# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.4522534608840942*${_u_distance} variable latticeconst_converted equal 3.4522534608840942*1 lattice bcc ${latticeconst_converted} lattice bcc 3.45225346088409 Lattice spacing in x,y,z = 3.4522535 3.4522535 3.4522535 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (34.522535 34.522535 34.522535) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 6.941*${_u_mass} variable mass_converted equal 6.941*1 kim_interactions Li #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_CuiGaoCui_2012_LiSi__MO_557492625287_000 pair_coeff * * Li #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 6.941 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 41144.1430241516 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41144.1430241516/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 41144.1430241516/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 41144.1430241516/(1*1*${_u_distance}) variable V0_metal equal 41144.1430241516/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 41144.1430241516*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 41144.1430241516 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*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 313.15 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 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 11 11 11 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -3213.681 -3213.681 -3294.5961 -3294.5961 313.15 313.15 41144.143 41144.143 2100.5917 2100.5917 1000 -3128.5028 -3128.5028 -3208.7277 -3208.7277 310.47839 310.47839 42969.359 42969.359 205.70793 205.70793 Loop time of 39.8823 on 1 procs for 1000 steps with 2000 atoms Performance: 2.166 ns/day, 11.078 hours/ns, 25.074 timesteps/s 69.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.581 | 39.581 | 39.581 | 0.0 | 99.25 Neigh | 0.15769 | 0.15769 | 0.15769 | 0.0 | 0.40 Comm | 0.043608 | 0.043608 | 0.043608 | 0.0 | 0.11 Output | 4.77e-05 | 4.77e-05 | 4.77e-05 | 0.0 | 0.00 Modify | 0.08932 | 0.08932 | 0.08932 | 0.0 | 0.22 Other | | 0.01024 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119130.0 ave 119130 max 119130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119130 Ave neighs/atom = 59.565000 Neighbor list builds = 22 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -3128.5028 -3128.5028 -3208.7277 -3208.7277 310.47839 310.47839 42969.359 42969.359 205.70793 205.70793 2000 -3134.3674 -3134.3674 -3216.5127 -3216.5127 317.91099 317.91099 42973.308 42973.308 -49.325723 -49.325723 Loop time of 39.3178 on 1 procs for 1000 steps with 2000 atoms Performance: 2.197 ns/day, 10.922 hours/ns, 25.434 timesteps/s 71.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.947 | 38.947 | 38.947 | 0.0 | 99.06 Neigh | 0.17967 | 0.17967 | 0.17967 | 0.0 | 0.46 Comm | 0.023688 | 0.023688 | 0.023688 | 0.0 | 0.06 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.13617 | 0.13617 | 0.13617 | 0.0 | 0.35 Other | | 0.03104 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119040.0 ave 119040 max 119040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119040 Ave neighs/atom = 59.520000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -3134.3674 -3134.3674 -3216.5127 -3216.5127 317.91099 317.91099 42973.308 42973.308 -49.325723 -49.325723 3000 -3127.919 -3127.919 -3208.9761 -3208.9761 313.69954 313.69954 43149.15 43149.15 -278.9654 -278.9654 Loop time of 39.4181 on 1 procs for 1000 steps with 2000 atoms Performance: 2.192 ns/day, 10.949 hours/ns, 25.369 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.072 | 39.072 | 39.072 | 0.0 | 99.12 Neigh | 0.15546 | 0.15546 | 0.15546 | 0.0 | 0.39 Comm | 0.023334 | 0.023334 | 0.023334 | 0.0 | 0.06 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.15756 | 0.15756 | 0.15756 | 0.0 | 0.40 Other | | 0.009935 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3176.00 ave 3176 max 3176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118922.0 ave 118922 max 118922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118922 Ave neighs/atom = 59.461000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -3127.919 -3127.919 -3208.9761 -3208.9761 313.69954 313.69954 43149.15 43149.15 -278.9654 -278.9654 4000 -3133.2929 -3133.2929 -3215.0696 -3215.0696 316.48422 316.48422 42948.534 42948.534 2.9228501 2.9228501 Loop time of 36.7057 on 1 procs for 1000 steps with 2000 atoms Performance: 2.354 ns/day, 10.196 hours/ns, 27.244 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.383 | 36.383 | 36.383 | 0.0 | 99.12 Neigh | 0.16271 | 0.16271 | 0.16271 | 0.0 | 0.44 Comm | 0.023165 | 0.023165 | 0.023165 | 0.0 | 0.06 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.12672 | 0.12672 | 0.12672 | 0.0 | 0.35 Other | | 0.0101 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128.00 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119132.0 ave 119132 max 119132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119132 Ave neighs/atom = 59.566000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -3133.2929 -3133.2929 -3215.0696 -3215.0696 316.48422 316.48422 42948.534 42948.534 2.9228501 2.9228501 5000 -3128.011 -3128.011 -3210.826 -3210.826 320.50254 320.50254 43021.501 43021.501 -20.655084 -20.655084 Loop time of 41.558 on 1 procs for 1000 steps with 2000 atoms Performance: 2.079 ns/day, 11.544 hours/ns, 24.063 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 41.223 | 41.223 | 41.223 | 0.0 | 99.19 Neigh | 0.15402 | 0.15402 | 0.15402 | 0.0 | 0.37 Comm | 0.043698 | 0.043698 | 0.043698 | 0.0 | 0.11 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.12733 | 0.12733 | 0.12733 | 0.0 | 0.31 Other | | 0.01015 | | | 0.02 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3156.00 ave 3156 max 3156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119118.0 ave 119118 max 119118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119118 Ave neighs/atom = 59.559000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 317.729237602369, Press = -38.3875185963655 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -3128.011 -3128.011 -3210.826 -3210.826 320.50254 320.50254 43021.501 43021.501 -20.655084 -20.655084 6000 -3131.5846 -3131.5846 -3213.6786 -3213.6786 317.71239 317.71239 42872.452 42872.452 304.52968 304.52968 Loop time of 38.2609 on 1 procs for 1000 steps with 2000 atoms Performance: 2.258 ns/day, 10.628 hours/ns, 26.136 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.927 | 37.927 | 37.927 | 0.0 | 99.13 Neigh | 0.14379 | 0.14379 | 0.14379 | 0.0 | 0.38 Comm | 0.043566 | 0.043566 | 0.043566 | 0.0 | 0.11 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.13712 | 0.13712 | 0.13712 | 0.0 | 0.36 Other | | 