# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.851000025868416*${_u_distance} variable latticeconst_converted equal 2.851000025868416*1 lattice bcc ${latticeconst_converted} lattice bcc 2.85100002586842 Lattice spacing in x,y,z = 2.8510000 2.8510000 2.8510000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.510000 28.510000 28.510000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_EtesamiAsadi_2018_Fe__MO_549900287421_000 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23173.5016817912 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*${_u_distance}) variable V0_metal equal 23173.5016817912/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23173.5016817912*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23173.5016817912 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8514.5882 -8514.5882 -8579.9999 -8579.9999 253.15 253.15 23173.502 23173.502 3014.9739 3014.9739 1000 -8445.8864 -8445.8864 -8510.6413 -8510.6413 250.608 250.608 23391.451 23391.451 -2872.3947 -2872.3947 Loop time of 26.9377 on 1 procs for 1000 steps with 2000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.123 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.821 | 26.821 | 26.821 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024646 | 0.024646 | 0.024646 | 0.0 | 0.09 Output | 4.24e-05 | 4.24e-05 | 4.24e-05 | 0.0 | 0.00 Modify | 0.081355 | 0.081355 | 0.081355 | 0.0 | 0.30 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8445.8864 -8445.8864 -8510.6413 -8510.6413 250.608 250.608 23391.451 23391.451 -2872.3947 -2872.3947 2000 -8446.2009 -8446.2009 -8511.519 -8511.519 252.78797 252.78797 23341.463 23341.463 850.46394 850.46394 Loop time of 29.5102 on 1 procs for 1000 steps with 2000 atoms Performance: 2.928 ns/day, 8.197 hours/ns, 33.887 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.333 | 29.333 | 29.333 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044979 | 0.044979 | 0.044979 | 0.0 | 0.15 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.12178 | 0.12178 | 0.12178 | 0.0 | 0.41 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128088.0 ave 128088 max 128088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128088 Ave neighs/atom = 64.044000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8446.2009 -8446.2009 -8511.519 -8511.519 252.78797 252.78797 23341.463 23341.463 850.46394 850.46394 3000 -8447.5123 -8447.5123 -8508.4279 -8508.4279 235.74932 235.74932 23344.805 23344.805 772.27522 772.27522 Loop time of 31.2628 on 1 procs for 1000 steps with 2000 atoms Performance: 2.764 ns/day, 8.684 hours/ns, 31.987 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.126 | 31.126 | 31.126 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024784 | 0.024784 | 0.024784 | 0.0 | 0.08 Output | 3.95e-05 | 3.95e-05 | 3.95e-05 | 0.0 | 0.00 Modify | 0.10189 | 0.10189 | 0.10189 | 0.0 | 0.33 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128150.0 ave 128150 max 128150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128150 Ave neighs/atom = 64.075000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8447.5123 -8447.5123 -8508.4279 -8508.4279 235.74932 235.74932 23344.805 23344.805 772.27522 772.27522 4000 -8445.6178 -8445.6178 -8510.4198 -8510.4198 250.79024 250.79024 23340.425 23340.425 952.92416 952.92416 Loop time of 30.5157 on 1 procs for 1000 steps with 2000 atoms Performance: 2.831 ns/day, 8.477 hours/ns, 32.770 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.347 | 30.347 | 30.347 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024823 | 0.024823 | 0.024823 | 0.0 | 0.08 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.11289 | 0.11289 | 0.11289 | 0.0 | 0.37 Other | | 0.0311 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128150.0 ave 128150 max 128150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128150 Ave neighs/atom = 64.075000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.6178 -8445.6178 -8510.4198 -8510.4198 250.79024 250.79024 23340.425 23340.425 952.92416 952.92416 5000 -8447.8692 -8447.8692 -8509.9023 -8509.9023 240.0744 240.0744 23349.255 23349.255 348.78165 348.78165 Loop time of 32.0865 on 1 procs for 1000 steps with 2000 atoms Performance: 2.693 ns/day, 8.913 hours/ns, 31.166 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.928 | 31.928 | 31.928 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02502 | 0.02502 | 0.02502 | 0.0 | 0.08 Output | 2.62e-05 | 2.62e-05 | 2.62e-05 | 0.0 | 0.00 Modify | 0.123 | 0.123 | 0.123 | 0.0 | 0.38 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128110.0 ave 128110 max 128110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128110 Ave neighs/atom = 64.055000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.461386016857, Press = -811.428309090729 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8447.8692 -8447.8692 -8509.9023 -8509.9023 240.0744 240.0744 23349.255 23349.255 348.78165 348.78165 6000 -8444.2546 -8444.2546 -8510.7771 -8510.7771 257.44888 257.44888 23365.609 23365.609 -870.18379 -870.18379 Loop time of 30.6605 on 1 procs for 1000 steps with 2000 atoms Performance: 2.818 ns/day, 8.517 hours/ns, 32.615 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.499 | 30.499 | 30.499 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024696 | 0.024696 | 0.024696 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.12597 | 0.12597 | 0.12597 | 0.0 | 0.41 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128162.0 ave 128162 max 128162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128162 Ave neighs/atom = 64.081000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.232412868119, Press = 45.4990627150741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8444.2546 -8444.2546 -8510.7771 -8510.7771 257.44888 257.44888 23365.609 23365.609 -870.18379 -870.18379 7000 -8446.5224 -8446.5224 -8513.1536 -8513.1536 257.86978 257.86978 23327.805 23327.805 1498.9632 1498.9632 Loop time of 31.2831 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.690 hours/ns, 31.966 timesteps/s 80.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.128 | 31.128 | 31.128 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024773 | 0.024773 | 0.024773 | 0.0 | 0.08 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.38 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128124.0 ave 128124 max 128124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128124 Ave neighs/atom = 64.062000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.787545934484, Press = -39.8020824608775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8446.5224 -8446.5224 -8513.1536 -8513.1536 257.86978 257.86978 23327.805 23327.805 1498.9632 1498.9632 8000 -8445.1168 -8445.1168 -8511.424 -8511.424 256.6157 256.6157 23364.32 23364.32 -888.26759 -888.26759 Loop time of 29.4814 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.920 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.35 | 29.35 | 29.35 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 0.08 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.086042 | 0.086042 | 0.086042 | 0.0 | 0.29 Other | | 0.0206 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128102.0 ave 128102 max 128102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128102 Ave neighs/atom = 64.051000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.444868547511, Press = -3.00100933682744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8445.1168 -8445.1168 -8511.424 -8511.424 256.6157 256.6157 23364.32 23364.32 -888.26759 -888.26759 9000 -8448.586 -8448.586 -8512.4551 -8512.4551 247.18008 247.18008 23342.76 23342.76 449.92908 449.92908 Loop time of 30.8835 on 1 procs for 1000 steps with 2000 atoms Performance: 2.798 ns/day, 8.579 hours/ns, 32.380 timesteps/s 81.