# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.63133816421032*${_u_distance} variable latticeconst_converted equal 3.63133816421032*1 lattice diamond ${latticeconst_converted} lattice diamond 3.63133816421032 Lattice spacing in x,y,z = 3.63134 3.63134 3.63134 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (36.3134 36.3134 36.3134) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.00132179 secs variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4D8eVD/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4D8eVD/ffield.reax.rdx C Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXX4D8eVD/ffield.reax.rdx with DATE: 2010-02-19 fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47885.0650708879 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*1*${_u_distance}) variable V0_metal equal 47885.0650708879/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47885.0650708879*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47885.0650708879 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # 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 273.15 273.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_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/0.986923266716013 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: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 7 7 7 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 1627 | 1627 | 1627 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1621561.8 -70317.573 -1628074.6 -70599.997 273.15 273.15 47885.065 47885.065 6223.2385 6305.6964 1000 -1599371.5 -69355.312 -1613834.7 -69982.494 606.58717 606.58717 47440.372 47440.372 -13499.89 -13678.763 Loop time of 3098.38 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 860.661 hours/ns, 0.323 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2039 | 2039 | 2039 | 0.0 | 65.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40149 | 0.40149 | 0.40149 | 0.0 | 0.01 Output | 0.00021791 | 0.00021791 | 0.00021791 | 0.0 | 0.00 Modify | 1058.8 | 1058.8 | 1058.8 | 0.0 | 34.17 Other | | 0.1463 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.42028e+06 ave 6.42028e+06 max 6.42028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6420279 Ave neighs/atom = 802.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1599371.5 -69355.312 -1613834.7 -69982.494 606.58717 606.58717 47440.372 47440.372 -13499.89 -13678.763 2000 -1602449.8 -69488.799 -1615601.2 -70059.097 551.57175 551.57175 47443.264 47443.264 -31064.294 -31475.896 Loop time of 3098.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 860.652 hours/ns, 0.323 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2036.9 | 2036.9 | 2036.9 | 0.0 | 65.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.57131 | 0.57131 | 0.57131 | 0.0 | 0.02 Output | 7.391e-05 | 7.391e-05 | 7.391e-05 | 0.0 | 0.00 Modify | 1060.8 | 1060.8 | 1060.8 | 0.0 | 34.24 Other | | 0.08462 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4971e+06 ave 6.4971e+06 max 6.4971e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6497103 Ave neighs/atom = 812.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1602449.8 -69488.799 -1615601.2 -70059.097 551.57175 551.57175 47443.264 47443.264 -31064.294 -31475.896 3000 -1606377.8 -69659.136 -1617699 -70150.069 474.81295 474.81295 47447.796 47447.796 -32922.35 -33358.571 Loop time of 3098.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 860.699 hours/ns, 0.323 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2039.4 | 2039.4 | 2039.4 | 0.0 | 65.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4524 | 0.4524 | 0.4524 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 1058.6 | 1058.6 | 1058.6 | 0.0 | 34.16 Other | | 0.1285 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49463e+06 ave 6.49463e+06 max 6.49463e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494631 Ave neighs/atom = 811.829 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1606377.8 -69659.136 -1617699 -70150.069 474.81295 474.81295 47447.796 47447.796 -32922.35 -33358.571 4000 -1607740.2 -69718.212 -1618403 -70180.596 447.20082 447.20082 47422.914 47422.914 25266.808 25601.593 Loop time of 3091.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 858.647 hours/ns, 0.324 timesteps/s 58.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2036.5 | 2036.5 | 2036.5 | 0.0 | 65.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40449 | 0.40449 | 0.40449 | 0.0 | 0.01 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 1054.1 | 1054.1 | 1054.1 | 0.0 | 34.10 Other | | 0.08895 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4925e+06 ave 6.4925e+06 max 6.4925e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492495 Ave neighs/atom = 811.562 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1607740.2 -69718.212 -1618403 -70180.596 447.20082 447.20082 47422.914 47422.914 25266.808 25601.593 5000 -1608646.8 -69757.526 -1618914.1 -70202.759 430.61262 430.61262 47427.965 47427.965 -7663.726 -7765.2703 Loop time of 3118.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 866.336 hours/ns, 0.321 timesteps/s 58.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2055.7 | 2055.7 | 2055.7 | 0.0 | 65.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42911 | 0.42911 | 0.42911 | 0.0 | 0.01 Output | 9.9897e-05 | 9.9897e-05 | 9.9897e-05 | 0.0 | 0.00 Modify | 1062.5 | 1062.5 | 1062.5 | 0.0 | 34.07 Other | | 0.1434 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49366e+06 ave 6.49366e+06 max 6.49366e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493664 Ave neighs/atom = 811.708 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 433.161337457705, Press = -469.414492554173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1608646.8 -69757.526 -1618914.1 -70202.759 430.61262 430.61262 47427.965 47427.965 -7663.726 -7765.2703 6000 -1609355.6 -69788.261 -1619312.9 -70220.054 417.61388 417.61388 47425.974 47425.974 28023.83 28395.146 Loop time of 3081.04 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 855.845 hours/ns, 0.325 timesteps/s 58.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2024.8 | 2024.8 | 2024.8 | 0.0 | 65.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49081 | 0.49081 | 0.49081 | 0.0 | 0.02 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 1055.6 | 1055.6 | 1055.6 | 0.0 | 34.26 Other | | 0.09042 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49375e+06 ave 6.49375e+06 max 6.49375e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493754 Ave neighs/atom = 811.719 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 427.092140383324, Press = -47.1266691529484 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1609355.6 -69788.261 -1619312.9 -70220.054 417.61388 417.61388 47425.974 47425.974 28023.83 28395.146 7000 -1610199.3 -69824.851 -1619910.9 -70245.984 407.30443 407.30443 47432.084 47432.084 11871.83 12029.132 Loop time of 3104.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 862.468 hours/ns, 0.322 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2047 | 2047 | 2047 | 0.0 | 65.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42547 | 0.42547 | 0.42547 | 0.0 | 0.01 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 1057.3 | 1057.3 | 1057.3 | 0.0 | 34.05 Other | | 0.1163 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49278e+06 ave 6.49278e+06 max 6.49278e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492779 Ave neighs/atom = 811.597 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 421.547290446825, Press = 504.542664034611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1610199.3 -69824.851 -1619910.9 -70245.984 407.30443 407.30443 47432.084 47432.084 11871.83 12029.132 8000 -1610598.6 -69842.163 -1620019.9 -70250.712 395.13325 395.13325 47431.831 47431.831 -20302.379 -20571.385 Loop time of 3095.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 859.943 hours/ns, 0.323 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2040.3 | 2040.3 | 2040.3 | 0.0 | 65.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51997 | 0.51997 | 0.51997 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 1054.9 | 1054.9 | 1054.9 | 0.0 | 34.07 Other | | 0.1276 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49206e+06 ave 6.49206e+06 max 6.49206e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492060 Ave neighs/atom = 811.508 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 414.238165848668, Press = -7.93817346431209 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1610598.6 -69842.163 -1620019.9 -70250.712 395.13325 395.13325 47431.831 47431.831 -20302.379 -20571.385 9000 -1610290.6 -69828.807 -1620051.5 -70252.083 409.37668 409.37668 47427.369 47427.369 25710.198 26050.858 Loop time of 12392.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.007 ns/day, 3442.404 hours/ns, 0.081 timesteps/s 17.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10553 | 10553 | 10553 | 0.0 | 85.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 2.5795 | 2.5795 | 2.5795 | 0.0 | 0.02 Output | 0.007499 | 0.007499 | 0.007499 | 0.0 | 0.00 Modify | 1833.2 | 1833.2 | 1833.2 | 0.0 | 14.79 Other | | 3.991 | | | 0.03 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49238e+06 ave 6.49238e+06 max 6.49238e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492384 Ave neighs/atom = 811.548 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 411.254996615345, Press = 77.1686160469476 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1610290.6 -69828.807 -1620051.5 -70252.083 409.37668 409.37668 47427.369 47427.369 25710.198 26050.858 10000 -1610918.6 -69856.043 -1620114.8 -70254.825 385.68768 385.68768 47426.745 47426.745 5928.3086 6006.8587 Loop time of 3003.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 834.230 hours/ns, 0.333 timesteps/s 62.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2078.8 | 2078.8 | 2078.8 | 0.0 | 69.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45026 | 0.45026 | 0.45026 | 0.0 | 0.01 Output | 0.014182 | 0.014182 | 0.014182 | 0.0 | 0.00 Modify | 923.67 | 923.67 | 923.67 | 0.0 | 30.76 Other | | 0.3287 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49296e+06 ave 6.49296e+06 max 6.49296e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492958 Ave neighs/atom = 811.62 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 408.550500476414, Press = -44.7287931208837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1610918.6 -69856.043 -1620114.8 -70254.825 385.68768 385.68768 47426.745 47426.745 5928.3086 6006.8587 11000 -1610924 -69856.274 -1620407.4 -70267.516 397.73783 397.73783 47436.253 47436.253 -881.67977 -893.36203 Loop time of 3049.37 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 847.048 hours/ns, 0.328 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2112.1 | 2112.1 | 2112.1 | 0.0 | 69.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46156 | 0.46156 | 0.46156 | 0.0 | 0.02 Output | 0.0039899 | 0.0039899 | 0.0039899 | 0.0 | 0.00 Modify | 936.46 | 936.46 | 936.46 | 0.0 | 30.71 Other | | 0.3884 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49244e+06 ave 6.49244e+06 max 6.49244e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492445 Ave neighs/atom = 811.556 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 405.776406083606, Press = -177.768685031139 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1610924 -69856.274 -1620407.4 -70267.516 397.73783 397.73783 47436.253 47436.253 -881.67977 -893.36203 12000 -1611975.8 -69901.888 -1621014.3 -70293.832 379.07379 379.07379 47420.686 47420.686 21517.814 21802.925 Loop time of 3025.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 840.492 hours/ns, 0.330 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2096.1 | 2096.1 | 2096.1 | 0.0 | 69.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40553 | 0.40553 | 0.40553 | 0.0 | 0.01 Output | 0.0017481 | 0.0017481 | 0.0017481 | 0.0 | 0.00 Modify | 928.99 | 928.99 | 928.99 | 0.0 | 30.70 Other | | 0.257 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49081e+06 ave 6.49081e+06 max 6.49081e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490810 Ave neighs/atom = 811.351 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 402.562257184174, Press = -252.701772227435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1611975.8 -69901.888 -1621014.3 -70293.832 379.07379 379.07379 47420.686 47420.686 21517.814 21802.925 13000 -1611326.7 -69873.739 -1620640.2 -70277.609 390.60831 390.60831 47431.26 47431.26 15121.605 15321.967 Loop time of 2961.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 822.520 hours/ns, 0.338 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2033 | 2033 | 2033 | 0.0 | 68.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49856 | 0.49856 | 0.49856 | 0.0 | 0.02 Output | 0.0051548 | 0.0051548 | 0.0051548 | 0.0 | 0.00 Modify | 927.25 | 927.25 | 927.25 | 0.0 | 31.31 Other | | 0.3312 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49229e+06 ave 6.49229e+06 max 6.49229e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492289 Ave neighs/atom = 811.536 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 399.521143921965, Press = -314.94841950617 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1611326.7 -69873.739 -1620640.2 -70277.609 390.60831 390.60831 47431.26 47431.26 15121.605 15321.967 14000 -1611226 -69869.371 -1620320.1 -70263.729 381.40855 381.40855 47414.268 47414.268 13804.66 13987.572 Loop time of 2992.85 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 831.348 hours/ns, 0.334 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2054.5 | 2054.5 | 2054.5 | 0.0 | 68.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34751 | 0.34751 | 0.34751 | 0.0 | 0.01 Output | 0.013438 | 0.013438 | 0.013438 | 0.0 | 0.00 Modify | 937.67 | 937.67 | 937.67 | 0.0 | 31.33 Other | | 0.3081 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49096e+06 ave 6.49096e+06 max 6.49096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490959 Ave neighs/atom = 811.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 398.003193584992, Press = -366.791631436682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1611226 -69869.371 -1620320.1 -70263.729 381.40855 381.40855 47414.268 47414.268 13804.66 13987.572 15000 -1611430.3 -69878.232 -1620536.1 -70273.094 381.89564 381.89564 47438.348 47438.348 -7931.1643 -8036.2522 Loop time of 2942.19 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 817.275 hours/ns, 0.340 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2017 | 2017 | 2017 | 0.0 | 68.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41295 | 0.41295 | 0.41295 | 0.0 | 0.01 Output | 0.004307 | 0.004307 | 0.004307 | 0.0 | 0.00 Modify | 924.58 | 924.58 | 924.58 | 0.0 | 31.43 Other | | 0.2229 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4942e+06 ave 6.4942e+06 max 6.4942e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6494200 Ave neighs/atom = 811.775 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 396.293381753453, Press = -227.26608145342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1611430.3 -69878.232 -1620536.1 -70273.094 381.89564 381.89564 47438.348 47438.348 -7931.1643 -8036.2522 16000 -1611607.4 -69885.911 -1620664.6 -70278.67 379.86122 379.86122 47426.513 47426.513 13432.343 13610.321 Loop time of 2953.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 820.293 hours/ns, 0.339 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2013.4 | 2013.4 | 2013.4 | 0.0 | 68.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.47447 | 0.47447 | 0.47447 | 0.0 | 0.02 Output | 0.008189 | 0.008189 | 0.008189 | 0.0 | 0.00 Modify | 939.02 | 939.02 | 939.02 | 0.0 | 31.80 Other | | 0.1877 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49082e+06 ave 6.49082e+06 max 6.49082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490822 Ave neighs/atom = 811.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 395.006525691724, Press = -277.957547388647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1611607.4 -69885.911 -1620664.6 -70278.67 379.86122 379.86122 47426.513 47426.513 13432.343 13610.321 17000 -1611794.8 -69894.038 -1620764.5 -70283.001 376.19013 376.19013 47420.436 47420.436 -21949.35 -22240.179 Loop time of 2921.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 811.645 hours/ns, 0.342 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1995.7 | 1995.7 | 1995.7 | 0.0 | 68.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43794 | 0.43794 | 0.43794 | 0.0 | 0.01 Output | 0.0012832 | 0.0012832 | 0.0012832 | 0.0 | 0.00 Modify | 925.62 | 925.62 | 925.62 | 0.0 | 31.68 Other | | 0.1668 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49322e+06 ave 6.49322e+06 max 6.49322e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493220 Ave neighs/atom = 811.653 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 393.568829911331, Press = -262.330355549025 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1611794.8 -69894.038 -1620764.5 -70283.001 376.19013 376.19013 47420.436 47420.436 -21949.35 -22240.179 18000 -1611263.2 -69870.986 -1620496.7 -70271.388 387.25424 387.25424 47434.975 47434.975 806.32619 817.01002 Loop time of 2917.84 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 810.510 hours/ns, 0.343 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1982.9 | 1982.9 | 1982.9 | 0.0 | 67.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40636 | 0.40636 | 0.40636 | 0.0 | 0.01 Output | 0.0016232 | 0.0016232 | 0.0016232 | 0.0 | 0.00 Modify | 934.3 | 934.3 | 934.3 | 0.0 | 32.02 Other | | 0.2283 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4928e+06 ave 6.4928e+06 max 6.4928e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492805 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 392.513664413368, Press = -195.156415661561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1611263.2 -69870.986 -1620496.7 -70271.388 387.25424 387.25424 47434.975 47434.975 806.3262 817.01002 19000 -1611882.1 -69897.821 -1620808.2 -70284.893 374.36175 374.36175 47437.999 47437.999 -17941.444 -18179.168 Loop time of 2956.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 821.368 hours/ns, 0.338 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2022.3 | 2022.3 | 2022.3 | 0.0 | 68.