0.009784 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119076.0 ave 119076 max 119076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119076 Ave neighs/atom = 59.538000 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 315.836145303248, Press = 12.4227139530256 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -3131.5846 -3131.5846 -3213.6786 -3213.6786 317.71239 317.71239 42872.452 42872.452 304.52968 304.52968 7000 -3133.6656 -3133.6656 -3213.8973 -3213.8973 310.50515 310.50515 42981.972 42981.972 -47.466489 -47.466489 Loop time of 37.2411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.320 ns/day, 10.345 hours/ns, 26.852 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.97 | 36.97 | 36.97 | 0.0 | 99.27 Neigh | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.40 Comm | 0.022598 | 0.022598 | 0.022598 | 0.0 | 0.06 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.090438 | 0.090438 | 0.090438 | 0.0 | 0.24 Other | | 0.009623 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3149.00 ave 3149 max 3149 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119116.0 ave 119116 max 119116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119116 Ave neighs/atom = 59.558000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.091358835968, Press = 26.3628386090626 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -3133.6656 -3133.6656 -3213.8973 -3213.8973 310.50515 310.50515 42981.972 42981.972 -47.466489 -47.466489 8000 -3135.7369 -3135.7369 -3213.54 -3213.54 301.10608 301.10608 43047.104 43047.104 -318.92321 -318.92321 Loop time of 35.2535 on 1 procs for 1000 steps with 2000 atoms Performance: 2.451 ns/day, 9.793 hours/ns, 28.366 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.954 | 34.954 | 34.954 | 0.0 | 99.15 Neigh | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.34 Comm | 0.039049 | 0.039049 | 0.039049 | 0.0 | 0.11 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.11101 | 0.11101 | 0.11101 | 0.0 | 0.31 Other | | 0.02976 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3130.00 ave 3130 max 3130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118970.0 ave 118970 max 118970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118970 Ave neighs/atom = 59.485000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.107413654655, Press = 2.38215315645084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -3135.7369 -3135.7369 -3213.54 -3213.54 301.10608 301.10608 43047.104 43047.104 -318.92321 -318.92321 9000 -3129.7336 -3129.7336 -3209.966 -3209.966 310.50784 310.50784 43119.126 43119.126 -258.88552 -258.88552 Loop time of 41.1518 on 1 procs for 1000 steps with 2000 atoms Performance: 2.100 ns/day, 11.431 hours/ns, 24.300 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.857 | 40.857 | 40.857 | 0.0 | 99.28 Neigh | 0.16365 | 0.16365 | 0.16365 | 0.0 | 0.40 Comm | 0.025263 | 0.025263 | 0.025263 | 0.0 | 0.06 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.095356 | 0.095356 | 0.095356 | 0.0 | 0.23 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128.00 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119082.0 ave 119082 max 119082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119082 Ave neighs/atom = 59.541000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.44909139619, Press = 0.245771108317929 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -3129.7336 -3129.7336 -3209.966 -3209.966 310.50784 310.50784 43119.126 43119.126 -258.88552 -258.88552 10000 -3131.4788 -3131.4788 -3210.4792 -3210.4792 305.73994 305.73994 43294.907 43294.907 -797.55045 -797.55045 Loop time of 38.3716 on 1 procs for 1000 steps with 2000 atoms Performance: 2.252 ns/day, 10.659 hours/ns, 26.061 timesteps/s 74.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.051 | 38.051 | 38.051 | 0.0 | 99.16 Neigh | 0.15543 | 0.15543 | 0.15543 | 0.0 | 0.41 Comm | 0.023477 | 0.023477 | 0.023477 | 0.0 | 0.06 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.13193 | 0.13193 | 0.13193 | 0.0 | 0.34 Other | | 0.009911 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118848.0 ave 118848 max 118848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118848 Ave neighs/atom = 59.424000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.23679739252, Press = -8.32856307159675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -3131.4788 -3131.4788 -3210.4792 -3210.4792 305.73994 305.73994 43294.907 43294.907 -797.55045 -797.55045 11000 -3132.7373 -3132.7373 -3213.2937 -3213.2937 311.7617 311.7617 42964.392 42964.392 -13.974793 -13.974793 Loop time of 40.1233 on 1 procs for 1000 steps with 2000 atoms Performance: 2.153 ns/day, 11.145 hours/ns, 24.923 timesteps/s 70.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.72 | 39.72 | 39.72 | 0.0 | 98.99 Neigh | 0.20905 | 0.20905 | 0.20905 | 0.0 | 0.52 Comm | 0.043338 | 0.043338 | 0.043338 | 0.0 | 0.11 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.12113 | 0.12113 | 0.12113 | 0.0 | 0.30 Other | | 0.02979 | | | 0.07 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118998.0 ave 118998 max 118998 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118998 Ave neighs/atom = 59.499000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.152496961843, Press = -9.60502985186405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -3132.7373 -3132.7373 -3213.2937 -3213.2937 311.7617 311.7617 42964.392 42964.392 -13.974793 -13.974793 12000 -3128.3756 -3128.3756 -3210.1814 -3210.1814 316.5971 316.5971 42912.208 42912.208 347.38001 347.38001 Loop time of 38.7326 on 1 procs for 1000 steps with 2000 atoms Performance: 2.231 ns/day, 10.759 hours/ns, 25.818 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.411 | 38.411 | 38.411 | 0.0 | 99.17 Neigh | 0.1779 | 0.1779 | 0.1779 | 0.0 | 0.46 Comm | 0.022826 | 0.022826 | 0.022826 | 0.0 | 0.06 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.11077 | 0.11077 | 0.11077 | 0.0 | 0.29 Other | | 0.009801 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159.00 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119234.0 ave 119234 max 119234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119234 Ave neighs/atom = 59.617000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.20785893017, Press = -0.948175472911215 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -3128.3756 -3128.3756 -3210.1814 -3210.1814 316.5971 316.5971 42912.208 42912.208 347.38001 347.38001 13000 -3132.9523 -3132.9523 -3212.0457 -3212.0457 306.09951 306.09951 42815.778 42815.778 412.61565 412.61565 Loop time of 37.6996 on 1 procs for 1000 steps with 2000 atoms Performance: 2.292 ns/day, 10.472 hours/ns, 26.525 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.261 | 37.261 | 37.261 | 0.0 | 98.84 Neigh | 0.26745 | 0.26745 | 0.26745 | 0.0 | 0.71 Comm | 0.030762 | 0.030762 | 0.030762 | 0.0 | 0.08 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.13113 | 0.13113 | 0.13113 | 0.0 | 0.35 Other | | 0.009677 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3191.00 ave 3191 max 3191 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119278.0 ave 119278 max 119278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119278 Ave neighs/atom = 59.639000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.511139177931, Press = -1.25263889899884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -3132.9523 -3132.9523 -3212.0457 -3212.0457 306.09951 306.09951 42815.778 42815.778 412.61565 412.61565 14000 -3128.8022 -3128.8022 -3212.492 -3212.492 323.88818 323.88818 42932.564 42932.564 215.25348 215.25348 Loop time of 36.814 on 1 procs for 1000 steps with 2000 atoms Performance: 2.347 ns/day, 10.226 hours/ns, 27.164 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.485 | 36.485 | 36.485 | 0.0 | 99.11 Neigh | 0.13418 | 0.13418 | 0.13418 | 0.0 | 0.36 Comm | 0.033254 | 0.033254 | 0.033254 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.15154 | 0.15154 | 0.15154 | 0.0 | 0.41 Other | | 0.01 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3161.00 ave 3161 max 3161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119206.0 ave 119206 max 119206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119206 Ave neighs/atom = 59.603000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.69677682671, Press = -0.711447127860281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -3128.8022 -3128.8022 -3212.492 -3212.492 323.88818 323.88818 42932.564 42932.564 215.25348 215.25348 15000 -3136.2726 -3136.2726 -3213.6187 -3213.6187 299.33734 299.33734 42837.605 42837.605 259.46784 259.46784 Loop time of 36.2946 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.082 hours/ns, 27.552 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.001 | 36.001 | 36.001 | 0.0 | 99.19 Neigh | 0.16321 | 0.16321 | 0.16321 | 0.0 | 0.45 Comm | 0.026862 | 0.026862 | 0.026862 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.094025 | 0.094025 | 0.094025 | 0.0 | 0.26 Other | | 0.009913 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3185.00 ave 3185 max 3185 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119196.0 ave 119196 max 119196 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119196 Ave neighs/atom = 59.598000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.52875212573, Press = 3.00894397570069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -3136.2726 -3136.2726 -3213.6187 -3213.6187 299.33734 299.33734 42837.605 42837.605 259.46784 259.46784 16000 -3130.7175 -3130.7175 -3211.3218 -3211.3218 311.94699 311.94699 42990.64 42990.64 56.318367 56.318367 Loop time of 37.3957 on 1 procs for 1000 steps with 2000 atoms Performance: 2.310 ns/day, 10.388 hours/ns, 26.741 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.133 | 37.133 | 37.133 | 0.0 | 99.30 Neigh | 0.13888 | 0.13888 | 0.13888 | 0.0 | 0.37 Comm | 0.023335 | 0.023335 | 0.023335 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090622 | 0.090622 | 0.090622 | 0.0 | 0.24 Other | | 0.009856 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3183.00 ave 3183 max 3183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119098.0 ave 119098 max 119098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119098 Ave neighs/atom = 59.549000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.386547575462, Press = 4.03713285521467 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -3130.7175 -3130.7175 -3211.3218 -3211.3218 311.94699 311.94699 42990.64 42990.64 56.318367 56.318367 17000 -3133.5795 -3133.5795 -3215.1214 -3215.1214 315.57565 315.57565 43085.315 43085.315 -477.40978 -477.40978 Loop time of 34.9078 on 1 procs for 1000 steps with 2000 atoms Performance: 2.475 ns/day, 9.697 hours/ns, 28.647 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.624 | 34.624 | 34.624 | 0.0 | 99.19 Neigh | 0.16108 | 0.16108 | 0.16108 | 0.0 | 0.46 Comm | 0.022914 | 0.022914 | 0.022914 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.090197 | 0.090197 | 0.090197 | 0.0 | 0.26 Other | | 0.00963 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118.00 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012.0 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.635184225278, Press = -0.0133989304500991 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -3133.5795 -3133.5795 -3215.1214 -3215.1214 315.57565 315.57565 43085.315 43085.315 -477.40978 -477.40978 18000 -3129.4689 -3129.4689 -3209.5237 -3209.5237 309.82036 309.82036 43263.785 43263.785 -578.6516 -578.6516 Loop time of 35.4018 on 1 procs for 1000 steps with 2000 atoms Performance: 2.441 ns/day, 9.834 hours/ns, 28.247 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.099 | 35.099 | 35.099 | 0.0 | 99.14 Neigh | 0.15823 | 0.15823 | 0.15823 | 0.0 | 0.45 Comm | 0.023465 | 0.023465 | 0.023465 | 0.0 | 0.07 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.11193 | 0.11193 | 0.11193 | 0.0 | 0.32 Other | | 0.009668 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3150.00 ave 3150 max 3150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118820.0 ave 118820 max 118820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118820 Ave neighs/atom = 59.410000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.538520819425, Press = -3.31532153153157 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -3129.4689 -3129.4689 -3209.5237 -3209.5237 309.82036 309.82036 43263.785 43263.785 -578.6516 -578.6516 19000 -3129.9563 -3129.9563 -3212.263 -3212.263 318.5353 318.5353 42985.737 42985.737 47.449787 47.449787 Loop time of 34.4377 on 1 procs for 1000 steps with 2000 atoms Performance: 2.509 ns/day, 9.566 hours/ns, 29.038 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.101 | 34.101 | 34.101 | 0.0 | 99.02 Neigh | 0.16267 | 0.16267 | 0.16267 | 0.0 | 0.47 Comm | 0.023204 | 0.023204 | 0.023204 | 0.0 | 0.07 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.14114 | 0.14114 | 0.14114 | 0.0 | 0.41 Other | | 0.00968 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124.00 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118978.0 ave 118978 max 118978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118978 Ave neighs/atom = 59.489000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.485171512433, Press = -0.784646095526234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -3129.9563 -3129.9563 -3212.263 -3212.263 318.5353 318.5353 42985.737 42985.737 47.449787 47.449787 20000 -3129.4332 -3129.4332 -3211.9261 -3211.9261 319.2563 319.2563 43056.578 43056.578 -63.290369 -63.290369 Loop time of 35.3572 on 1 procs for 1000 steps with 2000 atoms Performance: 2.444 ns/day, 9.821 hours/ns, 28.283 timesteps/s 79.