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.762 | 30.762 | 30.762 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024804 | 0.024804 | 0.024804 | 0.0 | 0.08 Output | 2.09e-05 | 2.09e-05 | 2.09e-05 | 0.0 | 0.00 Modify | 0.085868 | 0.085868 | 0.085868 | 0.0 | 0.28 Other | | 0.01035 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128116.0 ave 128116 max 128116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128116 Ave neighs/atom = 64.058000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.551786014892, Press = -8.23610220271232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8448.586 -8448.586 -8512.4551 -8512.4551 247.18008 247.18008 23342.76 23342.76 449.92908 449.92908 10000 -8444.7126 -8444.7126 -8513.5478 -8513.5478 266.39937 266.39937 23348.755 23348.755 215.90339 215.90339 Loop time of 29.4867 on 1 procs for 1000 steps with 2000 atoms Performance: 2.930 ns/day, 8.191 hours/ns, 33.914 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.347 | 29.347 | 29.347 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024477 | 0.024477 | 0.024477 | 0.0 | 0.08 Output | 2.33e-05 | 2.33e-05 | 2.33e-05 | 0.0 | 0.00 Modify | 0.10517 | 0.10517 | 0.10517 | 0.0 | 0.36 Other | | 0.01032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128088.0 ave 128088 max 128088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128088 Ave neighs/atom = 64.044000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.495183545891, Press = -5.06470416062019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8444.7126 -8444.7126 -8513.5478 -8513.5478 266.39937 266.39937 23348.755 23348.755 215.90339 215.90339 11000 -8446.8116 -8446.8116 -8512.1803 -8512.1803 252.98379 252.98379 23337.807 23337.807 948.91719 948.91719 Loop time of 30.5876 on 1 procs for 1000 steps with 2000 atoms Performance: 2.825 ns/day, 8.497 hours/ns, 32.693 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.466 | 30.466 | 30.466 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024775 | 0.024775 | 0.024775 | 0.0 | 0.08 Output | 2.75e-05 | 2.75e-05 | 2.75e-05 | 0.0 | 0.00 Modify | 0.086323 | 0.086323 | 0.086323 | 0.0 | 0.28 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128088.0 ave 128088 max 128088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128088 Ave neighs/atom = 64.044000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.699006899471, Press = -8.84768516490525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8446.8116 -8446.8116 -8512.1803 -8512.1803 252.98379 252.98379 23337.807 23337.807 948.91719 948.91719 12000 -8449.2305 -8449.2305 -8512.1722 -8512.1722 243.59072 243.59072 23377.88 23377.88 -2133.6507 -2133.6507 Loop time of 29.1109 on 1 procs for 1000 steps with 2000 atoms Performance: 2.968 ns/day, 8.086 hours/ns, 34.351 timesteps/s 86.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.99 | 28.99 | 28.99 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02475 | 0.02475 | 0.02475 | 0.0 | 0.09 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.085535 | 0.085535 | 0.085535 | 0.0 | 0.29 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128102.0 ave 128102 max 128102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128102 Ave neighs/atom = 64.051000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.886177913626, Press = 1.74473128767437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8449.2305 -8449.2305 -8512.1722 -8512.1722 243.59072 243.59072 23377.88 23377.88 -2133.6507 -2133.6507 13000 -8445.8014 -8445.8014 -8512.1688 -8512.1688 256.84887 256.84887 23320.945 23320.945 2179.2483 2179.2483 Loop time of 29.2272 on 1 procs for 1000 steps with 2000 atoms Performance: 2.956 ns/day, 8.119 hours/ns, 34.215 timesteps/s 87.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.079 | 29.079 | 29.079 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025291 | 0.025291 | 0.025291 | 0.0 | 0.09 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11226 | 0.11226 | 0.11226 | 0.0 | 0.38 Other | | 0.01055 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128084.0 ave 128084 max 128084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128084 Ave neighs/atom = 64.042000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.77362678367, Press = -8.36858526801687 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8445.8014 -8445.8014 -8512.1688 -8512.1688 256.84887 256.84887 23320.945 23320.945 2179.2483 2179.2483 14000 -8448.353 -8448.353 -8512.8374 -8512.8374 249.56112 249.56112 23365.412 23365.412 -1242.5382 -1242.5382 Loop time of 27.5018 on 1 procs for 1000 steps with 2000 atoms Performance: 3.142 ns/day, 7.639 hours/ns, 36.361 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.382 | 27.382 | 27.382 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024544 | 0.024544 | 0.024544 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.085045 | 0.085045 | 0.085045 | 0.0 | 0.31 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128128.0 ave 128128 max 128128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128128 Ave neighs/atom = 64.064000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.543016155501, Press = -1.81469637142315 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8448.353 -8448.353 -8512.8374 -8512.8374 249.56112 249.56112 23365.412 23365.412 -1242.5382 -1242.5382 15000 -8447.519 -8447.519 -8512.4318 -8512.4318 251.21901 251.21901 23335.87 23335.87 946.62797 946.62797 Loop time of 28.1756 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.827 hours/ns, 35.492 timesteps/s 89.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.054 | 28.054 | 28.054 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024791 | 0.024791 | 0.024791 | 0.0 | 0.09 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.08575 | 0.08575 | 0.08575 | 0.0 | 0.30 Other | | 0.0107 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128102.0 ave 128102 max 128102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128102 Ave neighs/atom = 64.051000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.524472197134, Press = -2.22143614976929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8447.519 -8447.519 -8512.4318 -8512.4318 251.21901 251.21901 23335.87 23335.87 946.62797 946.62797 16000 -8443.6502 -8443.6502 -8510.0911 -8510.0911 257.13304 257.13304 23359.945 23359.945 -364.39778 -364.39778 Loop time of 29.9024 on 1 procs for 1000 steps with 2000 atoms Performance: 2.889 ns/day, 8.306 hours/ns, 33.442 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.781 | 29.781 | 29.781 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025085 | 0.025085 | 0.025085 | 0.0 | 0.08 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086065 | 0.086065 | 0.086065 | 0.0 | 0.29 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122.0 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.52340472546, Press = -4.34128654809974 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8443.6502 -8443.6502 -8510.0911 -8510.0911 257.13304 257.13304 23359.945 23359.945 -364.39778 -364.39778 17000 -8447.0483 -8447.0483 -8512.2281 -8512.2281 252.25227 252.25227 23351.274 23351.274 -57.76587 -57.76587 Loop time of 29.2639 on 1 procs for 1000 steps with 2000 atoms Performance: 2.952 ns/day, 8.129 hours/ns, 34.172 timesteps/s 87.