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43727 | 0.43727 | 0.43727 | 0.0 | 0.01 Output | 0.0056739 | 0.0056739 | 0.0056739 | 0.0 | 0.00 Modify | 933.92 | 933.92 | 933.92 | 0.0 | 31.58 Other | | 0.2435 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.491e+06 ave 6.491e+06 max 6.491e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491003 Ave neighs/atom = 811.375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 391.436581613001, Press = -243.335192231108 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1611882.1 -69897.821 -1620808.2 -70284.893 374.36175 374.36175 47437.999 47437.999 -17941.444 -18179.168 20000 -1611420.2 -69877.795 -1620483.2 -70270.802 380.10181 380.10181 47431.321 47431.321 -12803.243 -12972.886 Loop time of 2927.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 813.325 hours/ns, 0.342 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2002.5 | 2002.5 | 2002.5 | 0.0 | 68.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3799 | 0.3799 | 0.3799 | 0.0 | 0.01 Output | 0.0091441 | 0.0091441 | 0.0091441 | 0.0 | 0.00 Modify | 924.76 | 924.76 | 924.76 | 0.0 | 31.58 Other | | 0.3154 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49027e+06 ave 6.49027e+06 max 6.49027e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490266 Ave neighs/atom = 811.283 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 390.584145943245, Press = -186.389777683671 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1611420.2 -69877.795 -1620483.2 -70270.802 380.10181 380.10181 47431.321 47431.321 -12803.243 -12972.886 21000 -1612174.5 -69910.502 -1620991.7 -70292.853 369.79482 369.79482 47429.373 47429.373 -4262.9572 -4319.4414 Loop time of 2953.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 820.455 hours/ns, 0.339 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2025.4 | 2025.4 | 2025.4 | 0.0 | 68.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42221 | 0.42221 | 0.42221 | 0.0 | 0.01 Output | 0.028937 | 0.028937 | 0.028937 | 0.0 | 0.00 Modify | 927.55 | 927.55 | 927.55 | 0.0 | 31.40 Other | | 0.2023 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.492e+06 ave 6.492e+06 max 6.492e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492004 Ave neighs/atom = 811.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 389.374633937499, Press = -203.054736601342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1612174.5 -69910.502 -1620991.7 -70292.853 369.79482 369.79482 47429.373 47429.373 -4262.9572 -4319.4414 22000 -1612203.6 -69911.766 -1620994.5 -70292.972 368.68824 368.68824 47437.678 47437.678 -8949.5743 -9068.1562 Loop time of 2964.92 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 823.589 hours/ns, 0.337 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2030.2 | 2030.2 | 2030.2 | 0.0 | 68.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40084 | 0.40084 | 0.40084 | 0.0 | 0.01 Output | 0.004766 | 0.004766 | 0.004766 | 0.0 | 0.00 Modify | 934.05 | 934.05 | 934.05 | 0.0 | 31.50 Other | | 0.2259 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4916e+06 ave 6.4916e+06 max 6.4916e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491595 Ave neighs/atom = 811.449 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 388.156093890077, Press = -165.8601064051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1612203.6 -69911.766 -1620994.5 -70292.972 368.68824 368.68824 47437.678 47437.678 -8949.5743 -9068.1562 23000 -1612216.5 -69912.322 -1621056.9 -70295.678 370.76769 370.76769 47439.219 47439.219 -13972.131 -14157.261 Loop time of 2968.51 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 824.587 hours/ns, 0.337 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2032.1 | 2032.1 | 2032.1 | 0.0 | 68.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.4134 | 0.4134 | 0.4134 | 0.0 | 0.01 Output | 0.017221 | 0.017221 | 0.017221 | 0.0 | 0.00 Modify | 935.81 | 935.81 | 935.81 | 0.0 | 31.52 Other | | 0.2258 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49057e+06 ave 6.49057e+06 max 6.49057e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490572 Ave neighs/atom = 811.322 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 387.10918226781, Press = -233.913176323971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1612216.5 -69912.322 -1621056.9 -70295.678 370.76769 370.76769 47439.219 47439.219 -13972.131 -14157.261 24000 -1612067.8 -69905.877 -1620837 -70286.142 367.77842 367.77842 47435.492 47435.492 4918.8749 4984.05 Loop time of 2944.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 817.887 hours/ns, 0.340 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2008.1 | 2008.1 | 2008.1 | 0.0 | 68.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39969 | 0.39969 | 0.39969 | 0.0 | 0.01 Output | 0.001574 | 0.001574 | 0.001574 | 0.0 | 0.00 Modify | 935.71 | 935.71 | 935.71 | 0.0 | 31.78 Other | | 0.1843 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490557 Ave neighs/atom = 811.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 386.259355437594, Press = -224.523134108472 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1612067.8 -69905.877 -1620837 -70286.142 367.77842 367.77842 47435.492 47435.492 4918.8749 4984.05 25000 -1612262.8 -69914.331 -1621126 -70298.675 371.72341 371.72341 47424.696 47424.696 5191.2839 5260.0684 Loop time of 2936.63 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 815.730 hours/ns, 0.341 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1994.6 | 1994.6 | 1994.6 | 0.0 | 67.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38736 | 0.38736 | 0.38736 | 0.0 | 0.01 Output | 0.014434 | 0.014434 | 0.014434 | 0.0 | 0.00 Modify | 941.53 | 941.53 | 941.53 | 0.0 | 32.06 Other | | 0.1484 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49092e+06 ave 6.49092e+06 max 6.49092e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490916 Ave neighs/atom = 811.365 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 385.483596512286, Press = -155.420907901699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1612262.8 -69914.331 -1621126 -70298.675 371.72341 371.72341 47424.696 47424.696 5191.2839 5260.0684 26000 -1612252.1 -69913.868 -1621078 -70296.593 370.15806 370.15806 47426.052 47426.052 -10981.652 -11127.159 Loop time of 2930.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 814.006 hours/ns, 0.341 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1999.3 | 1999.3 | 1999.3 | 0.0 | 68.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38299 | 0.38299 | 0.38299 | 0.0 | 0.01 Output | 0.0031161 | 0.0031161 | 0.0031161 | 0.0 | 0.00 Modify | 930.52 | 930.52 | 930.52 | 0.0 | 31.75 Other | | 0.182 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49174e+06 ave 6.49174e+06 max 6.49174e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491736 Ave neighs/atom = 811.467 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 384.539619306603, Press = -180.599975096557 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1612252.1 -69913.868 -1621078 -70296.593 370.15806 370.15806 47426.052 47426.052 -10981.652 -11127.159 27000 -1612239.3 -69913.312 -1621011.3 -70293.704 367.90115 367.90115 47429.323 47429.323 1111.0818 1125.8037 Loop time of 2932.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 814.491 hours/ns, 0.341 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1990.3 | 1990.3 | 1990.3 | 0.0 | 67.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37976 | 0.37976 | 0.37976 | 0.0 | 0.01 Output | 0.013976 | 0.013976 | 0.013976 | 0.0 | 0.00 Modify | 941.32 | 941.32 | 941.32 | 0.0 | 32.10 Other | | 0.1648 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49233e+06 ave 6.49233e+06 max 6.49233e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492331 Ave neighs/atom = 811.541 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 383.852547776221, Press = -139.172511625138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1612239.3 -69913.312 -1621011.3 -70293.704 367.90115 367.90115 47429.323 47429.323 1111.0819 1125.8037 28000 -1612845.2 -69939.588 -1621350.9 -70308.429 356.72958 356.72958 47428.296 47428.296 12768.587 12937.771 Loop time of 2933.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 814.992 hours/ns, 0.341 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1995.4 | 1995.4 | 1995.4 | 0.0 | 68.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45781 | 0.45781 | 0.45781 | 0.0 | 0.02 Output | 0.0054588 | 0.0054588 | 0.0054588 | 0.0 | 0.00 Modify | 937.86 | 937.86 | 937.86 | 0.0 | 31.97 Other | | 0.2242 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49135e+06 ave 6.49135e+06 max 6.49135e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491351 Ave neighs/atom = 811.419 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.992363481592, Press = -140.684159290766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1612845.2 -69939.588 -1621350.9 -70308.429 356.72958 356.72958 47428.296 47428.296 12768.587 12937.771 29000 -1612722.5 -69934.265 -1621254.3 -70304.241 357.82668 357.82668 47418.934 47418.934 13670.171 13851.301 Loop time of 2902.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 806.144 hours/ns, 0.345 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1981.6 | 1981.6 | 1981.6 | 0.0 | 68.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.49099 | 0.49099 | 0.49099 | 0.0 | 0.02 Output | 0.0014009 | 0.0014009 | 0.0014009 | 0.0 | 0.00 Modify | 919.78 | 919.78 | 919.78 | 0.0 | 31.69 Other | | 0.2248 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49147e+06 ave 6.49147e+06 max 6.49147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491473 Ave neighs/atom = 811.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 382.133284447137, Press = -179.59332076504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1612722.5 -69934.265 -1621254.3 -70304.241 357.82668 357.82668 47418.934 47418.934 13670.171 13851.301 30000 -1612338.6 -69917.62 -1621116.9 -70298.283 368.16277 368.16277 47426.503 47426.503 -2540.6302 -2574.2935 Loop time of 2949.29 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 819.247 hours/ns, 0.339 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2013.2 | 2013.2 | 2013.2 | 0.0 | 68.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.51888 | 0.51888 | 0.51888 | 0.0 | 0.02 Output | 0.006424 | 0.006424 | 0.006424 | 0.0 | 0.00 Modify | 935.33 | 935.33 | 935.33 | 0.0 | 31.71 Other | | 0.2076 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49216e+06 ave 6.49216e+06 max 6.49216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492159 Ave neighs/atom = 811.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 381.535865197592, Press = -121.829691972008 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1612338.6 -69917.62 -1621116.9 -70298.283 368.16277 368.16277 47426.503 47426.503 -2540.6302 -2574.2935 31000 -1612861.7 -69940.3 -1621435.4 -70312.094 359.58512 359.58512 47437.214 47437.214 -13113.34 -13287.092 Loop time of 2937.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 815.990 hours/ns, 0.340 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1987.3 | 1987.3 | 1987.3 | 0.0 | 67.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46437 | 0.46437 | 0.46437 | 0.0 | 0.02 Output | 0.007071 | 0.007071 | 0.007071 | 0.0 | 0.00 Modify | 949.6 | 949.6 | 949.6 | 0.0 | 32.33 Other | | 0.2319 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49171e+06 ave 6.49171e+06 max 6.49171e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491713 Ave neighs/atom = 811.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.803123233438, Press = -162.689536692503 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1612861.7 -69940.3 -1621435.4 -70312.094 359.58512 359.58512 47437.214 47437.214 -13113.34 -13287.092 32000 -1612931.3 -69943.32 -1621398.5 -70310.494 355.11697 355.11697 47441.111 47441.111 -16286.741 -16502.541 Loop time of 2927.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 813.098 hours/ns, 0.342 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1989.4 | 1989.4 | 1989.4 | 0.0 | 67.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34241 | 0.34241 | 0.34241 | 0.0 | 0.01 Output | 0.0016599 | 0.0016599 | 0.0016599 | 0.0 | 0.00 Modify | 937.3 | 937.3 | 937.3 | 0.0 | 32.02 Other | | 0.1558 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49071e+06 ave 6.49071e+06 max 6.49071e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490706 Ave neighs/atom = 811.338 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 380.068701731873, Press = -157.335920351396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1612931.3 -69943.32 -1621398.5 -70310.494 355.11697 355.11697 47441.111 47441.111 -16286.741 -16502.541 33000 -1613079.4 -69949.741 -1621486.2 -70314.296 352.58398 352.58398 47426.631 47426.631 14903.847 15101.323 Loop time of 2912.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 808.915 hours/ns, 0.343 timesteps/s 64.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1976 | 1976 | 1976 | 0.0 | 67.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43548 | 0.43548 | 0.43548 | 0.0 | 0.01 Output | 0.022702 | 0.022702 | 0.022702 | 0.0 | 0.00 Modify | 935.48 | 935.48 | 935.48 | 0.0 | 32.12 Other | | 0.1821 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49037e+06 ave 6.49037e+06 max 6.49037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490372 Ave neighs/atom = 811.297 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 379.330954599677, Press = -117.818720582283 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1613079.4 -69949.741 -1621486.2 -70314.296 352.58398 352.58398 47426.631 47426.631 14903.847 15101.323 34000 -1612777.7 -69936.66 -1621265.3 -70304.718 355.97144 355.97144 47433.062 47433.062 -17782.527 -18018.146 Loop time of 2900.13 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 805.592 hours/ns, 0.345 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1961.2 | 1961.2 | 1961.2 | 0.0 | 67.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39065 | 0.39065 | 0.39065 | 0.0 | 0.01 Output | 0.012591 | 0.012591 | 0.012591 | 0.0 | 0.00 Modify | 938.32 | 938.32 | 938.32 | 0.0 | 32.35 Other | | 0.249 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49143e+06 ave 6.49143e+06 max 6.49143e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491430 Ave neighs/atom = 811.429 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 378.502996842711, Press = -93.5214379149239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1612777.7 -69936.66 -1621265.3 -70304.718 355.97144 355.97144 47433.062 47433.062 -17782.527 -18018.146 35000 -1612777.8 -69936.664 -1621249.1 -70304.016 355.28863 355.28863 47418.117 47418.117 29303.521 29691.793 Loop time of 2920.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 811.186 hours/ns, 0.342 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1988.4 | 1988.4 | 1988.4 | 0.0 | 68.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44171 | 0.44171 | 0.44171 | 0.0 | 0.02 Output | 0.0045691 | 0.0045691 | 0.0045691 | 0.0 | 0.00 Modify | 931.21 | 931.21 | 931.21 | 0.0 | 31.89 Other | | 0.1696 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49129e+06 ave 6.49129e+06 max 6.49129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491288 Ave neighs/atom = 811.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 377.847634116305, Press = -64.9957850673941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1612777.8 -69936.664 -1621249.1 -70304.016 355.28863 355.28863 47418.117 47418.117 29303.521 29691.793 36000 -1612947.6 -69944.028 -1621360.9 -70308.863 352.85516 352.85516 47428.481 47428.481 15884.433 16094.901 Loop time of 2920.77 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 811.325 hours/ns, 0.342 timesteps/s 64.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1992 | 1992 | 1992 | 0.0 | 68.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41642 | 0.41642 | 0.41642 | 0.0 | 0.01 Output | 0.0039759 | 0.0039759 | 0.0039759 | 0.0 | 0.00 Modify | 928.17 | 928.17 | 928.17 | 0.0 | 31.78 Other | | 0.1531 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492341 Ave neighs/atom = 811.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 377.26927435663, Press = -10.924789087712 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1612947.6 -69944.028 -1621360.9 -70308.863 352.85516 352.85516 47428.481 47428.481 15884.433 16094.901 37000 -1612772.9 -69936.452 -1621181.5 -70301.081 352.65583 352.65583 47431.618 47431.618 -12549.336 -12715.615 Loop time of 2941.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 816.992 hours/ns, 0.340 timesteps/s 63.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2002.7 | 2002.7 | 2002.7 | 0.0 | 68.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41994 | 0.41994 | 0.41994 | 0.0 | 0.01 Output | 0.028333 | 0.028333 | 0.028333 | 0.0 | 0.00 Modify | 937.85 | 937.85 | 937.85 | 0.0 | 31.89 Other | | 0.2085 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49194e+06 ave 6.49194e+06 max 6.49194e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491943 Ave neighs/atom = 811.493 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 376.715826665518, Press = -15.4925619185923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1612772.9 -69936.452 -1621181.5 -70301.081 352.65583 352.65583 47431.618 47431.618 -12549.336 -12715.615 38000 -1612562.3 -69927.318 -1621175.7 -70300.834 361.25029 361.25029 47429.873 47429.873 -3000.6105 -3040.3686 Loop time of 2926.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 813.028 hours/ns, 0.342 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1989 | 1989 | 1989 | 0.0 | 67.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39841 | 0.39841 | 0.39841 | 0.0 | 0.01 Output | 0.004838 | 0.004838 | 0.004838 | 0.0 | 0.00 Modify | 937.24 | 937.24 | 937.24 | 0.0 | 32.02 Other | | 0.2193 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49031e+06 ave 6.49031e+06 max 6.49031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490313 Ave neighs/atom = 811.289 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 376.171303410648, Press = -11.9596410141169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1612562.3 -69927.318 -1621175.7 -70300.834 361.25029 361.25029 47429.873 47429.873 -3000.6105 -3040.3686 39000 -1612937.2 -69943.577 -1621522.3 -70315.862 360.06059 360.06059 47422.232 47422.232 -11225.614 -11374.354 Loop time of 2980.34 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 827.871 hours/ns, 0.336 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2014.2 | 2014.2 | 2014.2 | 0.0 | 67.