0 ave 134286 max 134286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134286 Ave neighs/atom = 67.143000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.959304206474, Press = -0.433144432559834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -13476.142 -13476.142 -13547.898 -13547.898 277.70222 277.70222 31293.317 31293.317 795.58764 795.58764 77000 -13476.747 -13476.747 -13547.616 -13547.616 274.27166 274.27166 31302.399 31302.399 -42.784504 -42.784504 Loop time of 24.7492 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.875 hours/ns, 40.405 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.626 | 24.626 | 24.626 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.087401 | 0.087401 | 0.087401 | 0.0 | 0.35 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134164.0 ave 134164 max 134164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134164 Ave neighs/atom = 67.082000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.976168087872, Press = -0.52184321797199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -13476.747 -13476.747 -13547.616 -13547.616 274.27166 274.27166 31302.399 31302.399 -42.784504 -42.784504 78000 -13476.349 -13476.349 -13547.73 -13547.73 276.25354 276.25354 31295.286 31295.286 469.10737 469.10737 Loop time of 24.4649 on 1 procs for 1000 steps with 2000 atoms Performance: 3.532 ns/day, 6.796 hours/ns, 40.875 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.342 | 24.342 | 24.342 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.087128 | 0.087128 | 0.087128 | 0.0 | 0.36 Other | | 0.01072 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134108.0 ave 134108 max 134108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134108 Ave neighs/atom = 67.054000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.010508269352, Press = -0.537045419988883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -13476.349 -13476.349 -13547.73 -13547.73 276.25354 276.25354 31295.286 31295.286 469.10737 469.10737 79000 -13475.755 -13475.755 -13548.627 -13548.627 282.02046 282.02046 31294.41 31294.41 539.45748 539.45748 Loop time of 24.6304 on 1 procs for 1000 steps with 2000 atoms Performance: 3.508 ns/day, 6.842 hours/ns, 40.600 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.508 | 24.508 | 24.508 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024913 | 0.024913 | 0.024913 | 0.0 | 0.10 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.086873 | 0.086873 | 0.086873 | 0.0 | 0.35 Other | | 0.01082 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134176.0 ave 134176 max 134176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134176 Ave neighs/atom = 67.088000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991627471384, Press = -0.453790483048367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -13475.755 -13475.755 -13548.627 -13548.627 282.02046 282.02046 31294.41 31294.41 539.45748 539.45748 80000 -13477.393 -13477.393 -13547.311 -13547.311 270.59121 270.59121 31278.586 31278.586 1909.6292 1909.6292 Loop time of 24.4812 on 1 procs for 1000 steps with 2000 atoms Performance: 3.529 ns/day, 6.800 hours/ns, 40.848 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.358 | 24.358 | 24.358 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025267 | 0.025267 | 0.025267 | 0.0 | 0.10 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.086967 | 0.086967 | 0.086967 | 0.0 | 0.36 Other | | 0.01067 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134022.0 ave 134022 max 134022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134022 Ave neighs/atom = 67.011000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.984430868419, Press = -0.316701518285552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -13477.393 -13477.393 -13547.311 -13547.311 270.59121 270.59121 31278.586 31278.586 1909.6292 1909.6292 81000 -13475.717 -13475.717 -13545.579 -13545.579 270.3736 270.3736 31273.383 31273.383 2674.9569 2674.9569 Loop time of 24.7737 on 1 procs for 1000 steps with 2000 atoms Performance: 3.488 ns/day, 6.882 hours/ns, 40.365 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.651 | 24.651 | 24.651 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024931 | 0.024931 | 0.024931 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.086942 | 0.086942 | 0.086942 | 0.0 | 0.35 Other | | 0.01071 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 134332.0 ave 134332 max 134332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 134332 Ave neighs/atom = 67.166000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 31301.3066006284 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0