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.081 | 29.081 | 29.081 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024988 | 0.024988 | 0.024988 | 0.0 | 0.09 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.12687 | 0.12687 | 0.12687 | 0.0 | 0.43 Other | | 0.03059 | | | 0.10 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122.0 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.665606919026, Press = -0.946854716322438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8447.0483 -8447.0483 -8512.2281 -8512.2281 252.25227 252.25227 23351.274 23351.274 -57.76587 -57.76587 18000 -8444.4386 -8444.4386 -8511.7115 -8511.7115 260.35285 260.35285 23348.793 23348.793 306.00394 306.00394 Loop time of 28.1189 on 1 procs for 1000 steps with 2000 atoms Performance: 3.073 ns/day, 7.811 hours/ns, 35.563 timesteps/s 90.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.997 | 27.997 | 27.997 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024977 | 0.024977 | 0.024977 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.086503 | 0.086503 | 0.086503 | 0.0 | 0.31 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128118.0 ave 128118 max 128118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128118 Ave neighs/atom = 64.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.812385074597, Press = -4.38203709965511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8444.4386 -8444.4386 -8511.7115 -8511.7115 260.35285 260.35285 23348.793 23348.793 306.00394 306.00394 19000 -8450.4343 -8450.4343 -8513.6581 -8513.6581 244.68267 244.68267 23360.551 23360.551 -1070.8515 -1070.8515 Loop time of 27.5124 on 1 procs for 1000 steps with 2000 atoms Performance: 3.140 ns/day, 7.642 hours/ns, 36.347 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.392 | 27.392 | 27.392 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 0.09 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.085492 | 0.085492 | 0.085492 | 0.0 | 0.31 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128104.0 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.779102598489, Press = 2.2178004403536 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8450.4343 -8450.4343 -8513.6581 -8513.6581 244.68267 244.68267 23360.551 23360.551 -1070.8515 -1070.8515 20000 -8446.0389 -8446.0389 -8510.4908 -8510.4908 249.43578 249.43578 23316.711 23316.711 2706.2878 2706.2878 Loop time of 27.6148 on 1 procs for 1000 steps with 2000 atoms Performance: 3.129 ns/day, 7.671 hours/ns, 36.212 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.452 | 27.452 | 27.452 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024776 | 0.024776 | 0.024776 | 0.0 | 0.09 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.10725 | 0.10725 | 0.10725 | 0.0 | 0.39 Other | | 0.03051 | | | 0.11 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128104.0 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.697255234457, Press = -6.51213715801494 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8446.0389 -8446.0389 -8510.4908 -8510.4908 249.43578 249.43578 23316.711 23316.711 2706.2878 2706.2878 21000 -8449.3651 -8449.3651 -8512.643 -8512.643 244.89214 244.89214 23376.299 23376.299 -2010.4247 -2010.4247 Loop time of 26.7094 on 1 procs for 1000 steps with 2000 atoms Performance: 3.235 ns/day, 7.419 hours/ns, 37.440 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.565 | 26.565 | 26.565 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024668 | 0.024668 | 0.024668 | 0.0 | 0.09 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.1096 | 0.1096 | 0.1096 | 0.0 | 0.41 Other | | 0.0104 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128118.0 ave 128118 max 128118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128118 Ave neighs/atom = 64.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.601837906508, Press = 0.64670943833746 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8449.3651 -8449.3651 -8512.643 -8512.643 244.89214 244.89214 23376.299 23376.299 -2010.4247 -2010.4247 22000 -8447.7758 -8447.7758 -8513.5465 -8513.5465 254.53945 254.53945 23324.188 23324.188 1698.422 1698.422 Loop time of 29.8849 on 1 procs for 1000 steps with 2000 atoms Performance: 2.891 ns/day, 8.301 hours/ns, 33.462 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.762 | 29.762 | 29.762 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02534 | 0.02534 | 0.02534 | 0.0 | 0.08 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.087134 | 0.087134 | 0.087134 | 0.0 | 0.29 Other | | 0.01053 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128118.0 ave 128118 max 128118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128118 Ave neighs/atom = 64.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.659210195631, Press = -3.23201118567412 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8447.7758 -8447.7758 -8513.5465 -8513.5465 254.53945 254.53945 23324.188 23324.188 1698.422 1698.422 23000 -8442.865 -8442.865 -8509.8286 -8509.8286 259.15609 259.15609 23378.081 23378.081 -1529.9806 -1529.9806 Loop time of 30.3179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.850 ns/day, 8.422 hours/ns, 32.984 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.176 | 30.176 | 30.176 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044859 | 0.044859 | 0.044859 | 0.0 | 0.15 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.086429 | 0.086429 | 0.086429 | 0.0 | 0.29 Other | | 0.01048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128142.0 ave 128142 max 128142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128142 Ave neighs/atom = 64.071000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.7643428906, Press = -1.67674085901925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8442.865 -8442.865 -8509.8286 -8509.8286 259.15609 259.15609 23378.081 23378.081 -1529.9806 -1529.9806 24000 -8447.666 -8447.666 -8511.7467 -8511.7467 247.99877 247.99877 23333.654 23333.654 1258.1457 1258.1457 Loop time of 28.2333 on 1 procs for 1000 steps with 2000 atoms Performance: 3.060 ns/day, 7.843 hours/ns, 35.419 timesteps/s 88.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.071 | 28.071 | 28.071 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025002 | 0.025002 | 0.025002 | 0.0 | 0.09 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.12689 | 0.12689 | 0.12689 | 0.0 | 0.45 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128098.0 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.858212047104, Press = -1.14927848590513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8447.666 -8447.666 -8511.7467 -8511.7467 247.99877 247.99877 23333.654 23333.654 1258.1457 1258.1457 25000 -8445.5356 -8445.5356 -8511.4484 -8511.4484 255.08925 255.08925 23372.889 23372.889 -1451.9926 -1451.9926 Loop time of 28.6006 on 1 procs for 1000 steps with 2000 atoms Performance: 3.021 ns/day, 7.945 hours/ns, 34.964 timesteps/s 86.