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34432 | 0.34432 | 0.34432 | 0.0 | 0.01 Output | 0.0049121 | 0.0049121 | 0.0049121 | 0.0 | 0.00 Modify | 965.61 | 965.61 | 965.61 | 0.0 | 32.40 Other | | 0.1819 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49155e+06 ave 6.49155e+06 max 6.49155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491549 Ave neighs/atom = 811.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 375.580196739643, Press = -49.546227863098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1612937.2 -69943.577 -1621522.3 -70315.862 360.06059 360.06059 47422.232 47422.232 -11225.614 -11374.354 40000 -1612843.2 -69939.5 -1621408.4 -70310.921 359.22456 359.22456 47435.814 47435.814 3363.6009 3408.1686 Loop time of 3040.72 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 844.643 hours/ns, 0.329 timesteps/s 61.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2057 | 2057 | 2057 | 0.0 | 67.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44318 | 0.44318 | 0.44318 | 0.0 | 0.01 Output | 0.0034099 | 0.0034099 | 0.0034099 | 0.0 | 0.00 Modify | 983.12 | 983.12 | 983.12 | 0.0 | 32.33 Other | | 0.131 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49192e+06 ave 6.49192e+06 max 6.49192e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491921 Ave neighs/atom = 811.49 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 375.094299032372, Press = -51.3671915614905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1612843.2 -69939.5 -1621408.4 -70310.921 359.22456 359.22456 47435.814 47435.814 3363.6009 3408.1686 41000 -1612731.3 -69934.647 -1621291.5 -70305.854 359.01791 359.01791 47433.183 47433.183 -7635.8344 -7737.0092 Loop time of 2950.78 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 819.662 hours/ns, 0.339 timesteps/s 63.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1988.5 | 1988.5 | 1988.5 | 0.0 | 67.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44971 | 0.44971 | 0.44971 | 0.0 | 0.02 Output | 0.018282 | 0.018282 | 0.018282 | 0.0 | 0.00 Modify | 961.69 | 961.69 | 961.69 | 0.0 | 32.59 Other | | 0.132 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49042e+06 ave 6.49042e+06 max 6.49042e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490423 Ave neighs/atom = 811.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 374.524617171483, Press = -51.1155855335307 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1612731.3 -69934.647 -1621291.5 -70305.854 359.01791 359.01791 47433.183 47433.183 -7635.8344 -7737.0092 42000 -1612950.2 -69944.138 -1621356.1 -70308.653 352.54495 352.54495 47436.105 47436.105 12830.991 13001.002 Loop time of 2989.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 830.356 hours/ns, 0.335 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2018.4 | 2018.4 | 2018.4 | 0.0 | 67.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44587 | 0.44587 | 0.44587 | 0.0 | 0.01 Output | 0.004267 | 0.004267 | 0.004267 | 0.0 | 0.00 Modify | 970.31 | 970.31 | 970.31 | 0.0 | 32.46 Other | | 0.167 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49098e+06 ave 6.49098e+06 max 6.49098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490975 Ave neighs/atom = 811.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 374.041135095448, Press = -46.7436578666079 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1612950.2 -69944.138 -1621356.1 -70308.653 352.54495 352.54495 47436.105 47436.105 12830.991 13001.002 43000 -1612861.1 -69940.275 -1621466.8 -70313.453 360.92364 360.92364 47431.28 47431.28 -32784.9 -33219.3 Loop time of 2960.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 822.484 hours/ns, 0.338 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1999.1 | 1999.1 | 1999.1 | 0.0 | 67.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42363 | 0.42363 | 0.42363 | 0.0 | 0.01 Output | 0.004535 | 0.004535 | 0.004535 | 0.0 | 0.00 Modify | 961.31 | 961.31 | 961.31 | 0.0 | 32.47 Other | | 0.1092 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49062e+06 ave 6.49062e+06 max 6.49062e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490624 Ave neighs/atom = 811.328 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 373.550421984917, Press = -58.6250024525365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1612861.1 -69940.275 -1621466.8 -70313.453 360.92364 360.92364 47431.28 47431.28 -32784.9 -33219.3 44000 -1613098.5 -69950.571 -1621447.9 -70312.633 350.17378 350.17378 47416.813 47416.813 7851.3968 7955.4278 Loop time of 2982.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 828.426 hours/ns, 0.335 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2021.2 | 2021.2 | 2021.2 | 0.0 | 67.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44935 | 0.44935 | 0.44935 | 0.0 | 0.02 Output | 0.001452 | 0.001452 | 0.001452 | 0.0 | 0.00 Modify | 960.49 | 960.49 | 960.49 | 0.0 | 32.21 Other | | 0.1671 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49056e+06 ave 6.49056e+06 max 6.49056e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490563 Ave neighs/atom = 811.32 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 373.099174731979, Press = -18.2460100113498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -1613098.5 -69950.571 -1621447.9 -70312.633 350.17378 350.17378 47416.813 47416.813 7851.3968 7955.4278 45000 -1612989.6 -69945.85 -1621306 -70306.484 348.79185 348.79185 47426.976 47426.976 -7654.17 -7755.5878 Loop time of 2966.8 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 824.111 hours/ns, 0.337 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2010.7 | 2010.7 | 2010.7 | 0.0 | 67.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41883 | 0.41883 | 0.41883 | 0.0 | 0.01 Output | 0.0054729 | 0.0054729 | 0.0054729 | 0.0 | 0.00 Modify | 955.51 | 955.51 | 955.51 | 0.0 | 32.21 Other | | 0.1323 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49309e+06 ave 6.49309e+06 max 6.49309e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493088 Ave neighs/atom = 811.636 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 372.675857314026, Press = -40.244502361013 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -1612989.6 -69945.85 -1621306 -70306.484 348.79185 348.79185 47426.976 47426.976 -7654.17 -7755.5878 46000 -1612872.1 -69940.755 -1621453.5 -70312.877 359.90203 359.90203 47436.086 47436.086 -9662.3274 -9790.3532 Loop time of 2997.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 832.541 hours/ns, 0.334 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2032.6 | 2032.6 | 2032.6 | 0.0 | 67.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44278 | 0.44278 | 0.44278 | 0.0 | 0.01 Output | 0.0051131 | 0.0051131 | 0.0051131 | 0.0 | 0.00 Modify | 963.89 | 963.89 | 963.89 | 0.0 | 32.16 Other | | 0.1921 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49168e+06 ave 6.49168e+06 max 6.49168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491678 Ave neighs/atom = 811.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 372.31539823652, Press = -62.9330999019569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -1612872.1 -69940.755 -1621453.5 -70312.877 359.90203 359.90203 47436.086 47436.086 -9662.3274 -9790.3532 47000 -1613113.5 -69951.22 -1621606.3 -70319.506 356.19234 356.19234 47423.075 47423.075 18865.684 19115.654 Loop time of 2978.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 827.331 hours/ns, 0.336 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2018.3 | 2018.3 | 2018.3 | 0.0 | 67.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50262 | 0.50262 | 0.50262 | 0.0 | 0.02 Output | 0.00138 | 0.00138 | 0.00138 | 0.0 | 0.00 Modify | 959.45 | 959.45 | 959.45 | 0.0 | 32.21 Other | | 0.1828 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48991e+06 ave 6.48991e+06 max 6.48991e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489911 Ave neighs/atom = 811.239 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 371.85238293132, Press = -27.2823345898562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -1613113.5 -69951.22 -1621606.3 -70319.506 356.19234 356.19234 47423.075 47423.075 18865.684 19115.654 48000 -1613248 -69957.055 -1621584.5 -70318.559 349.63282 349.63282 47440.769 47440.769 -20327.551 -20596.891 Loop time of 2984.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 828.976 hours/ns, 0.335 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2026.5 | 2026.5 | 2026.5 | 0.0 | 67.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.41047 | 0.41047 | 0.41047 | 0.0 | 0.01 Output | 0.0069661 | 0.0069661 | 0.0069661 | 0.0 | 0.00 Modify | 957.2 | 957.2 | 957.2 | 0.0 | 32.07 Other | | 0.1617 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49222e+06 ave 6.49222e+06 max 6.49222e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492223 Ave neighs/atom = 811.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 371.420511141706, Press = -41.2660214732253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -1613248 -69957.055 -1621584.5 -70318.559 349.63282 349.63282 47440.769 47440.769 -20327.551 -20596.891 49000 -1612981 -69945.474 -1621404.7 -70310.764 353.29439 353.29439 47430.158 47430.158 2004.2085 2030.7643 Loop time of 2991.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 831.061 hours/ns, 0.334 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2028.5 | 2028.5 | 2028.5 | 0.0 | 67.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42886 | 0.42886 | 0.42886 | 0.0 | 0.01 Output | 0.00528 | 0.00528 | 0.00528 | 0.0 | 0.00 Modify | 962.74 | 962.74 | 962.74 | 0.0 | 32.18 Other | | 0.1612 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49044e+06 ave 6.49044e+06 max 6.49044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490438 Ave neighs/atom = 811.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 370.997057998618, Press = -23.2706775050395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -1612981 -69945.474 -1621404.7 -70310.764 353.29439 353.29439 47430.158 47430.158 2004.2085 2030.7643 50000 -1613200.8 -69955.009 -1621554.5 -70317.257 350.35262 350.35262 47433.525 47433.525 1289.9003 1306.9915 Loop time of 2965.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 823.750 hours/ns, 0.337 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2010.9 | 2010.9 | 2010.9 | 0.0 | 67.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.43333 | 0.43333 | 0.43333 | 0.0 | 0.01 Output | 0.0038979 | 0.0038979 | 0.0038979 | 0.0 | 0.00 Modify | 954.03 | 954.03 | 954.03 | 0.0 | 32.17 Other | | 0.154 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49126e+06 ave 6.49126e+06 max 6.49126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491256 Ave neighs/atom = 811.407 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 370.56798960725, Press = -31.7578415966697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -1613200.8 -69955.009 -1621554.5 -70317.257 350.35262 350.35262 47433.525 47433.525 1289.9003 1306.9915 51000 -1613018.1 -69947.085 -1621448.3 -70312.653 353.5631 353.5631 47437.056 47437.056 -24285.787 -24607.574 Loop time of 3006.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 835.198 hours/ns, 0.333 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2041.9 | 2041.9 | 2041.9 | 0.0 | 67.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44286 | 0.44286 | 0.44286 | 0.0 | 0.01 Output | 0.0044811 | 0.0044811 | 0.0044811 | 0.0 | 0.00 Modify | 964.2 | 964.2 | 964.2 | 0.0 | 32.07 Other | | 0.1842 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49044e+06 ave 6.49044e+06 max 6.49044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490437 Ave neighs/atom = 811.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 370.238094536839, Press = -55.4593249339261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -1613018.1 -69947.085 -1621448.3 -70312.653 353.5631 353.5631 47437.056 47437.056 -24285.787 -24607.574 52000 -1612714.2 -69933.906 -1621171.3 -70300.641 354.69293 354.69293 47430.676 47430.676 17957.067 18194.998 Loop time of 3033.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 842.704 hours/ns, 0.330 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2067.6 | 2067.6 | 2067.6 | 0.0 | 68.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.46958 | 0.46958 | 0.46958 | 0.0 | 0.02 Output | 0.0041809 | 0.0041809 | 0.0041809 | 0.0 | 0.00 Modify | 965.44 | 965.44 | 965.44 | 0.0 | 31.82 Other | | 0.209 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490000 Ave neighs/atom = 811.25 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 369.95502689801, Press = -53.7995639380889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -1612714.2 -69933.906 -1621171.3 -70300.641 354.69293 354.69293 47430.676 47430.676 17957.067 18194.998 53000 -1613352.5 -69961.584 -1621471.1 -70313.642 340.49744 340.49744 47417.946 47417.946 -12747.753 -12916.661 Loop time of 2987.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 829.763 hours/ns, 0.335 timesteps/s 63.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2025.1 | 2025.1 | 2025.1 | 0.0 | 67.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40764 | 0.40764 | 0.40764 | 0.0 | 0.01 Output | 0.012768 | 0.012768 | 0.012768 | 0.0 | 0.00 Modify | 961.49 | 961.49 | 961.49 | 0.0 | 32.19 Other | | 0.183 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49099e+06 ave 6.49099e+06 max 6.49099e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490994 Ave neighs/atom = 811.374 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 369.599936529171, Press = -22.945363153684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -1613352.5 -69961.584 -1621471.1 -70313.642 340.49744 340.49744 47417.946 47417.946 -12747.753 -12916.661 54000 -1612742.4 -69935.128 -1621278.7 -70305.3 358.0164 358.0164 47427.018 47427.018 -21156.1 -21436.418 Loop time of 2981.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 828.152 hours/ns, 0.335 timesteps/s 63.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2026.5 | 2026.5 | 2026.5 | 0.0 | 67.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50735 | 0.50735 | 0.50735 | 0.0 | 0.02 Output | 0.004108 | 0.004108 | 0.004108 | 0.0 | 0.00 Modify | 954.18 | 954.18 | 954.18 | 0.0 | 32.00 Other | | 0.1951 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49292e+06 ave 6.49292e+06 max 6.49292e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492922 Ave neighs/atom = 811.615 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 369.242957190816, Press = -36.4196057771279 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -1612742.4 -69935.128 -1621278.7 -70305.3 358.0164 358.0164 47427.018 47427.018 -21156.1 -21436.418 55000 -1613138.1 -69952.287 -1621526.5 -70316.045 351.81324 351.81324 47434.13 47434.13 52.016571 52.70579 Loop time of 2975.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 826.417 hours/ns, 0.336 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2029.1 | 2029.1 | 2029.1 | 0.0 | 68.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44926 | 0.44926 | 0.44926 | 0.0 | 0.02 Output | 0.004806 | 0.004806 | 0.004806 | 0.0 | 0.00 Modify | 945.38 | 945.38 | 945.38 | 0.0 | 31.78 Other | | 0.1643 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49067e+06 ave 6.49067e+06 max 6.49067e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490668 Ave neighs/atom = 811.333 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 368.964018488216, Press = -33.0854745648523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -1613138.1 -69952.287 -1621526.5 -70316.045 351.81324 351.81324 47434.13 47434.13 52.016572 52.705792 56000 -1613076.1 -69949.6 -1621564.1 -70317.674 355.98749 355.98749 47416.641 47416.641 21036.577 21315.312 Loop time of 2932.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.029 ns/day, 814.520 hours/ns, 0.341 timesteps/s 64.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2007.7 | 2007.7 | 2007.7 | 0.0 | 68.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50462 | 0.50462 | 0.50462 | 0.0 | 0.02 Output | 0.011672 | 0.011672 | 0.011672 | 0.0 | 0.00 Modify | 923.84 | 923.84 | 923.84 | 0.0 | 31.51 Other | | 0.237 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49072e+06 ave 6.49072e+06 max 6.49072e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490722 Ave neighs/atom = 811.34 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 368.700567323018, Press = -52.9395441618017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -1613076.1 -69949.6 -1621564.1 -70317.674 355.98749 355.98749 47416.641 47416.641 21036.577 21315.312 57000 -1613371.5 -69962.409 -1621676.2 -70322.535 348.30063 348.30063 47428.618 47428.618 15460.342 15665.191 Loop time of 2846.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.030 ns/day, 790.782 hours/ns, 0.351 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1950.7 | 1950.7 | 1950.7 | 0.0 | 68.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45748 | 0.45748 | 0.45748 | 0.0 | 0.02 Output | 0.0039971 | 0.0039971 | 0.0039971 | 0.0 | 0.00 Modify | 895.39 | 895.39 | 895.39 | 0.0 | 31.45 Other | | 0.2445 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49271e+06 ave 6.49271e+06 max 6.49271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492714 Ave neighs/atom = 811.589 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 368.367947689304, Press = -40.2003527681136 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -1613371.5 -69962.409 -1621676.2 -70322.535 348.30063 348.30063 47428.618 47428.618 15460.342 15665.191 58000 -1613386.1 -69963.043 -1621736.7 -70325.158 350.22433 350.22433 47419.483 47419.483 32235.815 32662.939 Loop time of 2790.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.239 hours/ns, 0.358 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1913.1 | 1913.1 | 1913.1 | 0.0 | 68.