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.031 | 35.031 | 35.031 | 0.0 | 99.08 Neigh | 0.17727 | 0.17727 | 0.17727 | 0.0 | 0.50 Comm | 0.042781 | 0.042781 | 0.042781 | 0.0 | 0.12 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.096118 | 0.096118 | 0.096118 | 0.0 | 0.27 Other | | 0.009984 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143.00 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119198.0 ave 119198 max 119198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119198 Ave neighs/atom = 59.599000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.557741100108, Press = 0.049098676274425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -3129.4332 -3129.4332 -3211.9261 -3211.9261 319.2563 319.2563 43056.578 43056.578 -63.290369 -63.290369 21000 -3133.7857 -3133.7857 -3213.4991 -3213.4991 308.49897 308.49897 42989.311 42989.311 -67.639991 -67.639991 Loop time of 35.1459 on 1 procs for 1000 steps with 2000 atoms Performance: 2.458 ns/day, 9.763 hours/ns, 28.453 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.882 | 34.882 | 34.882 | 0.0 | 99.25 Neigh | 0.13992 | 0.13992 | 0.13992 | 0.0 | 0.40 Comm | 0.023235 | 0.023235 | 0.023235 | 0.0 | 0.07 Output | 5.33e-05 | 5.33e-05 | 5.33e-05 | 0.0 | 0.00 Modify | 0.091304 | 0.091304 | 0.091304 | 0.0 | 0.26 Other | | 0.009685 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3125.00 ave 3125 max 3125 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119064.0 ave 119064 max 119064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119064 Ave neighs/atom = 59.532000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.453671179627, Press = -0.0763897069177272 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -3133.7857 -3133.7857 -3213.4991 -3213.4991 308.49897 308.49897 42989.311 42989.311 -67.639991 -67.639991 22000 -3130.4411 -3130.4411 -3211.4944 -3211.4944 313.68438 313.68438 43060.414 43060.414 -112.90368 -112.90368 Loop time of 34.7944 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.665 hours/ns, 28.740 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.517 | 34.517 | 34.517 | 0.0 | 99.20 Neigh | 0.15413 | 0.15413 | 0.15413 | 0.0 | 0.44 Comm | 0.022545 | 0.022545 | 0.022545 | 0.0 | 0.06 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.090827 | 0.090827 | 0.090827 | 0.0 | 0.26 Other | | 0.009899 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3116.00 ave 3116 max 3116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118932.0 ave 118932 max 118932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118932 Ave neighs/atom = 59.466000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.459231954776, Press = -1.18148129444439 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -3130.4411 -3130.4411 -3211.4944 -3211.4944 313.68438 313.68438 43060.414 43060.414 -112.90368 -112.90368 23000 -3134.0619 -3134.0619 -3214.7746 -3214.7746 312.36625 312.36625 42938.38 42938.38 -22.061411 -22.061411 Loop time of 33.8884 on 1 procs for 1000 steps with 2000 atoms Performance: 2.550 ns/day, 9.413 hours/ns, 29.509 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.613 | 33.613 | 33.613 | 0.0 | 99.19 Neigh | 0.14184 | 0.14184 | 0.14184 | 0.0 | 0.42 Comm | 0.023095 | 0.023095 | 0.023095 | 0.0 | 0.07 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.10028 | 0.10028 | 0.10028 | 0.0 | 0.30 Other | | 0.009737 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3174.00 ave 3174 max 3174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119106.0 ave 119106 max 119106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119106 Ave neighs/atom = 59.553000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.345779122839, Press = -1.96544991658094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -3134.0619 -3134.0619 -3214.7746 -3214.7746 312.36625 312.36625 42938.38 42938.38 -22.061411 -22.061411 24000 -3129.4556 -3129.4556 -3209.8308 -3209.8308 311.06049 311.06049 42964.848 42964.848 191.9912 191.9912 Loop time of 33.0411 on 1 procs for 1000 steps with 2000 atoms Performance: 2.615 ns/day, 9.178 hours/ns, 30.265 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.779 | 32.779 | 32.779 | 0.0 | 99.21 Neigh | 0.11733 | 0.11733 | 0.11733 | 0.0 | 0.36 Comm | 0.02331 | 0.02331 | 0.02331 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11165 | 0.11165 | 0.11165 | 0.0 | 0.34 Other | | 0.009685 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3136.00 ave 3136 max 3136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119116.0 ave 119116 max 119116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119116 Ave neighs/atom = 59.558000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.308450538541, Press = -2.60256963150389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -3129.4556 -3129.4556 -3209.8308 -3209.8308 311.06049 311.06049 42964.848 42964.848 191.9912 191.9912 25000 -3128.4091 -3128.4091 -3210.3341 -3210.3341 317.05828 317.05828 42894.725 42894.725 366.24892 366.24892 Loop time of 33.0666 on 1 procs for 1000 steps with 2000 atoms Performance: 2.613 ns/day, 9.185 hours/ns, 30.242 timesteps/s 85.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.706 | 32.706 | 32.706 | 0.0 | 98.91 Neigh | 0.17341 | 0.17341 | 0.17341 | 0.0 | 0.52 Comm | 0.023109 | 0.023109 | 0.023109 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.15384 | 0.15384 | 0.15384 | 0.0 | 0.47 Other | | 0.009779 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3145.00 ave 3145 max 3145 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119330.0 ave 119330 max 119330 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119330 Ave neighs/atom = 59.665000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.325335269747, Press = -0.245094680787953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -3128.4091 -3128.4091 -3210.3341 -3210.3341 317.05828 317.05828 42894.725 42894.725 366.24892 366.24892 26000 -3130.3291 -3130.3291 -3210.555 -3210.555 310.48263 310.48263 42992.97 42992.97 36.161208 36.161208 Loop time of 34.1314 on 1 procs for 1000 steps with 2000 atoms Performance: 2.531 ns/day, 9.481 hours/ns, 29.299 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.815 | 33.815 | 33.815 | 0.0 | 99.07 Neigh | 0.1503 | 0.1503 | 0.1503 | 0.0 | 0.44 Comm | 0.023186 | 0.023186 | 0.023186 | 0.0 | 0.07 Output | 7.24e-05 | 7.24e-05 | 7.24e-05 | 0.0 | 0.00 Modify | 0.11272 | 0.11272 | 0.11272 | 0.0 | 0.33 Other | | 0.02973 