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.415 | 28.415 | 28.415 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024839 | 0.024839 | 0.024839 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.12567 | 0.12567 | 0.12567 | 0.0 | 0.44 Other | | 0.03554 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128112.0 ave 128112 max 128112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128112 Ave neighs/atom = 64.056000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.958466802056, Press = -2.23701343820113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8445.5356 -8445.5356 -8511.4484 -8511.4484 255.08925 255.08925 23372.889 23372.889 -1451.9926 -1451.9926 26000 -8446.209 -8446.209 -8511.7538 -8511.7538 253.66522 253.66522 23332.348 23332.348 1400.9428 1400.9428 Loop time of 26.8721 on 1 procs for 1000 steps with 2000 atoms Performance: 3.215 ns/day, 7.464 hours/ns, 37.213 timesteps/s 92.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.748 | 26.748 | 26.748 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024687 | 0.024687 | 0.024687 | 0.0 | 0.09 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.085402 | 0.085402 | 0.085402 | 0.0 | 0.32 Other | | 0.0144 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128108.0 ave 128108 max 128108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128108 Ave neighs/atom = 64.054000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.908183546608, Press = -0.590268463679172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8446.209 -8446.209 -8511.7538 -8511.7538 253.66522 253.66522 23332.348 23332.348 1400.9428 1400.9428 27000 -8449.871 -8449.871 -8513.443 -8513.443 246.03027 246.03027 23374.918 23374.918 -2029.5957 -2029.5957 Loop time of 26.8505 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.243 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.708 | 26.708 | 26.708 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045034 | 0.045034 | 0.045034 | 0.0 | 0.17 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.08637 | 0.08637 | 0.08637 | 0.0 | 0.32 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128126.0 ave 128126 max 128126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128126 Ave neighs/atom = 64.063000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.893373997697, Press = -3.47673240887992 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8449.871 -8449.871 -8513.443 -8513.443 246.03027 246.03027 23374.918 23374.918 -2029.5957 -2029.5957 28000 -8446.4673 -8446.4673 -8511.2647 -8511.2647 250.77267 250.77267 23327.97 23327.97 1765.6319 1765.6319 Loop time of 27.6729 on 1 procs for 1000 steps with 2000 atoms Performance: 3.122 ns/day, 7.687 hours/ns, 36.136 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.53 | 27.53 | 27.53 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025138 | 0.025138 | 0.025138 | 0.0 | 0.09 Output | 2.63e-05 | 2.63e-05 | 2.63e-05 | 0.0 | 0.00 Modify | 0.1068 | 0.1068 | 0.1068 | 0.0 | 0.39 Other | | 0.01077 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128106.0 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 64.053000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.846367595585, Press = 1.31069848945034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8446.4673 -8446.4673 -8511.2647 -8511.2647 250.77267 250.77267 23327.97 23327.97 1765.6319 1765.6319 29000 -8447.153 -8447.153 -8510.1488 -8510.1488 243.80026 243.80026 23359.486 23359.486 -440.37117 -440.37117 Loop time of 27.0682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.192 ns/day, 7.519 hours/ns, 36.944 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.926 | 26.926 | 26.926 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024997 | 0.024997 | 0.024997 | 0.0 | 0.09 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.10689 | 0.10689 | 0.10689 | 0.0 | 0.39 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128128.0 ave 128128 max 128128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128128 Ave neighs/atom = 64.064000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.812692847576, Press = -3.57159804400417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8447.153 -8447.153 -8510.1488 -8510.1488 243.80026 243.80026 23359.486 23359.486 -440.37117 -440.37117 30000 -8447.1852 -8447.1852 -8510.5872 -8510.5872 245.37209 245.37209 23355.273 23355.273 -177.12794 -177.12794 Loop time of 27.7083 on 1 procs for 1000 steps with 2000 atoms Performance: 3.118 ns/day, 7.697 hours/ns, 36.090 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.58 | 27.58 | 27.58 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024689 | 0.024689 | 0.024689 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.085839 | 0.085839 | 0.085839 | 0.0 | 0.31 Other | | 0.01811 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128096.0 ave 128096 max 128096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128096 Ave neighs/atom = 64.048000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.876662466814, Press = 0.147682105392477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8447.1852 -8447.1852 -8510.5872 -8510.5872 245.37209 245.37209 23355.273 23355.273 -177.12794 -177.12794 31000 -8445.9746 -8445.9746 -8511.6534 -8511.6534 254.18349 254.18349 23343.256 23343.256 561.76126 561.76126 Loop time of 26.993 on 1 procs for 1000 steps with 2000 atoms Performance: 3.201 ns/day, 7.498 hours/ns, 37.047 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.863 | 26.863 | 26.863 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02491 | 0.02491 | 0.02491 | 0.0 | 0.09 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.094208 | 0.094208 | 0.094208 | 0.0 | 0.35 Other | | 0.01062 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128116.0 ave 128116 max 128116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128116 Ave neighs/atom = 64.058000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.813488372362, Press = -2.20869312403796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8445.9746 -8445.9746 -8511.6534 -8511.6534 254.18349 254.18349 23343.256 23343.256 561.76126 561.76126 32000 -8449.3513 -8449.3513 -8515.8307 -8515.8307 257.2821 257.2821 23360.166 23360.166 -1207.5398 -1207.5398 Loop time of 26.1312 on 1 procs for 1000 steps with 2000 atoms Performance: 3.306 ns/day, 7.259 hours/ns, 38.268 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.01 | 26.01 | 26.01 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02484 | 0.02484 | 0.02484 | 0.0 | 0.10 Output | 2.61e-05 | 2.61e-05 | 2.61e-05 | 0.0 | 0.00 Modify | 0.086199 | 0.086199 | 0.086199 | 0.0 | 0.33 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128098.0 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.769830855889, Press = -0.658787710586393 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8449.3513 -8449.3513 -8515.8307 -8515.8307 257.2821 257.2821 23360.166 23360.166 -1207.5398 -1207.5398 33000 -8444.8473 -8444.8473 -8510.7677 -8510.7677 255.11853 255.11853 23341.789 23341.789 871.67594 871.67594 Loop time of 25.6773 on 1 procs for 1000 steps with 2000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.945 timesteps/s 97.