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.446 | 0.446 | 0.446 | 0.0 | 0.02 Output | 0.0069959 | 0.0069959 | 0.0069959 | 0.0 | 0.00 Modify | 876.96 | 876.96 | 876.96 | 0.0 | 31.42 Other | | 0.3068 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49147e+06 ave 6.49147e+06 max 6.49147e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491471 Ave neighs/atom = 811.434 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 368.00070674259, Press = -32.8136470042813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -1613386.1 -69963.043 -1621736.7 -70325.158 350.22433 350.22433 47419.483 47419.483 32235.815 32662.939 59000 -1613242.5 -69956.815 -1621614.4 -70319.856 351.11981 351.11981 47422.789 47422.789 -262.31063 -265.78625 Loop time of 3062.2 on 1 procs for 1000 steps with 8000 atoms Performance: 0.028 ns/day, 850.612 hours/ns, 0.327 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2091.2 | 2091.2 | 2091.2 | 0.0 | 68.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.50637 | 0.50637 | 0.50637 | 0.0 | 0.02 Output | 0.0052111 | 0.0052111 | 0.0052111 | 0.0 | 0.00 Modify | 970.22 | 970.22 | 970.22 | 0.0 | 31.68 Other | | 0.2906 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49216e+06 ave 6.49216e+06 max 6.49216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492163 Ave neighs/atom = 811.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 367.670056655922, Press = -49.2247158712667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -1613242.5 -69956.815 -1621614.4 -70319.856 351.11981 351.11981 47422.789 47422.789 -262.31063 -265.78624 60000 -1612926 -69943.091 -1621346.4 -70308.235 353.15376 353.15376 47426.546 47426.546 170.12663 172.38081 Loop time of 3375.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.026 ns/day, 937.616 hours/ns, 0.296 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 2307 | 2307 | 2307 | 0.0 | 68.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.54789 | 0.54789 | 0.54789 | 0.0 | 0.02 Output | 0.016729 | 0.016729 | 0.016729 | 0.0 | 0.00 Modify | 1067.7 | 1067.7 | 1067.7 | 0.0 | 31.63 Other | | 0.1826 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4917e+06 ave 6.4917e+06 max 6.4917e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491703 Ave neighs/atom = 811.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 367.3553915466, Press = -61.0357018187679 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -1612926 -69943.091 -1621346.4 -70308.235 353.15376 353.15376 47426.546 47426.546 170.12664 172.38081 61000 -1613465.2 -69966.471 -1621638 -70320.877 342.76814 342.76814 47419.252 47419.252 16060.767 16273.572 Loop time of 2756.25 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 765.625 hours/ns, 0.363 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1876.3 | 1876.3 | 1876.3 | 0.0 | 68.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44095 | 0.44095 | 0.44095 | 0.0 | 0.02 Output | 0.012452 | 0.012452 | 0.012452 | 0.0 | 0.00 Modify | 879.3 | 879.3 | 879.3 | 0.0 | 31.90 Other | | 0.2164 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49167e+06 ave 6.49167e+06 max 6.49167e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491673 Ave neighs/atom = 811.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 367.040572833476, Press = -55.8183800890451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -1613465.2 -69966.471 -1621638 -70320.877 342.76814 342.76814 47419.252 47419.252 16060.767 16273.572 62000 -1613029.5 -69947.577 -1621510.8 -70315.365 355.71081 355.71081 47443.388 47443.388 -40483.755 -41020.165 Loop time of 2627.12 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 729.756 hours/ns, 0.381 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1783.6 | 1783.6 | 1783.6 | 0.0 | 67.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35375 | 0.35375 | 0.35375 | 0.0 | 0.01 Output | 0.006454 | 0.006454 | 0.006454 | 0.0 | 0.00 Modify | 842.98 | 842.98 | 842.98 | 0.0 | 32.09 Other | | 0.1689 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49237e+06 ave 6.49237e+06 max 6.49237e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492367 Ave neighs/atom = 811.546 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 366.718651079169, Press = -57.5827115671553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -1613029.5 -69947.577 -1621510.8 -70315.365 355.71081 355.71081 47443.388 47443.388 -40483.755 -41020.165 63000 -1613506.1 -69968.246 -1621743 -70325.431 345.45541 345.45541 47416.599 47416.599 19668.187 19928.791 Loop time of 2617.03 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 726.952 hours/ns, 0.382 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1784 | 1784 | 1784 | 0.0 | 68.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.44452 | 0.44452 | 0.44452 | 0.0 | 0.02 Output | 0.0050249 | 0.0050249 | 0.0050249 | 0.0 | 0.00 Modify | 832.47 | 832.47 | 832.47 | 0.0 | 31.81 Other | | 0.1261 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48926e+06 ave 6.48926e+06 max 6.48926e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489261 Ave neighs/atom = 811.158 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 366.46624389364, Press = -55.1473722310814 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -1613506.1 -69968.246 -1621743 -70325.431 345.45541 345.45541 47416.599 47416.599 19668.187 19928.791 64000 -1613297.3 -69959.191 -1621624.3 -70320.287 349.23799 349.23799 47427.445 47427.445 -243.11794 -246.33925 Loop time of 2583.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 717.720 hours/ns, 0.387 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1748.4 | 1748.4 | 1748.4 | 0.0 | 67.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.40962 | 0.40962 | 0.40962 | 0.0 | 0.02 Output | 0.0021081 | 0.0021081 | 0.0021081 | 0.0 | 0.00 Modify | 834.76 | 834.76 | 834.76 | 0.0 | 32.31 Other | | 0.1846 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49248e+06 ave 6.49248e+06 max 6.49248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492476 Ave neighs/atom = 811.559 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 366.166550179711, Press = -79.1765656615777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -1613297.3 -69959.191 -1621624.3 -70320.287 349.23799 349.23799 47427.445 47427.445 -243.11794 -246.33925 65000 -1613160.1 -69953.241 -1621557.6 -70317.391 352.19258 352.19258 47437.971 47437.971 -7505.8784 -7605.3313 Loop time of 2616.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 726.716 hours/ns, 0.382 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1777.2 | 1777.2 | 1777.2 | 0.0 | 67.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39377 | 0.39377 | 0.39377 | 0.0 | 0.02 Output | 0.009486 | 0.009486 | 0.009486 | 0.0 | 0.00 Modify | 838.46 | 838.46 | 838.46 | 0.0 | 32.05 Other | | 0.1454 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4919e+06 ave 6.4919e+06 max 6.4919e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491895 Ave neighs/atom = 811.487 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 365.86268029143, Press = -91.45960880354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -1613160.1 -69953.241 -1621557.6 -70317.391 352.19258 352.19258 47437.971 47437.971 -7505.8784 -7605.3313 66000 -1613280.8 -69958.474 -1621535.9 -70316.45 346.22019 346.22019 47429.651 47429.651 13784.209 13966.85 Loop time of 2600.81 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 722.447 hours/ns, 0.384 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1763.5 | 1763.5 | 1763.5 | 0.0 | 67.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42277 | 0.42277 | 0.42277 | 0.0 | 0.02 Output | 0.016177 | 0.016177 | 0.016177 | 0.0 | 0.00 Modify | 836.67 | 836.67 | 836.67 | 0.0 | 32.17 Other | | 0.1831 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49006e+06 ave 6.49006e+06 max 6.49006e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490064 Ave neighs/atom = 811.258 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 365.651004521865, Press = -91.9039138698607 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -1613280.8 -69958.474 -1621535.9 -70316.45 346.22019 346.22019 47429.651 47429.651 13784.209 13966.85 67000 -1612912.9 -69942.525 -1621400.8 -70310.592 355.98059 355.98059 47428.238 47428.238 -3757.4834 -3807.2701 Loop time of 2644.89 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.692 hours/ns, 0.378 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1802.3 | 1802.3 | 1802.3 | 0.0 | 68.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38565 | 0.38565 | 0.38565 | 0.0 | 0.01 Output | 0.015813 | 0.015813 | 0.015813 | 0.0 | 0.00 Modify | 842.01 | 842.01 | 842.01 | 0.0 | 31.84 Other | | 0.144 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49123e+06 ave 6.49123e+06 max 6.49123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491228 Ave neighs/atom = 811.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 365.383403710381, Press = -90.7288788159437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -1612912.9 -69942.525 -1621400.8 -70310.592 355.98059 355.98059 47428.238 47428.238 -3757.4834 -3807.2701 68000 -1613226.2 -69956.106 -1621584.9 -70318.576 350.5672 350.5672 47427.314 47427.314 172.41098 174.69542 Loop time of 2635.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 732.081 hours/ns, 0.379 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1792.5 | 1792.5 | 1792.5 | 0.0 | 68.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38322 | 0.38322 | 0.38322 | 0.0 | 0.01 Output | 0.0088842 | 0.0088842 | 0.0088842 | 0.0 | 0.00 Modify | 842.44 | 842.44 | 842.44 | 0.0 | 31.97 Other | | 0.1448 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49129e+06 ave 6.49129e+06 max 6.49129e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491287 Ave neighs/atom = 811.411 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 365.187822112552, Press = -99.4677806574141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -1613226.2 -69956.106 -1621584.9 -70318.576 350.5672 350.5672 47427.314 47427.314 172.41098 174.69542 69000 -1613146.3 -69952.642 -1621477.5 -70313.919 349.41373 349.41373 47431.317 47431.317 -1503.2835 -1523.202 Loop time of 2611.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 725.457 hours/ns, 0.383 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1782.2 | 1782.2 | 1782.2 | 0.0 | 68.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42156 | 0.42156 | 0.42156 | 0.0 | 0.02 Output | 0.0045271 | 0.0045271 | 0.0045271 | 0.0 | 0.00 Modify | 828.84 | 828.84 | 828.84 | 0.0 | 31.74 Other | | 0.1366 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49151e+06 ave 6.49151e+06 max 6.49151e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491508 Ave neighs/atom = 811.438 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 364.913828793136, Press = -106.264809007451 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -1613146.3 -69952.642 -1621477.5 -70313.919 349.41373 349.41373 47431.317 47431.317 -1503.2835 -1523.202 70000 -1613173.4 -69953.821 -1621609.4 -70319.639 353.80621 353.80621 47418.083 47418.083 31745.589 32166.218 Loop time of 2634.93 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.925 hours/ns, 0.380 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1792.3 | 1792.3 | 1792.3 | 0.0 | 68.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35099 | 0.35099 | 0.35099 | 0.0 | 0.01 Output | 0.0060561 | 0.0060561 | 0.0060561 | 0.0 | 0.00 Modify | 842.09 | 842.09 | 842.09 | 0.0 | 31.96 Other | | 0.2113 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49051e+06 ave 6.49051e+06 max 6.49051e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490506 Ave neighs/atom = 811.313 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 364.712664168104, Press = -103.430717345571 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -1613173.4 -69953.821 -1621609.4 -70319.639 353.80621 353.80621 47418.083 47418.083 31745.589 32166.218 71000 -1613349.3 -69961.446 -1621675.7 -70322.513 349.21082 349.21082 47427.162 47427.162 519.23844 526.11835 Loop time of 2607.33 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 724.259 hours/ns, 0.384 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1754.5 | 1754.5 | 1754.5 | 0.0 | 67.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38592 | 0.38592 | 0.38592 | 0.0 | 0.01 Output | 0.0018449 | 0.0018449 | 0.0018449 | 0.0 | 0.00 Modify | 852.32 | 852.32 | 852.32 | 0.0 | 32.69 Other | | 0.1423 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49209e+06 ave 6.49209e+06 max 6.49209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492093 Ave neighs/atom = 811.512 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 364.469677862281, Press = -74.4275997366744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -1613349.3 -69961.446 -1621675.7 -70322.513 349.21082 349.21082 47427.162 47427.162 519.23844 526.11835 72000 -1613323.9 -69960.343 -1621661.7 -70321.905 349.68878 349.68878 47435.002 47435.002 2352.9586 2384.1353 Loop time of 2629.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 730.435 hours/ns, 0.380 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1778.6 | 1778.6 | 1778.6 | 0.0 | 67.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37399 | 0.37399 | 0.37399 | 0.0 | 0.01 Output | 0.0011721 | 0.0011721 | 0.0011721 | 0.0 | 0.00 Modify | 850.46 | 850.46 | 850.46 | 0.0 | 32.34 Other | | 0.1769 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49213e+06 ave 6.49213e+06 max 6.49213e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492131 Ave neighs/atom = 811.516 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 364.20855247076, Press = -75.163923045882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -1613323.9 -69960.343 -1621661.7 -70321.905 349.68878 349.68878 47435.002 47435.002 2352.9586 2384.1353 73000 -1613188.7 -69954.484 -1621521.5 -70315.826 349.47723 349.47723 47427.852 47427.852 -6247.3563 -6330.1338 Loop time of 2597.27 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.464 hours/ns, 0.385 timesteps/s 72.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1761.6 | 1761.6 | 1761.6 | 0.0 | 67.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39195 | 0.39195 | 0.39195 | 0.0 | 0.02 Output | 0.004863 | 0.004863 | 0.004863 | 0.0 | 0.00 Modify | 835.15 | 835.15 | 835.15 | 0.0 | 32.15 Other | | 0.1359 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49055e+06 ave 6.49055e+06 max 6.49055e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490552 Ave neighs/atom = 811.319 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 363.970996534958, Press = -74.0212463535449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -1613188.7 -69954.484 -1621521.5 -70315.826 349.47723 349.47723 47427.852 47427.852 -6247.3563 -6330.1338 74000 -1613368.4 -69962.275 -1621585.1 -70318.586 344.61151 344.61151 47432.174 47432.174 16923.35 17147.585 Loop time of 2621.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.082 hours/ns, 0.382 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1774.6 | 1774.6 | 1774.6 | 0.0 | 67.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37288 | 0.37288 | 0.37288 | 0.0 | 0.01 Output | 0.0061631 | 0.0061631 | 0.0061631 | 0.0 | 0.00 Modify | 845.92 | 845.92 | 845.92 | 0.0 | 32.27 Other | | 0.1648 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49163e+06 ave 6.49163e+06 max 6.49163e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491626 Ave neighs/atom = 811.453 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 363.707414793889, Press = -56.4196838409437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -1613368.4 -69962.275 -1621585.1 -70318.586 344.61151 344.61151 47432.174 47432.174 16923.35 17147.585 75000 -1613188.8 -69954.487 -1621545.9 -70316.884 350.49698 350.49698 47416.545 47416.545 14298.153 14487.603 Loop time of 2620.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 728.006 hours/ns, 0.382 timesteps/s 72.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1767.3 | 1767.3 | 1767.3 | 0.0 | 67.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.45139 | 0.45139 | 0.45139 | 0.0 | 0.02 Output | 0.0044429 | 0.0044429 | 0.0044429 | 0.0 | 0.00 Modify | 852.84 | 852.84 | 852.84 | 0.0 | 32.54 Other | | 0.1824 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4912e+06 ave 6.4912e+06 max 6.4912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491197 Ave neighs/atom = 811.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 363.474520436514, Press = -48.6938331315975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -1613188.8 -69954.487 -1621545.9 -70316.884 350.49698 350.49698 47416.545 47416.545 14298.153 14487.603 76000 -1613154.4 -69952.995 -1621594.6 -70318.996 353.98216 353.98216 47432.411 47432.411 -7940.897 -8046.1139 Loop time of 2649.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 736.043 hours/ns, 0.377 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1799 | 1799 | 1799 | 0.0 | 67.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38607 | 0.38607 | 0.38607 | 0.0 | 0.01 Output | 0.005722 | 0.005722 | 0.005722 | 0.0 | 0.00 Modify | 850.19 | 850.19 | 850.19 | 0.0 | 32.09 Other | | 0.139 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49271e+06 ave 6.49271e+06 max 6.49271e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492706 Ave neighs/atom = 811.588 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 363.282223036387, Press = -50.6041978487978 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -1613154.4 -69952.995 -1621594.6 -70318.996 353.98216 353.98216 47432.411 47432.411 -7940.897 -8046.1139 77000 -1612817.6 -69938.391 -1621428.9 -70311.813 361.1595 361.1595 47430.743 47430.743 5368.0306 5439.157 Loop time of 2643.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.430 hours/ns, 0.378 timesteps/s 72.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1782.6 | 1782.6 | 1782.6 | 0.0 | 67.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39473 | 0.39473 | 0.39473 | 0.0 | 0.01 Output | 0.013431 | 0.013431 | 0.013431 | 0.0 | 0.00 Modify | 860.78 | 860.78 | 860.78 | 0.0 | 32.56 Other | | 0.1305 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49083e+06 ave 6.49083e+06 max 6.49083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490826 Ave neighs/atom = 811.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 363.109718014265, Press = -59.4125969446822 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -1612817.6 -69938.391 -1621428.9 -70311.813 361.1595 361.1595 47430.743 47430.743 5368.0306 5439.157 78000 -1613039.1 -69947.993 -1621516.8 -70315.621 355.55628 355.55628 47428.108 47428.108 -10070.117 -10203.546 Loop time of 2635.46 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 732.073 hours/ns, 0.379 timesteps/s 72.