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.55 | 25.55 | 25.55 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024884 | 0.024884 | 0.024884 | 0.0 | 0.10 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.091879 | 0.091879 | 0.091879 | 0.0 | 0.36 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128070.0 ave 128070 max 128070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128070 Ave neighs/atom = 64.035000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.728499587152, Press = -1.97248567459183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8444.8473 -8444.8473 -8510.7677 -8510.7677 255.11853 255.11853 23341.789 23341.789 871.67594 871.67594 34000 -8449.6999 -8449.6999 -8512.9052 -8512.9052 244.61131 244.61131 23381.017 23381.017 -2409.2478 -2409.2478 Loop time of 25.8685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.340 ns/day, 7.186 hours/ns, 38.657 timesteps/s 96.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.747 | 25.747 | 25.747 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024681 | 0.024681 | 0.024681 | 0.0 | 0.10 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.086179 | 0.086179 | 0.086179 | 0.0 | 0.33 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128128.0 ave 128128 max 128128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128128 Ave neighs/atom = 64.064000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.687554284682, Press = -0.655990897673138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8449.6999 -8449.6999 -8512.9052 -8512.9052 244.61131 244.61131 23381.017 23381.017 -2409.2478 -2409.2478 35000 -8445.9182 -8445.9182 -8512.0436 -8512.0436 255.91193 255.91193 23289.239 23289.239 4546.2579 4546.2579 Loop time of 25.7457 on 1 procs for 1000 steps with 2000 atoms Performance: 3.356 ns/day, 7.152 hours/ns, 38.841 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.604 | 25.604 | 25.604 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024915 | 0.024915 | 0.024915 | 0.0 | 0.10 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.10644 | 0.10644 | 0.10644 | 0.0 | 0.41 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128076.0 ave 128076 max 128076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128076 Ave neighs/atom = 64.038000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.662107002237, Press = -0.934551023716358 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8445.9182 -8445.9182 -8512.0436 -8512.0436 255.91193 255.91193 23289.239 23289.239 4546.2579 4546.2579 36000 -8443.6858 -8443.6858 -8510.3349 -8510.3349 257.93879 257.93879 23392.083 23392.083 -2648.5368 -2648.5368 Loop time of 25.7228 on 1 procs for 1000 steps with 2000 atoms Performance: 3.359 ns/day, 7.145 hours/ns, 38.876 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.601 | 25.601 | 25.601 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024849 | 0.024849 | 0.024849 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.086375 | 0.086375 | 0.086375 | 0.0 | 0.34 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128142.0 ave 128142 max 128142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128142 Ave neighs/atom = 64.071000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.646328423083, Press = -1.49692024489498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8443.6858 -8443.6858 -8510.3349 -8510.3349 257.93879 257.93879 23392.083 23392.083 -2648.5368 -2648.5368 37000 -8447.443 -8447.443 -8513.9784 -8513.9784 257.49887 257.49887 23316.385 23316.385 2334.8812 2334.8812 Loop time of 26.326 on 1 procs for 1000 steps with 2000 atoms Performance: 3.282 ns/day, 7.313 hours/ns, 37.985 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.204 | 26.204 | 26.204 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025172 | 0.025172 | 0.025172 | 0.0 | 0.10 Output | 2.85e-05 | 2.85e-05 | 2.85e-05 | 0.0 | 0.00 Modify | 0.085986 | 0.085986 | 0.085986 | 0.0 | 0.33 Other | | 0.0105 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128106.0 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 64.053000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.740762994363, Press = -0.605594572132626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8447.443 -8447.443 -8513.9784 -8513.9784 257.49887 257.49887 23316.385 23316.385 2334.8812 2334.8812 38000 -8445.5438 -8445.5438 -8509.4938 -8509.4938 247.49311 247.49311 23365.096 23365.096 -744.43685 -744.43685 Loop time of 25.8903 on 1 procs for 1000 steps with 2000 atoms Performance: 3.337 ns/day, 7.192 hours/ns, 38.625 timesteps/s 97.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.749 | 25.749 | 25.749 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044825 | 0.044825 | 0.044825 | 0.0 | 0.17 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.08568 | 0.08568 | 0.08568 | 0.0 | 0.33 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128114.0 ave 128114 max 128114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128114 Ave neighs/atom = 64.057000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.735201482973, Press = -2.22666828054958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8445.5438 -8445.5438 -8509.4938 -8509.4938 247.49311 247.49311 23365.096 23365.096 -744.43685 -744.43685 39000 -8447.9074 -8447.9074 -8512.8744 -8512.8744 251.42895 251.42895 23347.84 23347.84 158.11423 158.11423 Loop time of 26.4763 on 1 procs for 1000 steps with 2000 atoms Performance: 3.263 ns/day, 7.355 hours/ns, 37.770 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.349 | 26.349 | 26.349 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024919 | 0.024919 | 0.024919 | 0.0 | 0.09 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.091351 | 0.091351 | 0.091351 | 0.0 | 0.35 Other | | 0.01067 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128094.0 ave 128094 max 128094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128094 Ave neighs/atom = 64.047000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.680778938019, Press = 0.572742044577836 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8447.9074 -8447.9074 -8512.8744 -8512.8744 251.42895 251.42895 23347.84 23347.84 158.11423 158.11423 40000 -8447.8785 -8447.8785 -8512.4074 -8512.4074 249.73332 249.73332 23344.86 23344.86 303.30416 303.30416 Loop time of 26.0287 on 1 procs for 1000 steps with 2000 atoms Performance: 3.319 ns/day, 7.230 hours/ns, 38.419 timesteps/s 97.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.907 | 25.907 | 25.907 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025046 | 0.025046 | 0.025046 | 0.0 | 0.10 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.086136 | 0.086136 | 0.086136 | 0.0 | 0.33 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128112.0 ave 128112 max 128112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128112 Ave neighs/atom = 64.056000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.682083265866, Press = -3.22445408612745 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8447.8785 -8447.8785 -8512.4074 -8512.4074 249.73332 249.73332 23344.86 23344.86 303.30416 303.30416 41000 -8444.2716 -8444.2716 -8511.6266 -8511.6266 260.6707 260.6707 23378.337 23378.337 -1802.6865 -1802.6865 Loop time of 26.1032 on 1 procs for 1000 steps with 2000 atoms Performance: 3.310 ns/day, 7.251 hours/ns, 38.310 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.982 | 25.982 | 25.982 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02493 | 0.02493 | 0.02493 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.085977 | 0.085977 | 0.085977 | 0.0 | 0.33 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128096.0 ave 128096 max 128096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128096 Ave neighs/atom = 64.048000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.715153380559, Press = 1.60421746074148 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8444.2716 -8444.2716 -8511.6266 -8511.6266 260.6707 260.6707 23378.337 23378.337 -1802.6865 -1802.6865 42000 -8446.666 -8446.666 -8510.5903 -8510.5903 247.39364 247.39364 23330.292 23330.292 1680.2621 1680.2621 Loop time of 27.0062 on 1 procs for 1000 steps with 2000 atoms Performance: 3.199 ns/day, 7.502 hours/ns, 37.029 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.884 | 26.884 | 26.884 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025101 | 0.025101 | 0.025101 | 0.0 | 0.09 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.086766 | 0.086766 | 0.086766 | 0.0 | 0.32 Other | | 0.01068 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128100.0 ave 128100 max 128100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128100 Ave neighs/atom = 64.050000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.761373305786, Press = -1.53792507139367 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8446.666 -8446.666 -8510.5903 -8510.5903 247.39364 247.39364 23330.292 23330.292 1680.2621 1680.2621 43000 -8447.1331 -8447.1331 -8511.6506 -8511.6506 249.68947 249.68947 23362.966 23362.966 -849.79591 -849.79591 Loop time of 26.3309 on 1 procs for 1000 steps with 2000 atoms Performance: 3.281 ns/day, 7.314 hours/ns, 37.978 timesteps/s 96.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.209 | 26.209 | 26.209 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024896 | 0.024896 | 0.024896 | 0.0 | 0.09 Output | 2.8e-05 | 2.8e-05 | 2.8e-05 | 0.0 | 0.00 Modify | 0.086328 | 0.086328 | 0.086328 | 0.0 | 0.33 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128118.0 ave 128118 max 128118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128118 Ave neighs/atom = 64.059000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.83503798776, Press = -0.398937358764558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8447.1331 -8447.1331 -8511.6506 -8511.6506 249.68947 249.68947 23362.966 23362.966 -849.79591 -849.79591 44000 -8445.3427 -8445.3427 -8511.4058 -8511.4058 255.67091 255.67091 23346.04 23346.04 473.29164 473.29164 Loop time of 26.126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.307 ns/day, 7.257 hours/ns, 38.276 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.003 | 26.003 | 26.003 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025023 | 0.025023 | 0.025023 | 0.0 | 0.10 Output | 5.76e-05 | 5.76e-05 | 5.76e-05 | 0.0 | 0.00 Modify | 0.087677 | 0.087677 | 0.087677 | 0.0 | 0.34 Other | | 0.01056 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128058.0 ave 128058 max 128058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128058 Ave neighs/atom = 64.029000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.830467293874, Press = -1.02183964667683 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8445.3427 -8445.3427 -8511.4058 -8511.4058 255.67091 255.67091 23346.04 23346.04 473.29164 473.29164 45000 -8447.3828 -8447.3828 -8512.4424 -8512.4424 251.78727 251.78727 23365.089 23365.089 -1084.5344 -1084.5344 Loop time of 26.3705 on 1 procs for 1000 steps with 2000 atoms Performance: 3.276 ns/day, 7.325 hours/ns, 37.921 timesteps/s 95.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.249 | 26.249 | 26.249 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024862 | 0.024862 | 0.024862 | 0.0 | 0.09 Output | 2.97e-05 | 2.97e-05 | 2.97e-05 | 0.0 | 0.00 Modify | 0.086038 | 0.086038 | 0.086038 | 0.0 | 0.33 Other | | 0.01045 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128086.0 ave 128086 max 128086 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128086 Ave neighs/atom = 64.043000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778910266484, Press = -0.653809037945892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8447.3828 -8447.3828 -8512.4424 -8512.4424 251.78727 251.78727 23365.089 23365.089 -1084.5344 -1084.5344 46000 -8447.144 -8447.144 -8512.5587 -8512.5587 253.16201 253.16201 23319.243 23319.243 2357.6792 2357.6792 Loop time of 25.6797 on 1 procs for 1000 steps with 2000 atoms Performance: 3.365 ns/day, 7.133 hours/ns, 38.941 timesteps/s 96.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.559 | 25.559 | 25.559 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024713 | 0.024713 | 0.024713 | 0.0 | 0.10 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.085625 | 0.085625 | 0.085625 | 0.0 | 0.33 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128078.0 ave 128078 max 128078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128078 Ave neighs/atom = 64.039000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.776865647347, Press = -0.870752026990911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8447.144 -8447.144 -8512.5587 -8512.5587 253.16201 253.16201 23319.243 23319.243 2357.6792 2357.6792 47000 -8449.5295 -8449.5295 -8513.0702 -8513.0702 245.90924 245.90924 23387.537 23387.537 -2991.5485 -2991.5485 Loop time of 26.0157 on 1 procs for 1000 steps with 2000 atoms Performance: 3.321 ns/day, 7.227 hours/ns, 38.438 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.894 | 25.894 | 25.894 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024796 | 0.024796 | 0.024796 | 0.0 | 0.10 Output | 2.06e-05 | 2.06e-05 | 2.06e-05 | 0.0 | 0.00 Modify | 0.086672 | 0.086672 | 0.086672 | 0.0 | 0.33 Other | | 0.01047 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128104.0 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.717801591831, Press = -1.2368698647615 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8449.5295 -8449.5295 -8513.0702 -8513.0702 245.90924 245.90924 23387.537 23387.537 -2991.5485 -2991.5485 48000 -8447.2419 -8447.2419 -8511.9602 -8511.9602 250.46653 250.46653 23315.912 23315.912 2577.2562 2577.2562 Loop time of 25.4128 on 1 procs for 1000 steps with 2000 atoms Performance: 3.400 ns/day, 7.059 hours/ns, 39.350 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.292 | 25.292 | 25.292 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024703 | 0.024703 | 0.024703 | 0.0 | 0.10 Output | 2.02e-05 | 2.02e-05 | 2.02e-05 | 0.0 | 0.00 Modify | 0.086234 | 0.086234 | 0.086234 | 0.0 | 0.34 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128088.0 ave 128088 max 128088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128088 Ave neighs/atom = 64.044000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.74446283193, Press = -0.183337272749313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8447.2419 -8447.2419 -8511.9602 -8511.9602 250.46653 250.46653 23315.912 23315.912 2577.2562 2577.2562 49000 -8443.6942 -8443.6942 -8510.271 -8510.271 257.65884 257.65884 23367.516 23367.516 -907.03898 -907.03898 Loop time of 25.9154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.334 ns/day, 7.199 hours/ns, 38.587 timesteps/s 96.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.792 | 25.792 | 25.792 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024862 | 0.024862 | 0.024862 | 0.0 | 0.10 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088306 | 0.088306 | 0.088306 | 0.0 | 0.34 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128134.0 ave 128134 max 128134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128134 Ave neighs/atom = 64.067000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.778271975114, Press = -1.43807514550767 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8443.6942 -8443.6942 -8510.271 -8510.271 257.65884 257.65884 23367.516 23367.516 -907.03898 -907.03898 50000 -8447.0452 -8447.0452 -8512.7934 -8512.7934 254.45233 254.45233 23349.591 23349.591 -70.340731 -70.340731 Loop time of 24.6789 on 1 procs for 1000 steps with 2000 atoms Performance: 3.501 ns/day, 6.855 hours/ns, 40.520 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.557 | 24.557 | 24.557 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024463 | 0.024463 | 0.024463 | 0.0 | 0.10 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.086891 | 0.086891 | 0.086891 | 0.0 | 0.35 Other | | 0.01026 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128128.0 ave 128128 max 128128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128128 Ave neighs/atom = 64.064000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.820811880305, Press = -0.423668697916216 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8447.0452 -8447.0452 -8512.7934 -8512.7934 254.45233 254.45233 23349.591 23349.591 -70.340731 -70.340731 51000 -8443.7403 -8443.7403 -8509.9304 -8509.9304 256.16267 256.16267 23358.915 23358.915 -334.84696 -334.84696 Loop time of 25.021 on 1 procs for 1000 steps with 2000 atoms Performance: 3.453 ns/day, 6.950 hours/ns, 39.966 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.9 | 24.9 | 24.9 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024591 | 0.024591 | 0.024591 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085506 | 0.085506 | 0.085506 | 0.0 | 0.34 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128094.0 ave 128094 max 128094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128094 Ave neighs/atom = 64.047000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873759590181, Press = -0.605778932837862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8443.7403 -8443.7403 -8509.9304 -8509.9304 256.16267 256.16267 23358.915 23358.915 -334.84696 -334.84696 52000 -8445.2064 -8445.2064 -8510.097 -8510.097 251.13307 251.13307 23316.529 23316.529 2744.2533 2744.2533 Loop time of 24.4527 on 1 procs for 1000 steps with 2000 atoms Performance: 3.533 ns/day, 6.792 hours/ns, 40.895 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.334 | 24.334 | 24.334 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024349 | 0.024349 | 0.024349 | 0.0 | 0.10 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.084381 | 0.084381 | 0.084381 | 0.0 | 0.35 Other | | 0.01029 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128098.0 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.884639676218, Press = -0.291307377334534 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8445.2064 -8445.2064 -8510.097 -8510.097 251.13307 251.13307 23316.529 23316.529 2744.2533 2744.2533 53000 -8445.3973 -8445.3973 -8511.9023 -8511.9023 257.38123 257.38123 23386.141 23386.141 -2449.2791 -2449.2791 Loop time of 24.617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.510 ns/day, 6.838 hours/ns, 40.622 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.497 | 24.497 | 24.497 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024465 | 0.024465 | 0.024465 | 0.0 | 0.10 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.085193 | 0.085193 | 0.085193 | 0.0 | 0.35 Other | | 0.01031 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128160.0 ave 128160 max 128160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128160 Ave neighs/atom = 64.080000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.885222360193, Press = -1.53766044200244 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8445.3973 -8445.3973 -8511.9023 -8511.9023 257.38123 257.38123 23386.141 23386.141 -2449.2791 -2449.2791 54000 -8448.4642 -8448.4642 -8512.2283 -8512.2283 246.77367 246.77367 23322.058 23322.058 1925.3052 1925.3052 Loop time of 24.6035 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.645 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.484 | 24.484 | 24.484 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024461 | 0.024461 | 0.024461 | 0.0 | 0.10 Output | 2.74e-05 | 2.74e-05 | 2.74e-05 | 0.0 | 0.00 Modify | 0.084992 | 0.084992 | 0.084992 | 0.0 | 0.35 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128078.0 ave 128078 max 128078 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128078 Ave neighs/atom = 64.039000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.853263013319, Press = 0.486717059876789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -8448.4642 -8448.4642 -8512.2283 -8512.2283 246.77367 246.77367 23322.058 23322.058 1925.3052 1925.3052 55000 -8446.086 -8446.086 -8511.5565 -8511.5565 253.37759 253.37759 23354.267 23354.267 -161.87321 -161.87321 Loop time of 24.9328 on 1 procs for 1000 steps with 2000 atoms Performance: 3.465 ns/day, 6.926 hours/ns, 40.108 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.813 | 24.813 | 24.813 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024537 | 0.024537 | 0.024537 | 0.0 | 0.10 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.085267 | 0.085267 | 0.085267 | 0.0 | 0.34 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122.0 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873220552443, Press = -1.28820453880905 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -8446.086 -8446.086 -8511.5565 -8511.5565 253.37759 253.37759 23354.267 23354.267 -161.87321 -161.87321 56000 -8447.0419 -8447.0419 -8511.2391 -8511.2391 248.44997 248.44997 23347.102 23347.102 324.46641 324.46641 Loop time of 24.6256 on 1 procs for 1000 steps with 2000 atoms Performance: 3.509 ns/day, 6.840 hours/ns, 40.608 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.506 | 24.506 | 24.506 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024556 | 0.024556 | 0.024556 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.084892 | 0.084892 | 0.084892 | 0.0 | 0.34 Other | | 0.01039 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122.0 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.927212755301, Press = -0.171950678653663 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -8447.0419 -8447.0419 -8511.2391 -8511.2391 248.44997 248.44997 23347.102 23347.102 324.46641 324.46641 57000 -8444.6792 -8444.6792 -8510.3692 -8510.3692 254.2273 254.2273 23350.541 23350.541 270.5718 270.5718 Loop time of 24.9703 on 1 procs for 1000 steps with 2000 atoms Performance: 3.460 ns/day, 6.936 hours/ns, 40.048 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.849 | 24.849 | 24.849 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024817 | 0.024817 | 0.024817 | 0.0 | 0.10 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.086397 | 0.086397 | 0.086397 | 0.0 | 0.35 Other | | 0.01042 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122.0 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.944088048591, Press = -0.927525868294622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -8444.6792 -8444.6792 -8510.3692 -8510.3692 254.2273 254.2273 23350.541 23350.541 