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1779.5 | 1779.5 | 1779.5 | 0.0 | 67.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34947 | 0.34947 | 0.34947 | 0.0 | 0.01 Output | 0.005152 | 0.005152 | 0.005152 | 0.0 | 0.00 Modify | 855.45 | 855.45 | 855.45 | 0.0 | 32.46 Other | | 0.1356 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490943 Ave neighs/atom = 811.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 362.932523384435, Press = -42.5251578913606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -1613039.1 -69947.993 -1621516.8 -70315.621 355.55628 355.55628 47428.108 47428.108 -10070.117 -10203.546 79000 -1613246 -69956.967 -1621619.3 -70320.069 351.17921 351.17921 47434.721 47434.721 -14549.593 -14742.375 Loop time of 2672.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 742.452 hours/ns, 0.374 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1815.5 | 1815.5 | 1815.5 | 0.0 | 67.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42696 | 0.42696 | 0.42696 | 0.0 | 0.02 Output | 0.0051801 | 0.0051801 | 0.0051801 | 0.0 | 0.00 Modify | 856.79 | 856.79 | 856.79 | 0.0 | 32.06 Other | | 0.1192 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49181e+06 ave 6.49181e+06 max 6.49181e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491807 Ave neighs/atom = 811.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 362.750736225597, Press = -49.2230985630518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -1613246 -69956.967 -1621619.3 -70320.069 351.17921 351.17921 47434.721 47434.721 -14549.593 -14742.375 80000 -1613315.9 -69959.997 -1621770.1 -70326.607 354.57167 354.57167 47433.431 47433.431 -11358.551 -11509.052 Loop time of 2660.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 738.978 hours/ns, 0.376 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1795 | 1795 | 1795 | 0.0 | 67.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35933 | 0.35933 | 0.35933 | 0.0 | 0.01 Output | 0.004988 | 0.004988 | 0.004988 | 0.0 | 0.00 Modify | 864.87 | 864.87 | 864.87 | 0.0 | 32.51 Other | | 0.1217 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49054e+06 ave 6.49054e+06 max 6.49054e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490539 Ave neighs/atom = 811.317 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 362.59612083534, Press = -46.4035263124663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -1613315.9 -69959.997 -1621770.1 -70326.607 354.57167 354.57167 47433.431 47433.431 -11358.551 -11509.052 81000 -1613293.2 -69959.015 -1621608.2 -70319.586 348.7311 348.7311 47408.124 47408.124 47215.497 47841.103 Loop time of 2648.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.666 hours/ns, 0.378 timesteps/s 72.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1794.9 | 1794.9 | 1794.9 | 0.0 | 67.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3816 | 0.3816 | 0.3816 | 0.0 | 0.01 Output | 0.012452 | 0.012452 | 0.012452 | 0.0 | 0.00 Modify | 852.97 | 852.97 | 852.97 | 0.0 | 32.21 Other | | 0.1025 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49108e+06 ave 6.49108e+06 max 6.49108e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491080 Ave neighs/atom = 811.385 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 362.392340397606, Press = -45.2147639853474 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -1613293.2 -69959.015 -1621608.2 -70319.586 348.7311 348.7311 47408.124 47408.124 47215.497 47841.103 82000 -1613035 -69947.817 -1621525.3 -70315.992 356.08496 356.08496 47435.182 47435.182 -2656.1702 -2691.3644 Loop time of 2691.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 747.620 hours/ns, 0.372 timesteps/s 70.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1812.7 | 1812.7 | 1812.7 | 0.0 | 67.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39122 | 0.39122 | 0.39122 | 0.0 | 0.01 Output | 0.020797 | 0.020797 | 0.020797 | 0.0 | 0.00 Modify | 878.17 | 878.17 | 878.17 | 0.0 | 32.63 Other | | 0.1196 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49301e+06 ave 6.49301e+06 max 6.49301e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493009 Ave neighs/atom = 811.626 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 362.234751668924, Press = -38.8353199809732 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -1613035 -69947.817 -1621525.3 -70315.992 356.08496 356.08496 47435.182 47435.182 -2656.1702 -2691.3644 83000 -1613659.7 -69974.906 -1621858.4 -70330.435 343.85481 343.85481 47424.484 47424.484 -3129.2018 -3170.6637 Loop time of 2761.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 767.021 hours/ns, 0.362 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1862.8 | 1862.8 | 1862.8 | 0.0 | 67.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42125 | 0.42125 | 0.42125 | 0.0 | 0.02 Output | 0.0075901 | 0.0075901 | 0.0075901 | 0.0 | 0.00 Modify | 897.86 | 897.86 | 897.86 | 0.0 | 32.52 Other | | 0.1508 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4903e+06 ave 6.4903e+06 max 6.4903e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490301 Ave neighs/atom = 811.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 362.037524120318, Press = -35.2575290733879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -1613659.7 -69974.906 -1621858.4 -70330.435 343.85481 343.85481 47424.484 47424.484 -3129.2018 -3170.6637 84000 -1612961.4 -69944.626 -1621423.2 -70311.563 354.8878 354.8878 47425.595 47425.595 -5963.0999 -6042.111 Loop time of 2750.91 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 764.142 hours/ns, 0.364 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1849.3 | 1849.3 | 1849.3 | 0.0 | 67.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42832 | 0.42832 | 0.42832 | 0.0 | 0.02 Output | 0.0050189 | 0.0050189 | 0.0050189 | 0.0 | 0.00 Modify | 901.1 | 901.1 | 901.1 | 0.0 | 32.76 Other | | 0.0895 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49102e+06 ave 6.49102e+06 max 6.49102e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491025 Ave neighs/atom = 811.378 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 361.845202298974, Press = -45.2587577583169 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -1612961.4 -69944.626 -1621423.2 -70311.563 354.8878 354.8878 47425.595 47425.595 -5963.0999 -6042.111 85000 -1613340.7 -69961.073 -1621569.8 -70317.921 345.13055 345.13055 47414.32 47414.32 6237.6364 6320.2851 Loop time of 2802.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 778.512 hours/ns, 0.357 timesteps/s 68.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1886.3 | 1886.3 | 1886.3 | 0.0 | 67.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34068 | 0.34068 | 0.34068 | 0.0 | 0.01 Output | 0.010286 | 0.010286 | 0.010286 | 0.0 | 0.00 Modify | 915.82 | 915.82 | 915.82 | 0.0 | 32.68 Other | | 0.1262 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49126e+06 ave 6.49126e+06 max 6.49126e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491260 Ave neighs/atom = 811.408 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 361.682459066234, Press = -46.6545312909666 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -1613340.7 -69961.073 -1621569.8 -70317.921 345.13055 345.13055 47414.32 47414.32 6237.6364 6320.2851 86000 -1613340.3 -69961.057 -1621632.6 -70320.642 347.7775 347.7775 47425.555 47425.555 15762.934 15971.793 Loop time of 2779.32 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 772.034 hours/ns, 0.360 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1861.9 | 1861.9 | 1861.9 | 0.0 | 66.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35741 | 0.35741 | 0.35741 | 0.0 | 0.01 Output | 0.003494 | 0.003494 | 0.003494 | 0.0 | 0.00 Modify | 916.89 | 916.89 | 916.89 | 0.0 | 32.99 Other | | 0.1629 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49326e+06 ave 6.49326e+06 max 6.49326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493264 Ave neighs/atom = 811.658 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 361.521640951587, Press = -50.2163766959698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 86000 -1613340.3 -69961.057 -1621632.6 -70320.642 347.7775 347.7775 47425.555 47425.555 15762.934 15971.793 87000 -1613219.6 -69955.823 -1621436.9 -70312.158 344.63395 344.63395 47417.76 47417.76 26760.201 27114.774 Loop time of 2790.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 775.232 hours/ns, 0.358 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1874 | 1874 | 1874 | 0.0 | 67.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39513 | 0.39513 | 0.39513 | 0.0 | 0.01 Output | 0.0043142 | 0.0043142 | 0.0043142 | 0.0 | 0.00 Modify | 916.34 | 916.34 | 916.34 | 0.0 | 32.83 Other | | 0.1406 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49208e+06 ave 6.49208e+06 max 6.49208e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492079 Ave neighs/atom = 811.51 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 361.334127714158, Press = -47.5744347943264 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 87000 -1613219.6 -69955.823 -1621436.9 -70312.158 344.63395 344.63395 47417.76 47417.76 26760.201 27114.774 88000 -1612969.5 -69944.976 -1621519.3 -70315.73 358.57933 358.57933 47420.597 47420.597 5155.3595 5223.668 Loop time of 2820.71 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 783.530 hours/ns, 0.355 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1898.7 | 1898.7 | 1898.7 | 0.0 | 67.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.42721 | 0.42721 | 0.42721 | 0.0 | 0.02 Output | 0.0046248 | 0.0046248 | 0.0046248 | 0.0 | 0.00 Modify | 921.34 | 921.34 | 921.34 | 0.0 | 32.66 Other | | 0.1939 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49277e+06 ave 6.49277e+06 max 6.49277e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492770 Ave neighs/atom = 811.596 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 361.189431841654, Press = -47.1347199390005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 88000 -1612969.5 -69944.976 -1621519.3 -70315.73 358.57933 358.57933 47420.597 47420.597 5155.3595 5223.668 89000 -1613582.7 -69971.566 -1621851.8 -70330.149 346.8074 346.8074 47418.987 47418.987 7189.2323 7284.4896 Loop time of 2826.86 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 785.239 hours/ns, 0.354 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1902.3 | 1902.3 | 1902.3 | 0.0 | 67.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.38323 | 0.38323 | 0.38323 | 0.0 | 0.01 Output | 0.00407 | 0.00407 | 0.00407 | 0.0 | 0.00 Modify | 923.96 | 923.96 | 923.96 | 0.0 | 32.69 Other | | 0.2392 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49228e+06 ave 6.49228e+06 max 6.49228e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492278 Ave neighs/atom = 811.535 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 361.013171786724, Press = -42.977635460763 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 89000 -1613582.7 -69971.566 -1621851.8 -70330.149 346.8074 346.8074 47418.987 47418.987 7189.2323 7284.4896 90000 -1613561.3 -69970.64 -1621675 -70322.484 340.29018 340.29018 47425.094 47425.094 -21049.466 -21328.371 Loop time of 2827.56 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 785.432 hours/ns, 0.354 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1889.1 | 1889.1 | 1889.1 | 0.0 | 66.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.39959 | 0.39959 | 0.39959 | 0.0 | 0.01 Output | 0.014802 | 0.014802 | 0.014802 | 0.0 | 0.00 Modify | 937.93 | 937.93 | 937.93 | 0.0 | 33.17 Other | | 0.1412 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49217e+06 ave 6.49217e+06 max 6.49217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492170 Ave neighs/atom = 811.521 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 360.834043524432, Press = -45.8123019578073 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 90000 -1613561.3 -69970.64 -1621675 -70322.484 340.29018 340.29018 47425.094 47425.094 -21049.466 -21328.371 91000 -1613509.4 -69968.389 -1621714.1 -70324.177 344.10518 344.10518 47430.926 47430.926 -6365.981 -6450.3303 Loop time of 2827.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.031 ns/day, 785.528 hours/ns, 0.354 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1905.8 | 1905.8 | 1905.8 | 0.0 | 67.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.36423 | 0.36423 | 0.36423 | 0.0 | 0.01 Output | 0.0045719 | 0.0045719 | 0.0045719 | 0.0 | 0.00 Modify | 921.54 | 921.54 | 921.54 | 0.0 | 32.59 Other | | 0.1953 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49224e+06 ave 6.49224e+06 max 6.49224e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492240 Ave neighs/atom = 811.53 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 360.670037434063, Press = -38.3204797177006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 91000 -1613509.4 -69968.389 -1621714.1 -70324.177 344.10518 344.10518 47430.926 47430.926 -6365.981 -6450.3303 92000 -1613383 -69962.91 -1621703.7 -70323.727 348.96883 348.96883 47419.19 47419.19 9716.3973 9845.1396 Loop time of 2721.28 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 755.911 hours/ns, 0.367 timesteps/s 72.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1816.7 | 1816.7 | 1816.7 | 0.0 | 66.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37551 | 0.37551 | 0.37551 | 0.0 | 0.01 Output | 0.004364 | 0.004364 | 0.004364 | 0.0 | 0.00 Modify | 904.07 | 904.07 | 904.07 | 0.0 | 33.22 Other | | 0.1446 | | | 0.01 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49096e+06 ave 6.49096e+06 max 6.49096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490963 Ave neighs/atom = 811.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 360.513641513223, Press = -39.4722947988126 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 92000 -1613383 -69962.91 -1621703.7 -70323.727 348.96883 348.96883 47419.19 47419.19 9716.3973 9845.1396 93000 -1613115.4 -69951.304 -1621494.9 -70314.674 351.43815 351.43815 47423.617 47423.617 2780.3276 2817.1669 Loop time of 2320.24 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 644.510 hours/ns, 0.431 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1523.4 | 1523.4 | 1523.4 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34778 | 0.34778 | 0.34778 | 0.0 | 0.01 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 796.37 | 796.37 | 796.37 | 0.0 | 34.32 Other | | 0.09067 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49299e+06 ave 6.49299e+06 max 6.49299e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492993 Ave neighs/atom = 811.624 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 360.342593353654, Press = -44.7766482735493 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 93000 -1613115.4 -69951.304 -1621494.9 -70314.674 351.43815 351.43815 47423.617 47423.617 2780.3276 2817.1669 94000 -1613282.9 -69958.565 -1621602.4 -70319.335 348.92346 348.92346 47416.593 47416.593 1571.8671 1592.6944 Loop time of 2348.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 652.308 hours/ns, 0.426 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1542.3 | 1542.3 | 1542.3 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31876 | 0.31876 | 0.31876 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 805.62 | 805.62 | 805.62 | 0.0 | 34.31 Other | | 0.06532 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49168e+06 ave 6.49168e+06 max 6.49168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491679 Ave neighs/atom = 811.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 360.1945452556, Press = -36.744245320431 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 94000 -1613282.9 -69958.565 -1621602.4 -70319.335 348.92346 348.92346 47416.593 47416.593 1571.8671 1592.6944 95000 -1613556.1 -69970.415 -1621773.8 -70326.767 344.65018 344.65018 47425.923 47425.923 1651.223 1673.1017 Loop time of 2367.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 657.663 hours/ns, 0.422 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1552 | 1552 | 1552 | 0.0 | 65.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2799 | 0.2799 | 0.2799 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 815.21 | 815.21 | 815.21 | 0.0 | 34.43 Other | | 0.07848 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49326e+06 ave 6.49326e+06 max 6.49326e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493256 Ave neighs/atom = 811.657 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 360.085535479641, Press = -28.934150758815 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 95000 -1613556.1 -69970.415 -1621773.8 -70326.767 344.65018 344.65018 47425.923 47425.923 1651.223 1673.1017 96000 -1613236.4 -69956.552 -1621642.9 -70321.091 352.56875 352.56875 47432.711 47432.711 -21704.486 -21992.07 Loop time of 2368.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 657.783 hours/ns, 0.422 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1554.5 | 1554.5 | 1554.5 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31689 | 0.31689 | 0.31689 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 813.16 | 813.16 | 813.16 | 0.0 | 34.34 Other | | 0.07747 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49139e+06 ave 6.49139e+06 max 6.49139e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491393 Ave neighs/atom = 811.424 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.946146712642, Press = -24.2757152141384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 96000 -1613236.4 -69956.552 -1621642.9 -70321.091 352.56875 352.56875 47432.711 47432.711 -21704.486 -21992.07 97000 -1613819.7 -69981.847 -1621934.4 -70333.732 340.33053 340.33053 47424.266 47424.266 -11328.227 -11478.326 Loop time of 2375.36 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.822 hours/ns, 0.421 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.7 | 1559.7 | 1559.7 | 0.0 | 65.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32447 | 0.32447 | 0.32447 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 815.23 | 815.23 | 815.23 | 0.0 | 34.32 Other | | 0.09579 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49105e+06 ave 6.49105e+06 max 6.49105e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491054 Ave neighs/atom = 811.