270.5718 270.5718 58000 -8447.3555 -8447.3555 -8513.0112 -8513.0112 254.09423 254.09423 23352.032 23352.032 -240.19972 -240.19972 Loop time of 24.5863 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.673 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.466 | 24.466 | 24.466 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024392 | 0.024392 | 0.024392 | 0.0 | 0.10 Output | 1.97e-05 | 1.97e-05 | 1.97e-05 | 0.0 | 0.00 Modify | 0.085127 | 0.085127 | 0.085127 | 0.0 | 0.35 Other | | 0.01027 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128124.0 ave 128124 max 128124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128124 Ave neighs/atom = 64.062000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909434535155, Press = -0.50567499190892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -8447.3555 -8447.3555 -8513.0112 -8513.0112 254.09423 254.09423 23352.032 23352.032 -240.19972 -240.19972 59000 -8448.0444 -8448.0444 -8512.137 -8512.137 248.04513 248.04513 23340.148 23340.148 689.63548 689.63548 Loop time of 24.6887 on 1 procs for 1000 steps with 2000 atoms Performance: 3.500 ns/day, 6.858 hours/ns, 40.504 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.569 | 24.569 | 24.569 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024391 | 0.024391 | 0.024391 | 0.0 | 0.10 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.085005 | 0.085005 | 0.085005 | 0.0 | 0.34 Other | | 0.01044 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128098.0 ave 128098 max 128098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128098 Ave neighs/atom = 64.049000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.898929785577, Press = -0.911372896851937 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -8448.0444 -8448.0444 -8512.137 -8512.137 248.04513 248.04513 23340.148 23340.148 689.63548 689.63548 60000 -8444.787 -8444.787 -8509.3488 -8509.3488 249.86101 249.86101 23361.188 23361.188 -396.22199 -396.22199 Loop time of 24.5799 on 1 procs for 1000 steps with 2000 atoms Performance: 3.515 ns/day, 6.828 hours/ns, 40.684 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.46 | 24.46 | 24.46 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024662 | 0.024662 | 0.024662 | 0.0 | 0.10 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.084776 | 0.084776 | 0.084776 | 0.0 | 0.34 Other | | 0.01037 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128148.0 ave 128148 max 128148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128148 Ave neighs/atom = 64.074000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.887128898692, Press = -0.464107619567049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -8444.787 -8444.787 -8509.3488 -8509.3488 249.86101 249.86101 23361.188 23361.188 -396.22199 -396.22199 61000 -8445.1688 -8445.1688 -8510.7678 -8510.7678 253.87518 253.87518 23348.125 23348.125 350.45922 350.45922 Loop time of 24.5484 on 1 procs for 1000 steps with 2000 atoms Performance: 3.520 ns/day, 6.819 hours/ns, 40.736 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.429 | 24.429 | 24.429 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024526 | 0.024526 | 0.024526 | 0.0 | 0.10 Output | 2.18e-05 | 2.18e-05 | 2.18e-05 | 0.0 | 0.00 Modify | 0.084622 | 0.084622 | 0.084622 | 0.0 | 0.34 Other | | 0.01034 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128104.0 ave 128104 max 128104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128104 Ave neighs/atom = 64.052000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.88741730255, Press = -0.866570509338396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -8445.1688 -8445.1688 -8510.7678 -8510.7678 253.87518 253.87518 23348.125 23348.125 350.45922 350.45922 62000 -8446.5422 -8446.5422 -8511.8164 -8511.8164 252.61802 252.61802 23370.748 23370.748 -1440.214 -1440.214 Loop time of 24.5809 on 1 procs for 1000 steps with 2000 atoms Performance: 3.515 ns/day, 6.828 hours/ns, 40.682 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.462 | 24.462 | 24.462 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024394 | 0.024394 | 0.024394 | 0.0 | 0.10 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.084538 | 0.084538 | 0.084538 | 0.0 | 0.34 Other | | 0.01025 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128136.0 ave 128136 max 128136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128136 Ave neighs/atom = 64.068000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.936319390526, Press = -0.460581647563207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -8446.5422 -8446.5422 -8511.8164 -8511.8164 252.61802 252.61802 23370.748 23370.748 -1440.214 -1440.214 63000 -8446.4903 -8446.4903 -8511.9421 -8511.9421 253.30522 253.30522 23313.735 23313.735 2721.1031 2721.1031 Loop time of 24.635 on 1 procs for 1000 steps with 2000 atoms Performance: 3.507 ns/day, 6.843 hours/ns, 40.593 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.515 | 24.515 | 24.515 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024606 | 0.024606 | 0.024606 | 0.0 | 0.10 Output | 2.16e-05 | 2.16e-05 | 2.16e-05 | 0.0 | 0.00 Modify | 0.085296 | 0.085296 | 0.085296 | 0.0 | 0.35 Other | | 0.01026 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128122.0 ave 128122 max 128122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128122 Ave neighs/atom = 64.061000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.93767062163, Press = -0.448126498071605 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -8446.4903 -8446.4903 -8511.9421 -8511.9421 253.30522 253.30522 23313.735 23313.735 2721.1031 2721.1031 64000 -8443.6311 -8443.6311 -8510.6812 -8510.6812 259.49082 259.49082 23395.955 23395.955 -3030.5584 -3030.5584 Loop time of 24.7209 on 1 procs for 1000 steps with 2000 atoms Performance: 3.495 ns/day, 6.867 hours/ns, 40.452 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.601 | 24.601 | 24.601 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024557 | 0.024557 | 0.024557 | 0.0 | 0.10 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.084956 | 0.084956 | 0.084956 | 0.0 | 0.34 Other | | 0.01028 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128142.0 ave 128142 max 128142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128142 Ave neighs/atom = 64.071000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.949931150832, Press = -1.13280525910915 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -8443.6311 -8443.6311 -8510.6812 -8510.6812 259.49082 259.49082 23395.955 23395.955 -3030.5584 -3030.5584 65000 -8447.3483 -8447.3483 -8511.7492 -8511.7492 249.23826 249.23826 23320.009 23320.009 2166.9541 2166.9541 Loop time of 24.9328 on 1 procs for 1000 steps with 2000 atoms Performance: 3.465 ns/day, 6.926 hours/ns, 40.108 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.812 | 24.812 | 24.812 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024547 | 0.024547 | 0.024547 | 0.0 | 0.10 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.085415 | 0.085415 | 0.085415 | 0.0 | 0.34 Other | | 0.01038 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128106.0 ave 128106 max 128106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128106 Ave neighs/atom = 64.053000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23351.0933729469 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0