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.799535115349, Press = -19.4587039934047 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 97000 -1613819.7 -69981.847 -1621934.4 -70333.732 340.33053 340.33053 47424.266 47424.266 -11328.227 -11478.326 98000 -1613599.6 -69972.301 -1621885.1 -70331.592 347.49258 347.49258 47430.897 47430.897 -23969.364 -24286.958 Loop time of 2372.94 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 659.151 hours/ns, 0.421 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.7 | 1559.7 | 1559.7 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3577 | 0.3577 | 0.3577 | 0.0 | 0.02 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 812.76 | 812.76 | 812.76 | 0.0 | 34.25 Other | | 0.09114 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49202e+06 ave 6.49202e+06 max 6.49202e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492021 Ave neighs/atom = 811.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.665488237365, Press = -17.1102445219695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 98000 -1613599.6 -69972.301 -1621885.1 -70331.592 347.49258 347.49258 47430.897 47430.897 -23969.364 -24286.958 99000 -1613051.8 -69948.548 -1621368 -70309.17 348.78051 348.78051 47438.774 47438.774 -40123.582 -40655.219 Loop time of 2380.55 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 661.264 hours/ns, 0.420 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1559.7 | 1559.7 | 1559.7 | 0.0 | 65.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.28012 | 0.28012 | 0.28012 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 820.43 | 820.43 | 820.43 | 0.0 | 34.46 Other | | 0.09606 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49123e+06 ave 6.49123e+06 max 6.49123e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491230 Ave neighs/atom = 811.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.530173115543, Press = -24.2593498623834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 99000 -1613051.8 -69948.548 -1621368 -70309.17 348.78051 348.78051 47438.774 47438.774 -40123.582 -40655.219 100000 -1613032 -69947.689 -1621525.9 -70316.017 356.23322 356.23322 47429.62 47429.62 20604.521 20877.531 Loop time of 2357.75 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 654.930 hours/ns, 0.424 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1551.4 | 1551.4 | 1551.4 | 0.0 | 65.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31863 | 0.31863 | 0.31863 | 0.0 | 0.01 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 805.94 | 805.94 | 805.94 | 0.0 | 34.18 Other | | 0.08867 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48983e+06 ave 6.48983e+06 max 6.48983e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489834 Ave neighs/atom = 811.229 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.438789246763, Press = -22.4868456992083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 100000 -1613032 -69947.689 -1621525.9 -70316.017 356.23322 356.23322 47429.62 47429.62 20604.521 20877.531 101000 -1613686 -69976.047 -1621726.2 -70324.703 337.20744 337.20744 47448.011 47448.011 -15494.676 -15699.981 Loop time of 2382.1 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 661.694 hours/ns, 0.420 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1566.9 | 1566.9 | 1566.9 | 0.0 | 65.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27611 | 0.27611 | 0.27611 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 814.8 | 814.8 | 814.8 | 0.0 | 34.21 Other | | 0.07762 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49113e+06 ave 6.49113e+06 max 6.49113e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491130 Ave neighs/atom = 811.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.311772938456, Press = -16.1800685605354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 101000 -1613686 -69976.047 -1621726.2 -70324.703 337.20744 337.20744 47448.011 47448.011 -15494.676 -15699.981 102000 -1613384.6 -69962.979 -1621534.8 -70316.404 341.81941 341.81941 47431.795 47431.795 11475.449 11627.498 Loop time of 2399.87 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 666.630 hours/ns, 0.417 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1581.4 | 1581.4 | 1581.4 | 0.0 | 65.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31759 | 0.31759 | 0.31759 | 0.0 | 0.01 Output | 5.6028e-05 | 5.6028e-05 | 5.6028e-05 | 0.0 | 0.00 Modify | 818.13 | 818.13 | 818.13 | 0.0 | 34.09 Other | | 0.06522 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4886e+06 ave 6.4886e+06 max 6.4886e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6488602 Ave neighs/atom = 811.075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.189613739142, Press = -25.7056808127245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 102000 -1613384.6 -69962.979 -1621534.8 -70316.404 341.81941 341.81941 47431.795 47431.795 11475.449 11627.498 103000 -1613515 -69968.634 -1621754.1 -70325.914 345.54808 345.54808 47434.957 47434.957 -18769.166 -19017.858 Loop time of 2379.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 660.883 hours/ns, 0.420 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1563 | 1563 | 1563 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27306 | 0.27306 | 0.27306 | 0.0 | 0.01 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 815.79 | 815.79 | 815.79 | 0.0 | 34.29 Other | | 0.07848 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49106e+06 ave 6.49106e+06 max 6.49106e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491056 Ave neighs/atom = 811.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 359.069557110483, Press = -22.4856011330358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 103000 -1613515 -69968.634 -1621754.1 -70325.914 345.54808 345.54808 47434.957 47434.957 -18769.166 -19017.858 104000 -1613596.7 -69972.177 -1621726.6 -70324.719 340.96611 340.96611 47428.099 47428.099 2110.3933 2138.356 Loop time of 2451.39 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.941 hours/ns, 0.408 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1607.5 | 1607.5 | 1607.5 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33214 | 0.33214 | 0.33214 | 0.0 | 0.01 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 843.49 | 843.49 | 843.49 | 0.0 | 34.41 Other | | 0.06538 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49043e+06 ave 6.49043e+06 max 6.49043e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490428 Ave neighs/atom = 811.303 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.953911932513, Press = -17.6948528670906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 104000 -1613596.7 -69972.177 -1621726.6 -70324.719 340.96611 340.96611 47428.099 47428.099 2110.3933 2138.356 105000 -1613354.6 -69961.677 -1621563.5 -70317.646 344.28036 344.28036 47420.712 47420.712 12551.999 12718.313 Loop time of 2445.23 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 679.230 hours/ns, 0.409 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1606.4 | 1606.4 | 1606.4 | 0.0 | 65.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29067 | 0.29067 | 0.29067 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 838.46 | 838.46 | 838.46 | 0.0 | 34.29 Other | | 0.07859 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49082e+06 ave 6.49082e+06 max 6.49082e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490823 Ave neighs/atom = 811.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.811980428368, Press = -22.3123159462562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 105000 -1613354.6 -69961.677 -1621563.5 -70317.646 344.28036 344.28036 47420.712 47420.712 12551.999 12718.313 106000 -1613462.5 -69966.358 -1621697.2 -70323.444 345.36088 345.36088 47417.284 47417.284 35201.575 35667.996 Loop time of 2431.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 675.318 hours/ns, 0.411 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1595.6 | 1595.6 | 1595.6 | 0.0 | 65.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29145 | 0.29145 | 0.29145 | 0.0 | 0.01 Output | 7.4148e-05 | 7.4148e-05 | 7.4148e-05 | 0.0 | 0.00 Modify | 835.13 | 835.13 | 835.13 | 0.0 | 34.35 Other | | 0.091 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49218e+06 ave 6.49218e+06 max 6.49218e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492183 Ave neighs/atom = 811.523 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.693149381838, Press = -28.1046192440827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 106000 -1613462.5 -69966.358 -1621697.2 -70323.444 345.36088 345.36088 47417.284 47417.284 35201.575 35667.996 107000 -1613439.1 -69965.341 -1621637.4 -70320.854 343.83961 343.83961 47439.695 47439.695 -13337.824 -13514.551 Loop time of 2437.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 677.017 hours/ns, 0.410 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1601.9 | 1601.9 | 1601.9 | 0.0 | 65.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32968 | 0.32968 | 0.32968 | 0.0 | 0.01 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 834.91 | 834.91 | 834.91 | 0.0 | 34.26 Other | | 0.09103 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49209e+06 ave 6.49209e+06 max 6.49209e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492087 Ave neighs/atom = 811.511 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.582751418432, Press = -35.0269525239701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 107000 -1613439.1 -69965.341 -1621637.4 -70320.854 343.83961 343.83961 47439.695 47439.695 -13337.824 -13514.551 108000 -1613503.7 -69968.142 -1621773.8 -70326.769 346.85038 346.85038 47429.636 47429.636 -9640.6569 -9768.3956 Loop time of 2465.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 684.843 hours/ns, 0.406 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1616.6 | 1616.6 | 1616.6 | 0.0 | 65.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30054 | 0.30054 | 0.30054 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 848.43 | 848.43 | 848.43 | 0.0 | 34.41 Other | | 0.09172 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49e+06 ave 6.49e+06 max 6.49e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490005 Ave neighs/atom = 811.251 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.439802973455, Press = -37.4763041771791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 108000 -1613503.7 -69968.142 -1621773.8 -70326.769 346.85038 346.85038 47429.636 47429.636 -9640.6568 -9768.3956 109000 -1613651.1 -69974.534 -1621763.7 -70326.331 340.2445 340.2445 47423.274 47423.274 8121.4237 8229.0326 Loop time of 2434.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 676.381 hours/ns, 0.411 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1593.2 | 1593.2 | 1593.2 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33729 | 0.33729 | 0.33729 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 841.4 | 841.4 | 841.4 | 0.0 | 34.55 Other | | 0.06554 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4907e+06 ave 6.4907e+06 max 6.4907e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490698 Ave neighs/atom = 811.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.306581317634, Press = -44.3073330480928 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 109000 -1613651.1 -69974.534 -1621763.7 -70326.331 340.2445 340.2445 47423.274 47423.274 8121.4237 8229.0326 110000 -1613579.2 -69971.417 -1621799.8 -70327.895 344.77222 344.77222 47420.669 47420.669 -2567.7397 -2601.7623 Loop time of 2449.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 680.361 hours/ns, 0.408 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1608.6 | 1608.6 | 1608.6 | 0.0 | 65.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31907 | 0.31907 | 0.31907 | 0.0 | 0.01 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 840.32 | 840.32 | 840.32 | 0.0 | 34.31 Other | | 0.07168 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49168e+06 ave 6.49168e+06 max 6.49168e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491682 Ave neighs/atom = 811.46 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.172823158717, Press = -47.3932715094697 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 110000 -1613579.2 -69971.417 -1621799.8 -70327.895 344.77222 344.77222 47420.669 47420.669 -2567.7397 -2601.7623 111000 -1613533.7 -69969.444 -1621890.7 -70331.835 350.49148 350.49148 47424.476 47424.476 15469.762 15674.736 Loop time of 2483.05 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.736 hours/ns, 0.403 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1631.1 | 1631.1 | 1631.1 | 0.0 | 65.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32316 | 0.32316 | 0.32316 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 851.5 | 851.5 | 851.5 | 0.0 | 34.29 Other | | 0.07961 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49226e+06 ave 6.49226e+06 max 6.49226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492260 Ave neighs/atom = 811.533 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 358.048530375248, Press = -35.6475681197552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 111000 -1613533.7 -69969.444 -1621890.7 -70331.835 350.49148 350.49148 47424.476 47424.476 15469.762 15674.736 112000 -1613629.4 -69973.592 -1621808.1 -70328.256 343.01797 343.01797 47430.332 47430.332 -27269.796 -27631.121 Loop time of 2464 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 684.445 hours/ns, 0.406 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1614.1 | 1614.1 | 1614.1 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34289 | 0.34289 | 0.34289 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 849.47 | 849.47 | 849.47 | 0.0 | 34.48 Other | | 0.06542 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49216e+06 ave 6.49216e+06 max 6.49216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492159 Ave neighs/atom = 811.52 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.920233127261, Press = -30.8228278895706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 112000 -1613629.4 -69973.592 -1621808.1 -70328.256 343.01797 343.01797 47430.332 47430.332 -27269.796 -27631.121 113000 -1613156.5 -69953.087 -1621366.8 -70309.12 344.34217 344.34217 47416.684 47416.684 17821.967 18058.108 Loop time of 2481.4 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 689.277 hours/ns, 0.403 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1629 | 1629 | 1629 | 0.0 | 65.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30591 | 0.30591 | 0.30591 | 0.0 | 0.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 852.01 | 852.01 | 852.01 | 0.0 | 34.34 Other | | 0.06589 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49128e+06 ave 6.49128e+06 max 6.49128e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491281 Ave neighs/atom = 811.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.800972737515, Press = -25.3280573141176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 113000 -1613156.5 -69953.087 -1621366.8 -70309.12 344.34217 344.34217 47416.684 47416.684 17821.967 18058.108 114000 -1613790.5 -69980.579 -1621955.6 -70334.651 342.44565 342.44565 47429.879 47429.879 -12133.444 -12294.212 Loop time of 2470.26 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 686.183 hours/ns, 0.405 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1616.2 | 1616.2 | 1616.2 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30946 | 0.30946 | 0.30946 | 0.0 | 0.01 Output | 7.0095e-05 | 7.0095e-05 | 7.0095e-05 | 0.0 | 0.00 Modify | 853.62 | 853.62 | 853.62 | 0.0 | 34.56 Other | | 0.08784 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49281e+06 ave 6.49281e+06 max 6.49281e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492812 Ave neighs/atom = 811.601 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.722866298283, Press = -29.2158976467604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 114000 -1613790.5 -69980.579 -1621955.6 -70334.651 342.44565 342.44565 47429.879 47429.879 -12133.444 -12294.212 115000 -1613507.4 -69968.301 -1621775.7 -70326.85 346.77503 346.77503 47429.007 47429.007 -13129.825 -13303.796 Loop time of 2492.48 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 692.355 hours/ns, 0.401 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1633.2 | 1633.2 | 1633.2 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3122 | 0.3122 | 0.3122 | 0.0 | 0.01 Output | 4.3154e-05 | 4.3154e-05 | 4.3154e-05 | 0.0 | 0.00 Modify | 858.88 | 858.88 | 858.88 | 0.0 | 34.46 Other | | 0.07875 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49118e+06 ave 6.49118e+06 max 6.49118e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491183 Ave neighs/atom = 811.398 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.595154853016, Press = -16.3783073833439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 115000 -1613507.4 -69968.301 -1621775.7 -70326.85 346.77503 346.77503 47429.007 47429.007 -13129.825 -13303.796 116000 -1613422.2 -69964.606 -1621653.3 -70321.542 345.21526 345.21526 47427.261 47427.261 7969.9909 8075.5933 Loop time of 2461.98 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 683.884 hours/ns, 0.406 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1614.2 | 1614.2 | 1614.2 | 0.0 | 65.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31841 | 0.31841 | 0.31841 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 847.44 | 847.44 | 847.44 | 0.0 | 34.42 Other | | 0.0662 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49104e+06 ave 6.49104e+06 max 6.49104e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491038 Ave neighs/atom = 811.38 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.471503074385, Press = -13.9657806762625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 116000 -1613422.2 -69964.606 -1621653.3 -70321.542 345.21526 345.21526 47427.261 47427.261 7969.9909 8075.5933 117000 -1613393.8 -69963.376 -1621461.9 -70313.243 338.37812 338.37812 47436.98 47436.98 -18497.294 -18742.383 Loop time of 2505.97 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 696.103 hours/ns, 0.399 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1639.9 | 1639.9 | 1639.9 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27051 | 0.27051 | 0.27051 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 865.73 | 865.73 | 865.73 | 0.0 | 34.55 Other | | 0.103 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49158e+06 ave 6.49158e+06 max 6.49158e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491584 Ave neighs/atom = 811.448 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.372870999451, Press = -17.1090238507153 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 117000 -1613393.8 -69963.376 -1621461.9 -70313.243 338.37812 338.37812 47436.98 47436.98 -18497.294 -18742.383 118000 -1613924 -69986.369 -1622011.8 -70337.086 339.20046 339.20046 47436.907 47436.907 -7688.4151 -7790.2866 Loop time of 2517.5 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 699.305 hours/ns, 0.397 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1648.5 | 1648.5 | 1648.5 | 0.0 | 65.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31434 | 0.31434 | 0.31434 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 868.58 | 868.58 | 868.58 | 0.0 | 34.50 Other | | 0.1053 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49046e+06 ave 6.49046e+06 max 6.49046e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490457 Ave neighs/atom = 811.307 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.245708322705, Press = -8.53197368640889 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 118000 -1613924 -69986.369 -1622011.8 -70337.086 339.20046 339.20046 47436.907 47436.907 -7688.4151 -7790.2866 119000 -1613007.8 -69946.637 -1621594.3 -70318.982 360.11818 360.11818 47427.725 47427.725 14992.361 15191.01 Loop time of 2501.9 on 1 procs for 1000 steps with 8000 atoms Performance: 0.035 ns/day, 694.973 hours/ns, 0.400 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1639 | 1639 | 1639 | 0.0 | 65.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33119 | 0.33119 | 0.33119 | 0.0 | 0.01 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 862.53 | 862.53 | 862.53 | 0.0 | 34.47 Other | | 0.06903 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48985e+06 ave 6.48985e+06 max 6.48985e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489852 Ave neighs/atom = 811.231 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.153705607334, Press = -5.76836191569523 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 119000 -1613007.8 -69946.637 -1621594.3 -70318.982 360.11818 360.11818 47427.725 47427.725 14992.361 15191.01 120000 -1613779.9 -69980.118 -1621971.5 -70335.339 343.556 343.556 47431.666 47431.666 17076.953 17303.222 Loop time of 2524.73 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 701.313 hours/ns, 0.396 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1657.1 | 1657.1 | 1657.1 | 0.0 | 65.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29039 | 0.29039 | 0.29039 | 0.0 | 0.01 Output | 5.579e-05 | 5.579e-05 | 5.579e-05 | 0.0 | 0.00 Modify | 867.24 | 867.24 | 867.24 | 0.0 | 34.35 Other | | 0.09374 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49134e+06 ave 6.49134e+06 max 6.49134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491343 Ave neighs/atom = 811.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 357.063710412803, Press = -8.32841532244383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 120000 -1613779.9 -69980.118 -1621971.5 -70335.339 343.556 343.556 47431.666 47431.666 17076.953 17303.222 121000 -1613206.4 -69955.249 -1621615.3 -70319.896 352.67328 352.67328 47437.41 47437.41 -5926.1565 -6004.678 Loop time of 2571.3 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 714.251 hours/ns, 0.389 timesteps/s 82.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1685 | 1685 | 1685 | 0.0 | 65.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35221 | 0.35221 | 0.35221 | 0.0 | 0.01 Output | 4.4823e-05 | 4.4823e-05 | 4.4823e-05 | 0.0 | 0.00 Modify | 885.87 | 885.87 | 885.87 | 0.0 | 34.45 Other | | 0.08314 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49028e+06 ave 6.49028e+06 max 6.49028e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490278 Ave neighs/atom = 811.285 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.959637518806, Press = -3.31818992673681 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 121000 -1613206.4 -69955.249 -1621615.3 -70319.896 352.67328 352.67328 47437.41 47437.41 -5926.1565 -6004.678 122000 -1613427 -69964.817 -1621728.4 -70324.799 348.16128 348.16128 47433.041 47433.041 12487.742 12653.204 Loop time of 2537.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 704.917 hours/ns, 0.394 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1660.4 | 1660.4 | 1660.4 | 0.0 | 65.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30947 | 0.30947 | 0.30947 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 876.97 | 876.97 | 876.97 | 0.0 | 34.56 Other | | 0.06875 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49037e+06 ave 6.49037e+06 max 6.49037e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490368 Ave neighs/atom = 811.296 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.88629964942, Press = -6.04558477906244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 122000 -1613427 -69964.817 -1621728.4 -70324.799 348.16128 348.16128 47433.041 47433.041 12487.742 12653.204 123000 -1613309.8 -69959.732 -1621634.3 -70320.718 349.13226 349.13226 47433.247 47433.247 1801.2806 1825.1475 Loop time of 2573.42 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 714.839 hours/ns, 0.389 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1688 | 1688 | 1688 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32925 | 0.32925 | 0.32925 | 0.0 | 0.01 Output | 5.4121e-05 | 5.4121e-05 | 5.4121e-05 | 0.0 | 0.00 Modify | 884.99 | 884.99 | 884.99 | 0.0 | 34.39 Other | | 0.06685 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49031e+06 ave 6.49031e+06 max 6.49031e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490308 Ave neighs/atom = 811.288 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.808532565665, Press = -11.9972951276784 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 123000 -1613309.8 -69959.732 -1621634.3 -70320.718 349.13226 349.13226 47433.247 47433.247 1801.2806 1825.1475 124000 -1613700.8 -69976.69 -1621897.9 -70332.15 343.78752 343.78752 47429.585 47429.585 -6577.3541 -6664.504 Loop time of 2549.11 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 708.086 hours/ns, 0.392 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1669.1 | 1669.1 | 1669.1 | 0.0 | 65.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.33273 | 0.33273 | 0.33273 | 0.0 | 0.01 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 879.57 | 879.57 | 879.57 | 0.0 | 34.51 Other | | 0.08021 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49048e+06 ave 6.49048e+06 max 6.49048e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490478 Ave neighs/atom = 811.31 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.699420251129, Press = -11.9727139653626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 124000 -1613700.8 -69976.69 -1621897.9 -70332.15 343.78752 343.78752 47429.585 47429.585 -6577.3541 -6664.504 125000 -1613594.6 -69972.085 -1621773.7 -70326.765 343.03283 343.03283 47431.56 47431.56 -8910.0084 -9028.066 Loop time of 2558.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 710.600 hours/ns, 0.391 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1672.2 | 1672.2 | 1672.2 | 0.0 | 65.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32939 | 0.32939 | 0.32939 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 885.53 | 885.53 | 885.53 | 0.0 | 34.62 Other | | 0.06749 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49083e+06 ave 6.49083e+06 max 6.49083e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490834 Ave neighs/atom = 811.354 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.588111260951, Press = -6.82661339511163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 125000 -1613594.6 -69972.085 -1621773.7 -70326.765 343.03283 343.03283 47431.56 47431.56 -8910.0084 -9028.066 126000 -1613505.1 -69968.204 -1621742.9 -70325.427 345.49283 345.49283 47424.427 47424.427 11963.374 12121.889 Loop time of 2569.62 on 1 procs for 1000 steps with 8000 atoms Performance: 0.034 ns/day, 713.784 hours/ns, 0.389 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1683 | 1683 | 1683 | 0.0 | 65.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.3073 | 0.3073 | 0.3073 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 886.27 | 886.27 | 886.27 | 0.0 | 34.49 Other | | 0.06691 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49053e+06 ave 6.49053e+06 max 6.49053e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490529 Ave neighs/atom = 811.316 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.503260152088, Press = -13.0687096324391 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 126000 -1613505.1 -69968.204 -1621742.9 -70325.427 345.49283 345.49283 47424.427 47424.427 11963.374 12121.889 127000 -1613836.2 -69982.562 -1621850.7 -70330.103 336.12874 336.12874 47419.013 47419.013 26325.994 26674.813 Loop time of 2611.49 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 725.413 hours/ns, 0.383 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1714.5 | 1714.5 | 1714.5 | 0.0 | 65.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30537 | 0.30537 | 0.30537 | 0.0 | 0.01 Output | 5.2929e-05 | 5.2929e-05 | 5.2929e-05 | 0.0 | 0.00 Modify | 896.65 | 896.65 | 896.65 | 0.0 | 34.33 Other | | 0.06722 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49157e+06 ave 6.49157e+06 max 6.49157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491572 Ave neighs/atom = 811.447 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.407778426795, Press = -12.3543921425905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 127000 -1613836.2 -69982.562 -1621850.7 -70330.103 336.12874 336.12874 47419.013 47419.013 26325.994 26674.813 128000 -1613345.4 -69961.276 -1621587.4 -70318.683 345.67072 345.67072 47429.763 47429.763 2228.0339 2257.5553 Loop time of 2597.35 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 721.487 hours/ns, 0.385 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1700.2 | 1700.2 | 1700.2 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32631 | 0.32631 | 0.32631 | 0.0 | 0.01 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 896.77 | 896.77 | 896.77 | 0.0 | 34.53 Other | | 0.07991 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49234e+06 ave 6.49234e+06 max 6.49234e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492340 Ave neighs/atom = 811.543 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.346654897156, Press = -21.5612786700468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 128000 -1613345.4 -69961.276 -1621587.4 -70318.683 345.67072 345.67072 47429.763 47429.763 2228.0339 2257.5553 129000 -1613784.8 -69980.331 -1622005.7 -70336.823 344.7853 344.7853 47425.949 47425.949 795.08896 805.62389 Loop time of 2631.83 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 731.064 hours/ns, 0.380 timesteps/s 82.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1723.2 | 1723.2 | 1723.2 | 0.0 | 65.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.29482 | 0.29482 | 0.29482 | 0.0 | 0.01 Output | 5.9843e-05 | 5.9843e-05 | 5.9843e-05 | 0.0 | 0.00 Modify | 908.25 | 908.25 | 908.25 | 0.0 | 34.51 Other | | 0.09326 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4912e+06 ave 6.4912e+06 max 6.4912e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491204 Ave neighs/atom = 811.4 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.241172621765, Press = -9.25849859530917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 129000 -1613784.8 -69980.331 -1622005.7 -70336.823 344.7853 344.7853 47425.949 47425.949 795.08896 805.62389 130000 -1613296 -69959.137 -1621598.9 -70319.181 348.22109 348.22109 47437.618 47437.618 3523.0208 3569.7009 Loop time of 2586.07 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 718.351 hours/ns, 0.387 timesteps/s 84.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1689.9 | 1689.9 | 1689.9 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31 | 0.31 | 0.31 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 895.79 | 895.79 | 895.79 | 0.0 | 34.64 Other | | 0.07555 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49116e+06 ave 6.49116e+06 max 6.49116e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491158 Ave neighs/atom = 811.395 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.164586923099, Press = -6.24450168864303 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 130000 -1613296 -69959.137 -1621598.9 -70319.181 348.22109 348.22109 47437.618 47437.618 3523.0208 3569.7009 131000 -1613474.8 -69966.887 -1621710.8 -70324.036 345.42133 345.42133 47424.587 47424.587 31381.998 31797.81 Loop time of 2595 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 720.833 hours/ns, 0.385 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1696.7 | 1696.7 | 1696.7 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31736 | 0.31736 | 0.31736 | 0.0 | 0.01 Output | 5.3167e-05 | 5.3167e-05 | 5.3167e-05 | 0.0 | 0.00 Modify | 897.95 | 897.95 | 897.95 | 0.0 | 34.60 Other | | 0.06864 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49013e+06 ave 6.49013e+06 max 6.49013e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490130 Ave neighs/atom = 811.266 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 356.067497776554, Press = -6.80724391976252 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 131000 -1613474.8 -69966.887 -1621710.8 -70324.036 345.42133 345.42133 47424.587 47424.587 31381.998 31797.81 132000 -1613460.2 -69966.256 -1621638.2 -70320.886 342.98441 342.98441 47432.742 47432.742 -5644.823 -5719.6169 Loop time of 2663.64 on 1 procs for 1000 steps with 8000 atoms Performance: 0.032 ns/day, 739.901 hours/ns, 0.375 timesteps/s 82.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1738.6 | 1738.6 | 1738.6 | 0.0 | 65.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.37332 | 0.37332 | 0.37332 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 924.61 | 924.61 | 924.61 | 0.0 | 34.71 Other | | 0.06804 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49155e+06 ave 6.49155e+06 max 6.49155e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491554 Ave neighs/atom = 811.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.979474215832, Press = -3.57716112962729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 132000 -1613460.2 -69966.256 -1621638.2 -70320.886 342.98441 342.98441 47432.742 47432.742 -5644.823 -5719.6169 133000 -1613581.1 -69971.499 -1621828.2 -70329.126 345.88358 345.88358 47425.144 47425.144 4670.8859 4732.7751 Loop time of 2636.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 732.367 hours/ns, 0.379 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1718.1 | 1718.1 | 1718.1 | 0.0 | 65.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.31431 | 0.31431 | 0.31431 | 0.0 | 0.01 Output | 7.6056e-05 | 7.6056e-05 | 7.6056e-05 | 0.0 | 0.00 Modify | 918.04 | 918.04 | 918.04 | 0.0 | 34.82 Other | | 0.07933 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490942 Ave neighs/atom = 811.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.884142261004, Press = -16.4750248064769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 133000 -1613581.1 -69971.499 -1621828.2 -70329.126 345.88358 345.88358 47425.144 47425.144 4670.8859 4732.7751 134000 -1613480.5 -69967.137 -1621737.5 -70325.193 346.29835 346.29835 47433.484 47433.484 -5218.9873 -5288.1389 Loop time of 2646.95 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 735.263 hours/ns, 0.378 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1729.8 | 1729.8 | 1729.8 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.35855 | 0.35855 | 0.35855 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 916.71 | 916.71 | 916.71 | 0.0 | 34.63 Other | | 0.08175 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49134e+06 ave 6.49134e+06 max 6.49134e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491338 Ave neighs/atom = 811.417 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.795379757105, Press = -18.9923539501364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 134000 -1613480.5 -69967.137 -1621737.5 -70325.193 346.29835 346.29835 47433.484 47433.484 -5218.9873 -5288.1389 135000 -1613637.7 -69973.951 -1621737 -70325.174 339.68988 339.68988 47437.023 47437.023 -5461.7919 -5534.1607 Loop time of 2644.57 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.603 hours/ns, 0.378 timesteps/s 83.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1726.4 | 1726.4 | 1726.4 | 0.0 | 65.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.32095 | 0.32095 | 0.32095 | 0.0 | 0.01 Output | 6.2227e-05 | 6.2227e-05 | 6.2227e-05 | 0.0 | 0.00 Modify | 917.81 | 917.81 | 917.81 | 0.0 | 34.71 Other | | 0.0822 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49101e+06 ave 6.49101e+06 max 6.49101e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491013 Ave neighs/atom = 811.377 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.692100013308, Press = -22.3628866155509 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 135000 -1613637.7 -69973.951 -1621737 -70325.174 339.68988 339.68988 47437.023 47437.023 -5461.7919 -5534.1607 136000 -1613585.8 -69971.702 -1621700.6 -70323.595 340.33783 340.33783 47443.312 47443.312 -19739.438 -20000.985 Loop time of 2644.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 734.563 hours/ns, 0.378 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1731.9 | 1731.9 | 1731.9 | 0.0 | 65.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.34497 | 0.34497 | 0.34497 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 912.15 | 912.15 | 912.15 | 0.0 | 34.49 Other | | 0.07573 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4902e+06 ave 6.4902e+06 max 6.4902e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490202 Ave neighs/atom = 811.275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.633603822293, Press = -28.5673579339931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 136000 -1613585.8 -69971.702 -1621700.6 -70323.595 340.33783 340.33783 47443.312 47443.312 -19739.438 -20000.985 137000 -1613339.5 -69961.022 -1621599.9 -70319.227 346.44247 346.44247 47422.813 47422.813 -3319.9493 -3363.9387 Loop time of 2617.67 on 1 procs for 1000 steps with 8000 atoms Performance: 0.033 ns/day, 727.130 hours/ns, 0.382 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1710 | 1710 | 1710 | 0.0 | 65.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.30233 | 0.30233 | 0.30233 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 907.27 | 907.27 | 907.27 | 0.0 | 34.66 Other | | 0.07325 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.48938e+06 ave 6.48938e+06 max 6.48938e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489385 Ave neighs/atom = 811.173 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.534538137521, Press = -33.5047272416385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 137000 -1613339.5 -69961.022 -1621599.9 -70319.227 346.44247 346.44247 47422.813 47422.813 -3319.9493 -3363.9387 138000 -1613739.1 -69978.351 -1621822.1 -70328.863 339.00219 339.00219 47433.732 47433.732 -16040.202 -16252.735 Loop time of 2245.18 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 623.662 hours/ns, 0.445 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1470.4 | 1470.4 | 1470.4 | 0.0 | 65.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2606 | 0.2606 | 0.2606 | 0.0 | 0.01 Output | 5.9128e-05 | 5.9128e-05 | 5.9128e-05 | 0.0 | 0.00 Modify | 774.5 | 774.5 | 774.5 | 0.0 | 34.50 Other | | 0.06684 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49176e+06 ave 6.49176e+06 max 6.49176e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491756 Ave neighs/atom = 811.47 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.458722089961, Press = -29.4682111057606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 138000 -1613739.1 -69978.351 -1621822.1 -70328.863 339.00219 339.00219 47433.732 47433.732 -16040.202 -16252.735 139000 -1613795.8 -69980.807 -1621780.2 -70327.047 334.87097 334.87097 47434.851 47434.851 6878.3573 6969.4955 Loop time of 2253.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 626.027 hours/ns, 0.444 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1469.9 | 1469.9 | 1469.9 | 0.0 | 65.22 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25416 | 0.25416 | 0.25416 | 0.0 | 0.01 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 783.45 | 783.45 | 783.45 | 0.0 | 34.76 Other | | 0.06652 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4899e+06 ave 6.4899e+06 max 6.4899e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6489902 Ave neighs/atom = 811.238 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.379062750359, Press = -27.5164316935668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 139000 -1613795.8 -69980.807 -1621780.2 -70327.047 334.87097 334.87097 47434.851 47434.851 6878.3573 6969.4955 140000 -1613552.5 -69970.257 -1621766.8 -70326.465 344.5111 344.5111 47420.134 47420.134 -4918.3279 -4983.4957 Loop time of 2260.6 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 627.944 hours/ns, 0.442 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1477.9 | 1477.9 | 1477.9 | 0.0 | 65.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.256 | 0.256 | 0.256 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 782.4 | 782.4 | 782.4 | 0.0 | 34.61 Other | | 0.06629 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49044e+06 ave 6.49044e+06 max 6.49044e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490438 Ave neighs/atom = 811.305 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.292148434041, Press = -25.5585499344644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 140000 -1613552.5 -69970.257 -1621766.8 -70326.465 344.5111 344.5111 47420.134 47420.134 -4918.3279 -4983.4957 141000 -1613260.6 -69957.599 -1621697.5 -70323.457 353.84441 353.84441 47428.004 47428.004 9361.351 9485.3889 Loop time of 2267.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 629.927 hours/ns, 0.441 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1484 | 1484 | 1484 | 0.0 | 65.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27104 | 0.27104 | 0.27104 | 0.0 | 0.01 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 783.4 | 783.4 | 783.4 | 0.0 | 34.55 Other | | 0.06961 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49177e+06 ave 6.49177e+06 max 6.49177e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491774 Ave neighs/atom = 811.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.229269313467, Press = -34.3908919294902 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 141000 -1613260.6 -69957.599 -1621697.5 -70323.457 353.84441 353.84441 47428.004 47428.004 9361.351 9485.3889 142000 -1613363.9 -69962.078 -1621502.4 -70315 341.33344 341.33344 47426.485 47426.485 6345.987 6430.0714 Loop time of 2276.74 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 632.427 hours/ns, 0.439 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1489.6 | 1489.6 | 1489.6 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26201 | 0.26201 | 0.26201 | 0.0 | 0.01 Output | 6.0797e-05 | 6.0797e-05 | 6.0797e-05 | 0.0 | 0.00 Modify | 786.86 | 786.86 | 786.86 | 0.0 | 34.56 Other | | 0.06804 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49146e+06 ave 6.49146e+06 max 6.49146e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491459 Ave neighs/atom = 811.432 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.167338651909, Press = -37.4973943177161 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 142000 -1613363.9 -69962.078 -1621502.4 -70315 341.33344 341.33344 47426.485 47426.485 6345.9871 6430.0714 143000 -1613351.6 -69961.545 -1621605.2 -70319.457 346.15957 346.15957 47434.921 47434.921 -5905.3122 -5983.5576 Loop time of 2282.43 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 634.009 hours/ns, 0.438 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1494.2 | 1494.2 | 1494.2 | 0.0 | 65.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26155 | 0.26155 | 0.26155 | 0.0 | 0.01 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 787.94 | 787.94 | 787.94 | 0.0 | 34.52 Other | | 0.07207 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49144e+06 ave 6.49144e+06 max 6.49144e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491443 Ave neighs/atom = 811.43 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.118579935043, Press = -38.45831606785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 143000 -1613351.6 -69961.545 -1621605.2 -70319.457 346.15957 346.15957 47434.921 47434.921 -5905.3122 -5983.5576 144000 -1613518.1 -69968.766 -1621697.7 -70323.468 343.05416 343.05416 47434.071 47434.071 -6457.5117 -6543.0737 Loop time of 2293.59 on 1 procs for 1000 steps with 8000 atoms Performance: 0.038 ns/day, 637.108 hours/ns, 0.436 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1504.5 | 1504.5 | 1504.5 | 0.0 | 65.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.25635 | 0.25635 | 0.25635 | 0.0 | 0.01 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 788.74 | 788.74 | 788.74 | 0.0 | 34.39 Other | | 0.06724 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49094e+06 ave 6.49094e+06 max 6.49094e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490942 Ave neighs/atom = 811.368 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 355.04425594749, Press = -33.007313354549 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 144000 -1613518.1 -69968.766 -1621697.7 -70323.468 343.05416 343.05416 47434.071 47434.071 -6457.5117 -6543.0737 145000 -1613744.1 -69978.568 -1621799.2 -70327.871 337.83259 337.83259 47426.359 47426.359 4669.6076 4731.4799 Loop time of 2315.17 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 643.102 hours/ns, 0.432 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1512 | 1512 | 1512 | 0.0 | 65.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26819 | 0.26819 | 0.26819 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 802.85 | 802.85 | 802.85 | 0.0 | 34.68 Other | | 0.06884 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.4906e+06 ave 6.4906e+06 max 6.4906e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490598 Ave neighs/atom = 811.325 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.962827409921, Press = -23.4352261729638 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 145000 -1613744.1 -69978.568 -1621799.2 -70327.871 337.83259 337.83259 47426.359 47426.359 4669.6076 4731.4799 146000 -1613331.4 -69960.67 -1621596.3 -70319.072 346.63291 346.63291 47419.652 47419.652 25908.274 26251.559 Loop time of 2312.06 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 642.240 hours/ns, 0.433 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1512.5 | 1512.5 | 1512.5 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.2629 | 0.2629 | 0.2629 | 0.0 | 0.01 Output | 6.1989e-05 | 6.1989e-05 | 6.1989e-05 | 0.0 | 0.00 Modify | 799.25 | 799.25 | 799.25 | 0.0 | 34.57 Other | | 0.06888 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49132e+06 ave 6.49132e+06 max 6.49132e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491320 Ave neighs/atom = 811.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.876433484925, Press = -22.7601988118703 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 146000 -1613331.4 -69960.67 -1621596.3 -70319.072 346.63291 346.63291 47419.652 47419.652 25908.274 26251.559 147000 -1613589.3 -69971.852 -1621701.6 -70323.636 340.23259 340.23259 47424.843 47424.843 -18571.302 -18817.372 Loop time of 2314.16 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 642.823 hours/ns, 0.432 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1512.3 | 1512.3 | 1512.3 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26439 | 0.26439 | 0.26439 | 0.0 | 0.01 Output | 8.0109e-05 | 8.0109e-05 | 8.0109e-05 | 0.0 | 0.00 Modify | 801.51 | 801.51 | 801.51 | 0.0 | 34.63 Other | | 0.06906 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49248e+06 ave 6.49248e+06 max 6.49248e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492481 Ave neighs/atom = 811.56 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.798365194713, Press = -22.0652942744779 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 147000 -1613589.3 -69971.852 -1621701.6 -70323.636 340.23259 340.23259 47424.843 47424.843 -18571.302 -18817.372 148000 -1613357.7 -69961.812 -1621748 -70325.647 351.88832 351.88832 47435.343 47435.343 -401.65065 -406.97252 Loop time of 2328.99 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 646.943 hours/ns, 0.429 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1523.6 | 1523.6 | 1523.6 | 0.0 | 65.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26398 | 0.26398 | 0.26398 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 805.06 | 805.06 | 805.06 | 0.0 | 34.57 Other | | 0.07015 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49188e+06 ave 6.49188e+06 max 6.49188e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6491884 Ave neighs/atom = 811.486 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.729306950294, Press = -23.217871557406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 148000 -1613357.7 -69961.812 -1621748 -70325.647 351.88832 351.88832 47435.343 47435.343 -401.65065 -406.97252 149000 -1613231.9 -69956.357 -1621522.1 -70315.855 347.6925 347.6925 47432.739 47432.739 -9028.8123 -9148.4441 Loop time of 2332.66 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 647.962 hours/ns, 0.429 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1524.7 | 1524.7 | 1524.7 | 0.0 | 65.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26627 | 0.26627 | 0.26627 | 0.0 | 0.01 Output | 5.2214e-05 | 5.2214e-05 | 5.2214e-05 | 0.0 | 0.00 Modify | 807.63 | 807.63 | 807.63 | 0.0 | 34.62 Other | | 0.06984 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49033e+06 ave 6.49033e+06 max 6.49033e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490330 Ave neighs/atom = 811.291 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.656960479055, Press = -13.2972558299862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 149000 -1613231.9 -69956.357 -1621522.1 -70315.855 347.6925 347.6925 47432.739 47432.739 -9028.8123 -9148.4441 150000 -1613308.3 -69959.667 -1621540.8 -70316.666 345.27574 345.27574 47432.483 47432.483 -15840.925 -16050.818 Loop time of 2339.02 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 649.727 hours/ns, 0.428 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1531.3 | 1531.3 | 1531.3 | 0.0 | 65.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27558 | 0.27558 | 0.27558 | 0.0 | 0.01 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 807.34 | 807.34 | 807.34 | 0.0 | 34.52 Other | | 0.07141 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49065e+06 ave 6.49065e+06 max 6.49065e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490646 Ave neighs/atom = 811.331 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.582376860034, Press = -19.9948043610831 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 150000 -1613308.3 -69959.667 -1621540.8 -70316.666 345.27574 345.27574 47432.483 47432.483 -15840.925 -16050.818 151000 -1613680.1 -69975.791 -1621905.1 -70332.459 344.95656 344.95656 47431.756 47431.756 -6337.1963 -6421.1641 Loop time of 2358.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 655.227 hours/ns, 0.424 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1543.9 | 1543.9 | 1543.9 | 0.0 | 65.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26733 | 0.26733 | 0.26733 | 0.0 | 0.01 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 814.57 | 814.57 | 814.57 | 0.0 | 34.53 Other | | 0.06955 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49069e+06 ave 6.49069e+06 max 6.49069e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490692 Ave neighs/atom = 811.337 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.512054134786, Press = -18.6190781683816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 151000 -1613680.1 -69975.791 -1621905.1 -70332.459 344.95656 344.95656 47431.756 47431.756 -6337.1963 -6421.1641 152000 -1613274.4 -69958.201 -1621581 -70318.409 348.38036 348.38036 47423.24 47423.24 19189.987 19444.255 Loop time of 2363.7 on 1 procs for 1000 steps with 8000 atoms Performance: 0.037 ns/day, 656.585 hours/ns, 0.423 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1544.7 | 1544.7 | 1544.7 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26542 | 0.26542 | 0.26542 | 0.0 | 0.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 818.64 | 818.64 | 818.64 | 0.0 | 34.63 Other | | 0.07025 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49096e+06 ave 6.49096e+06 max 6.49096e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490961 Ave neighs/atom = 811.37 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.451632250184, Press = -13.343674760173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 152000 -1613274.4 -69958.201 -1621581 -70318.409 348.38036 348.38036 47423.24 47423.24 19189.987 19444.255 153000 -1613571.8 -69971.096 -1621617.8 -70320.002 337.44859 337.44859 47414.929 47414.929 2074.488 2101.975 Loop time of 2368.82 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 658.006 hours/ns, 0.422 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1548.1 | 1548.1 | 1548.1 | 0.0 | 65.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26572 | 0.26572 | 0.26572 | 0.0 | 0.01 Output | 6.485e-05 | 6.485e-05 | 6.485e-05 | 0.0 | 0.00 Modify | 820.35 | 820.35 | 820.35 | 0.0 | 34.63 Other | | 0.06945 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49211e+06 ave 6.49211e+06 max 6.49211e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492114 Ave neighs/atom = 811.514 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.386283927427, Press = -16.0831893902989 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 153000 -1613571.8 -69971.096 -1621617.8 -70320.002 337.44859 337.44859 47414.929 47414.929 2074.488 2101.975 154000 -1613635.3 -69973.848 -1621797.3 -70327.786 342.31624 342.31624 47425.953 47425.953 -3453.5722 -3499.3321 Loop time of 2371.31 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 658.697 hours/ns, 0.422 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1545.6 | 1545.6 | 1545.6 | 0.0 | 65.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.26724 | 0.26724 | 0.26724 | 0.0 | 0.01 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 825.42 | 825.42 | 825.42 | 0.0 | 34.81 Other | | 0.06955 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49306e+06 ave 6.49306e+06 max 6.49306e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6493064 Ave neighs/atom = 811.633 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.310534941587, Press = -13.7070340507714 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 154000 -1613635.3 -69973.848 -1621797.3 -70327.786 342.31624 342.31624 47425.953 47425.953 -3453.5722 -3499.3321 155000 -1613422.9 -69964.636 -1621733.5 -70325.019 348.54917 348.54917 47422.084 47422.084 2380.5115 2412.0533 Loop time of 2383.52 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 662.089 hours/ns, 0.420 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 1551.6 | 1551.6 | 1551.6 | 0.0 | 65.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27331 | 0.27331 | 0.27331 | 0.0 | 0.01 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 831.62 | 831.62 | 831.62 | 0.0 | 34.89 Other | | 0.07137 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49098e+06 ave 6.49098e+06 max 6.49098e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6490979 Ave neighs/atom = 811.372 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 354.248919222655, Press = -18.2784721250369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 1631 | 1631 | 1631 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 155000 -1613422.9 -69964.636 -1621733.5 -70325.019 348.54917 348.54917 47422.084 47422.084 2380.5115 2412.0533 156000 -1613581.5 -69971.515 -1621735.9 -70325.125 341.99839 341.99839 47431.162 47431.162 -20360.393 -20630.169 Loop time of 2393.15 on 1 procs for 1000 steps with 8000 atoms Performance: 0.036 ns/day, 664.765 hours/ns, 0.418 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 | 1560.2 | 1560.2 | 1560.2 | 0.0 | 65.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.27198 | 0.27198 | 0.27198 | 0.0 | 0.01 Output | 6.7949e-05 | 6.7949e-05 | 6.7949e-05 | 0.0 | 0.00 Modify | 832.59 | 832.59 | 832.59 | 0.0 | 34.79 Other | | 0.07085 | | | 0.00 Nlocal: 8000 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 29621 ave 29621 max 29621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 6.49217e+06 ave 6.49217e+06 max 6.49217e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 6492173 Ave neighs/atom = 811.522 Neighbor list builds = 0 Dangerous builds = 0