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3212.00 ave 3212 max 3212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119214.0 ave 119214 max 119214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119214 Ave neighs/atom = 59.607000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.296756994111, Press = 2.32370816598287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -3130.3291 -3130.3291 -3210.555 -3210.555 310.48263 310.48263 42992.97 42992.97 36.161208 36.161208 27000 -3132.4977 -3132.4977 -3210.1591 -3210.1591 300.55795 300.55795 43165.227 43165.227 -480.63094 -480.63094 Loop time of 31.2089 on 1 procs for 1000 steps with 2000 atoms Performance: 2.768 ns/day, 8.669 hours/ns, 32.042 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.945 | 30.945 | 30.945 | 0.0 | 99.15 Neigh | 0.14042 | 0.14042 | 0.14042 | 0.0 | 0.45 Comm | 0.023196 | 0.023196 | 0.023196 | 0.0 | 0.07 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.090847 | 0.090847 | 0.090847 | 0.0 | 0.29 Other | | 0.009825 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3118.00 ave 3118 max 3118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118968.0 ave 118968 max 118968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118968 Ave neighs/atom = 59.484000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.428581080342, Press = 0.616666810354724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -3132.4977 -3132.4977 -3210.1591 -3210.1591 300.55795 300.55795 43165.227 43165.227 -480.63094 -480.63094 28000 -3131.9345 -3131.9345 -3213.0363 -3213.0363 313.87236 313.87236 43259.61 43259.61 -795.79125 -795.79125 Loop time of 30.7495 on 1 procs for 1000 steps with 2000 atoms Performance: 2.810 ns/day, 8.542 hours/ns, 32.521 timesteps/s 91.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.486 | 30.486 | 30.486 | 0.0 | 99.14 Neigh | 0.12044 | 0.12044 | 0.12044 | 0.0 | 0.39 Comm | 0.022866 | 0.022866 | 0.022866 | 0.0 | 0.07 Output | 3.14e-05 | 3.14e-05 | 3.14e-05 | 0.0 | 0.00 Modify | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.36 Other | | 0.00977 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3137.00 ave 3137 max 3137 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118876.0 ave 118876 max 118876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118876 Ave neighs/atom = 59.438000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.468092994329, Press = -1.31609146708764 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -3131.9345 -3131.9345 -3213.0363 -3213.0363 313.87236 313.87236 43259.61 43259.61 -795.79125 -795.79125 29000 -3134.511 -3134.511 -3213.5634 -3213.5634 305.94117 305.94117 42904.607 42904.607 118.22592 118.22592 Loop time of 30.472 on 1 procs for 1000 steps with 2000 atoms Performance: 2.835 ns/day, 8.464 hours/ns, 32.817 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.208 | 30.208 | 30.208 | 0.0 | 99.13 Neigh | 0.14006 | 0.14006 | 0.14006 | 0.0 | 0.46 Comm | 0.022827 | 0.022827 | 0.022827 | 0.0 | 0.07 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.09169 | 0.09169 | 0.09169 | 0.0 | 0.30 Other | | 0.00973 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3131.00 ave 3131 max 3131 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119052.0 ave 119052 max 119052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119052 Ave neighs/atom = 59.526000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.448516273002, Press = -1.82314384791434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -3134.511 -3134.511 -3213.5634 -3213.5634 305.94117 305.94117 42904.607 42904.607 118.22592 118.22592 30000 -3130.9102 -3130.9102 -3213.3186 -3213.3186 318.92915 318.92915 42917.256 42917.256 174.93363 174.93363 Loop time of 31.282 on 1 procs for 1000 steps with 2000 atoms Performance: 2.762 ns/day, 8.689 hours/ns, 31.967 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.987 | 30.987 | 30.987 | 0.0 | 99.06 Neigh | 0.17032 | 0.17032 | 0.17032 | 0.0 | 0.54 Comm | 0.023015 | 0.023015 | 0.023015 | 0.0 | 0.07 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091985 | 0.091985 | 0.091985 | 0.0 | 0.29 Other | | 0.009739 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3193.00 ave 3193 max 3193 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119074.0 ave 119074 max 119074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119074 Ave neighs/atom = 59.537000 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.473394710042, Press = -1.63780446743277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -3130.9102 -3130.9102 -3213.3186 -3213.3186 318.92915 318.92915 42917.256 42917.256 174.93363 174.93363 31000 -3128.348 -3128.348 -3210.866 -3210.866 319.35331 319.35331 43030.026 43030.026 -44.020878 -44.020878 Loop time of 31.1746 on 1 procs for 1000 steps with 2000 atoms Performance: 2.771 ns/day, 8.660 hours/ns, 32.077 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.938 | 30.938 | 30.938 | 0.0 | 99.24 Neigh | 0.11446 | 0.11446 | 0.11446 | 0.0 | 0.37 Comm | 0.022791 | 0.022791 | 0.022791 | 0.0 | 0.07 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.089904 | 0.089904 | 0.089904 | 0.0 | 0.29 Other | | 0.009688 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119060.0 ave 119060 max 119060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119060 Ave neighs/atom = 59.530000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.488614623506, Press = 0.122869782470906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -3128.348 -3128.348 -3210.866 -3210.866 319.35331 319.35331 43030.026 43030.026 -44.020878 -44.020878 32000 -3131.9168 -3131.9168 -3213.6981 -3213.6981 316.50202 316.50202 43032.902 43032.902 -127.89279 -127.89279 Loop time of 29.9655 on 1 procs for 1000 steps with 2000 atoms Performance: 2.883 ns/day, 8.324 hours/ns, 33.372 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.695 | 29.695 | 29.695 | 0.0 | 99.10 Neigh | 0.14047 | 0.14047 | 0.14047 | 0.0 | 0.47 Comm | 0.025494 | 0.025494 | 0.025494 | 0.0 | 0.09 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.094195 | 0.094195 | 0.094195 | 0.0 | 0.31 Other | | 0.009893 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155.00 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119004.0 ave 119004 max 119004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119004 Ave neighs/atom = 59.502000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.562317349883, Press = -0.519656344948003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -3131.9168 -3131.9168 -3213.6981 -3213.6981 316.50202 316.50202 43032.902 43032.902 -127.89279 -127.89279 33000 -3132.7916 -3132.7916 -3213.4018 -3213.4018 311.96983 311.96983 42991.833 42991.833 -145.45522 -145.45522 Loop time of 30.6959 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.527 hours/ns, 32.578 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.41 | 30.41 | 30.41 | 0.0 | 99.07 Neigh | 0.14168 | 0.14168 | 0.14168 | 0.0 | 0.46 Comm | 0.02312 | 0.02312 | 0.02312 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.11133 | 0.11133 | 0.11133 | 0.0 | 0.36 Other | | 0.009857 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157.00 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119040.0 ave 119040 max 119040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119040 Ave neighs/atom = 59.520000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.658823324028, Press = -0.241280113518156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -3132.7916 -3132.7916 -3213.4018 -3213.4018 311.96983 311.96983 42991.833 42991.833 -145.45522 -145.45522 34000 -3127.6413 -3127.6413 -3208.3413 -3208.3413 312.3172 312.3172 43073.831 43073.831 -45.578952 -45.578952 Loop time of 30.6941 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.526 hours/ns, 32.580 timesteps/s 91.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.41 | 30.41 | 30.41 | 0.0 | 99.08 Neigh | 0.15973 | 0.15973 | 0.15973 | 0.0 | 0.52 Comm | 0.023036 | 0.023036 | 0.023036 | 0.0 | 0.08 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.091126 | 0.091126 | 0.091126 | 0.0 | 0.30 Other | | 0.009672 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990.0 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.719347758449, Press = -1.49814565413861 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -3127.6413 -3127.6413 -3208.3413 -3208.3413 312.3172 312.3172 43073.831 43073.831 -45.578952 -45.578952 35000 -3127.7021 -3127.7021 -3212.2499 -3212.2499 327.20886 327.20886 42889.507 42889.507 369.01816 369.01816 Loop time of 30.51 on 1 procs for 1000 steps with 2000 atoms Performance: 2.832 ns/day, 8.475 hours/ns, 32.776 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.26 | 30.26 | 30.26 | 0.0 | 99.18 Neigh | 0.12595 | 0.12595 | 0.12595 | 0.0 | 0.41 Comm | 0.023154 | 0.023154 | 0.023154 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.09131 | 0.09131 | 0.09131 | 0.0 | 0.30 Other | | 0.009879 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119164.0 ave 119164 max 119164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119164 Ave neighs/atom = 59.582000 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.737019220346, Press = -0.131064353707113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -3127.7021 -3127.7021 -3212.2499 -3212.2499 327.20886 327.20886 42889.507 42889.507 369.01816 369.01816 36000 -3130.4496 -3130.4496 -3211.6767 -3211.6767 314.35737 314.35737 42897.128 42897.128 275.78702 275.78702 Loop time of 27.9127 on 1 procs for 1000 steps with 2000 atoms Performance: 3.095 ns/day, 7.754 hours/ns, 35.826 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.674 | 27.674 | 27.674 | 0.0 | 99.14 Neigh | 0.11723 | 0.11723 | 0.11723 | 0.0 | 0.42 Comm | 0.022557 | 0.022557 | 0.022557 | 0.0 | 0.08 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.089507 | 0.089507 | 0.089507 | 0.0 | 0.32 Other | | 0.009534 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3181.00 ave 3181 max 3181 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119146.0 ave 119146 max 119146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119146 Ave neighs/atom = 59.573000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.73944946338, Press = 1.42695253661065 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -3130.4496 -3130.4496 -3211.6767 -3211.6767 314.35737 314.35737 42897.128 42897.128 275.78702 275.78702 37000 -3127.2186 -3127.2186 -3211.2107 -3211.2107 325.05794 325.05794 43182.169 43182.169 -403.87629 -403.87629 Loop time of 27.0154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.198 ns/day, 7.504 hours/ns, 37.016 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.779 | 26.779 | 26.779 | 0.0 | 99.12 Neigh | 0.11394 | 0.11394 | 0.11394 | 0.0 | 0.42 Comm | 0.022506 | 0.022506 | 0.022506 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090374 | 0.090374 | 0.090374 | 0.0 | 0.33 Other | | 0.009558 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3121.00 ave 3121 max 3121 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118978.0 ave 118978 max 118978 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118978 Ave neighs/atom = 59.489000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.784012646855, Press = 2.1160312544649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -3127.2186 -3127.2186 -3211.2107 -3211.2107 325.05794 325.05794 43182.169 43182.169 -403.87629 -403.87629 38000 -3134.5971 -3134.5971 -3214.6396 -3214.6396 309.77281 309.77281 43076.625 43076.625 -396.97566 -396.97566 Loop time of 26.8843 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.468 hours/ns, 37.196 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.651 | 26.651 | 26.651 | 0.0 | 99.13 Neigh | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.42 Comm | 0.022351 | 0.022351 | 0.022351 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089169 | 0.089169 | 0.089169 | 0.0 | 0.33 Other | | 0.009609 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119072.0 ave 119072 max 119072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119072 Ave neighs/atom = 59.536000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.775241830907, Press = -0.0268062358573144 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -3134.5971 -3134.5971 -3214.6396 -3214.6396 309.77281 309.77281 43076.625 43076.625 -396.97566 -396.97566 39000 -3128.1269 -3128.1269 -3206.0036 -3206.0036 301.39078 301.39078 43212.468 43212.468 -354.8294 -354.8294 Loop time of 26.8413 on 1 procs for 1000 steps with 2000 atoms Performance: 3.219 ns/day, 7.456 hours/ns, 37.256 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.603 | 26.603 | 26.603 | 0.0 | 99.11 Neigh | 0.1183 | 0.1183 | 0.1183 | 0.0 | 0.44 Comm | 0.022183 | 0.022183 | 0.022183 | 0.0 | 0.08 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.088679 | 0.088679 | 0.088679 | 0.0 | 0.33 Other | | 0.009372 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3182.00 ave 3182 max 3182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020.0 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.510000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.756442487451, Press = -0.438245079038535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -3128.1269 -3128.1269 -3206.0036 -3206.0036 301.39078 301.39078 43212.468 43212.468 -354.8294 -354.8294 40000 -3130.9725 -3130.9725 -3212.1143 -3212.1143 314.02713 314.02713 43051.883 43051.883 -121.81296 -121.81296 Loop time of 26.8495 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.245 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.611 | 26.611 | 26.611 | 0.0 | 99.11 Neigh | 0.11793 | 0.11793 | 0.11793 | 0.0 | 0.44 Comm | 0.022425 | 0.022425 | 0.022425 | 0.0 | 0.08 Output | 2.45e-05 | 2.45e-05 | 2.45e-05 | 0.0 | 0.00 Modify | 0.088736 | 0.088736 | 0.088736 | 0.0 | 0.33 Other | | 0.009451 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990.0 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.76786539096, Press = -0.610127796520933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -3130.9725 -3130.9725 -3212.1143 -3212.1143 314.02713 314.02713 43051.883 43051.883 -121.81296 -121.81296 41000 -3131.3791 -3131.3791 -3213.275 -3213.275 316.94557 316.94557 42790.86 42790.86 602.78671 602.78671 Loop time of 26.852 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.459 hours/ns, 37.241 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.614 | 26.614 | 26.614 | 0.0 | 99.11 Neigh | 0.11754 | 0.11754 | 0.11754 | 0.0 | 0.44 Comm | 0.022187 | 0.022187 | 0.022187 | 0.0 | 0.08 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.088646 | 0.088646 | 0.088646 | 0.0 | 0.33 Other | | 0.009603 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119222.0 ave 119222 max 119222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119222 Ave neighs/atom = 59.611000 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.817311311496, Press = -0.327577285634537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -3131.3791 -3131.3791 -3213.275 -3213.275 316.94557 316.94557 42790.86 42790.86 602.78671 602.78671 42000 -3131.8576 -3131.8576 -3213.265 -3213.265 315.05516 315.05516 42796.261 42796.261 508.46575 508.46575 Loop time of 27.0277 on 1 procs for 1000 steps with 2000 atoms Performance: 3.197 ns/day, 7.508 hours/ns, 36.999 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.798 | 26.798 | 26.798 | 0.0 | 99.15 Neigh | 0.10902 | 0.10902 | 0.10902 | 0.0 | 0.40 Comm | 0.022018 | 0.022018 | 0.022018 | 0.0 | 0.08 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.088835 | 0.088835 | 0.088835 | 0.0 | 0.33 Other | | 0.009488 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3179.00 ave 3179 max 3179 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119182.0 ave 119182 max 119182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119182 Ave neighs/atom = 59.591000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.756768447618, Press = 0.721586125981914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -3131.8576 -3131.8576 -3213.265 -3213.265 315.05516 315.05516 42796.261 42796.261 508.46575 508.46575 43000 -3130.146 -3130.146 -3211.6468 -3211.6468 315.41644 315.41644 42986.711 42986.711 18.923689 18.923689 Loop time of 27.0441 on 1 procs for 1000 steps with 2000 atoms Performance: 3.195 ns/day, 7.512 hours/ns, 36.977 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.808 | 26.808 | 26.808 | 0.0 | 99.13 Neigh | 0.11347 | 0.11347 | 0.11347 | 0.0 | 0.42 Comm | 0.023524 | 0.023524 | 0.023524 | 0.0 | 0.09 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.089671 | 0.089671 | 0.089671 | 0.0 | 0.33 Other | | 0.00972 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3161.00 ave 3161 max 3161 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119186.0 ave 119186 max 119186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119186 Ave neighs/atom = 59.593000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.764827975523, Press = 0.290630952273313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -3130.146 -3130.146 -3211.6468 -3211.6468 315.41644 315.41644 42986.711 42986.711 18.923689 18.923689 44000 -3130.3024 -3130.3024 -3210.4884 -3210.4884 310.32804 310.32804 43083.19 43083.19 -173.29063 -173.29063 Loop time of 26.9119 on 1 procs for 1000 steps with 2000 atoms Performance: 3.210 ns/day, 7.476 hours/ns, 37.158 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.673 | 26.673 | 26.673 | 0.0 | 99.11 Neigh | 0.11741 | 0.11741 | 0.11741 | 0.0 | 0.44 Comm | 0.022436 | 0.022436 | 0.022436 | 0.0 | 0.08 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.089766 | 0.089766 | 0.089766 | 0.0 | 0.33 Other | | 0.009459 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118996.0 ave 118996 max 118996 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118996 Ave neighs/atom = 59.498000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.739413502196, Press = 0.783205676220559 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -3130.3024 -3130.3024 -3210.4884 -3210.4884 310.32804 310.32804 43083.19 43083.19 -173.29063 -173.29063 45000 -3134.0359 -3134.0359 -3213.7079 -3213.7079 308.33871 308.33871 42931.427 42931.427 74.644026 74.644026 Loop time of 26.8751 on 1 procs for 1000 steps with 2000 atoms Performance: 3.215 ns/day, 7.465 hours/ns, 37.209 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.636 | 26.636 | 26.636 | 0.0 | 99.11 Neigh | 0.11768 | 0.11768 | 0.11768 | 0.0 | 0.44 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 0.08 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.089436 | 0.089436 | 0.089436 | 0.0 | 0.33 Other | | 0.009522 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160.00 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119096.0 ave 119096 max 119096 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119096 Ave neighs/atom = 59.548000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.775148340805, Press = -0.19110294581117 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -3134.0359 -3134.0359 -3213.7079 -3213.7079 308.33871 308.33871 42931.427 42931.427 74.644026 74.644026 46000 -3129.842 -3129.842 -3209.9131 -3209.9131 309.88313 309.88313 43016.539 43016.539 35.556425 35.556425 Loop time of 26.8711 on 1 procs for 1000 steps with 2000 atoms Performance: 3.215 ns/day, 7.464 hours/ns, 37.215 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.646 | 26.646 | 26.646 | 0.0 | 99.16 Neigh | 0.10484 | 0.10484 | 0.10484 | 0.0 | 0.39 Comm | 0.021987 | 0.021987 | 0.021987 | 0.0 | 0.08 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.088366 | 0.088366 | 0.088366 | 0.0 | 0.33 Other | | 0.00951 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155.00 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118972.0 ave 118972 max 118972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118972 Ave neighs/atom = 59.486000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.768378725728, Press = -0.490332521570465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -3129.842 -3129.842 -3209.9131 -3209.9131 309.88313 309.88313 43016.539 43016.539 35.556425 35.556425 47000 -3134.7766 -3134.7766 -3213.4908 -3213.4908 304.63209 304.63209 42899.544 42899.544 167.16 167.16 Loop time of 26.8819 on 1 procs for 1000 steps with 2000 atoms Performance: 3.214 ns/day, 7.467 hours/ns, 37.200 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.647 | 26.647 | 26.647 | 0.0 | 99.13 Neigh | 0.11486 | 0.11486 | 0.11486 | 0.0 | 0.43 Comm | 0.022101 | 0.022101 | 0.022101 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.088795 | 0.088795 | 0.088795 | 0.0 | 0.33 Other | | 0.009273 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3124.00 ave 3124 max 3124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119126.0 ave 119126 max 119126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119126 Ave neighs/atom = 59.563000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.71331995359, Press = -0.106201968628963 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -3134.7766 -3134.7766 -3213.4908 -3213.4908 304.63209 304.63209 42899.544 42899.544 167.16 167.16 48000 -3131.0603 -3131.0603 -3211.2639 -3211.2639 310.39613 310.39613 42975.851 42975.851 7.297411 7.297411 Loop time of 26.9211 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.478 hours/ns, 37.146 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.691 | 26.691 | 26.691 | 0.0 | 99.14 Neigh | 0.11041 | 0.11041 | 0.11041 | 0.0 | 0.41 Comm | 0.022217 | 0.022217 | 0.022217 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.33 Other | | 0.009399 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3183.00 ave 3183 max 3183 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119110.0 ave 119110 max 119110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119110 Ave neighs/atom = 59.555000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.71214155801, Press = -0.328362108783364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -3131.0603 -3131.0603 -3211.2639 -3211.2639 310.39613 310.39613 42975.851 42975.851 7.297411 7.297411 49000 -3133.6104 -3133.6104 -3213.8485 -3213.8485 310.5299 310.5299 43018.065 43018.065 -170.54252 -170.54252 Loop time of 26.9637 on 1 procs for 1000 steps with 2000 atoms Performance: 3.204 ns/day, 7.490 hours/ns, 37.087 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.726 | 26.726 | 26.726 | 0.0 | 99.12 Neigh | 0.11691 | 0.11691 | 0.11691 | 0.0 | 0.43 Comm | 0.022261 | 0.022261 | 0.022261 | 0.0 | 0.08 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.088839 | 0.088839 | 0.088839 | 0.0 | 0.33 Other | | 0.009423 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3150.00 ave 3150 max 3150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118938.0 ave 118938 max 118938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118938 Ave neighs/atom = 59.469000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.683452846563, Press = -0.543601211365819 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -3133.6104 -3133.6104 -3213.8485 -3213.8485 310.5299 310.5299 43018.065 43018.065 -170.54252 -170.54252 50000 -3129.7904 -3129.7904 -3212.3291 -3212.3291 319.43324 319.43324 43022.422 43022.422 -52.075268 -52.075268 Loop time of 26.8474 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.248 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.614 | 26.614 | 26.614 | 0.0 | 99.13 Neigh | 0.11282 | 0.11282 | 0.11282 | 0.0 | 0.42 Comm | 0.022481 | 0.022481 | 0.022481 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088952 | 0.088952 | 0.088952 | 0.0 | 0.33 Other | | 0.009418 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3152.00 ave 3152 max 3152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950.0 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.692937329283, Press = -1.52909100863181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -3129.7904 -3129.7904 -3212.3291 -3212.3291 319.43324 319.43324 43022.422 43022.422 -52.075268 -52.075268 51000 -3129.2996 -3129.2996 -3209.6895 -3209.6895 311.11705 311.11705 42804.569 42804.569 573.84572 573.84572 Loop time of 26.8195 on 1 procs for 1000 steps with 2000 atoms Performance: 3.222 ns/day, 7.450 hours/ns, 37.286 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.585 | 26.585 | 26.585 | 0.0 | 99.13 Neigh | 0.11407 | 0.11407 | 0.11407 | 0.0 | 0.43 Comm | 0.022333 | 0.022333 | 0.022333 | 0.0 | 0.08 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.088468 | 0.088468 | 0.088468 | 0.0 | 0.33 Other | | 0.009416 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164.00 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119252.0 ave 119252 max 119252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119252 Ave neighs/atom = 59.626000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.671170664862, Press = -0.218820913522105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -3129.2996 -3129.2996 -3209.6895 -3209.6895 311.11705 311.11705 42804.569 42804.569 573.84572 573.84572 52000 -3131.3622 -3131.3622 -3214.3278 -3214.3278 321.08538 321.08538 42790.328 42790.328 460.8443 460.8443 Loop time of 27.1179 on 1 procs for 1000 steps with 2000 atoms Performance: 3.186 ns/day, 7.533 hours/ns, 36.876 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.886 | 26.886 | 26.886 | 0.0 | 99.14 Neigh | 0.11084 | 0.11084 | 0.11084 | 0.0 | 0.41 Comm | 0.022277 | 0.022277 | 0.022277 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089288 | 0.089288 | 0.089288 | 0.0 | 0.33 Other | | 0.009475 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3188.00 ave 3188 max 3188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119262.0 ave 119262 max 119262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119262 Ave neighs/atom = 59.631000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.728324526721, Press = -0.0460475594814435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -3131.3622 -3131.3622 -3214.3278 -3214.3278 321.08538 321.08538 42790.328 42790.328 460.8443 460.8443 53000 -3131.9881 -3131.9881 -3210.3762 -3210.3762 303.37017 303.37017 42990.338 42990.338 -52.322713 -52.322713 Loop time of 26.7006 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.462 | 26.462 | 26.462 | 0.0 | 99.10 Neigh | 0.11932 | 0.11932 | 0.11932 | 0.0 | 0.45 Comm | 0.022154 | 0.022154 | 0.022154 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088254 | 0.088254 | 0.088254 | 0.0 | 0.33 Other | | 0.009321 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119218.0 ave 119218 max 119218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119218 Ave neighs/atom = 59.609000 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.752745779955, Press = 0.353010278066155 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -3131.9881 -3131.9881 -3210.3762 -3210.3762 303.37017 303.37017 42990.338 42990.338 -52.322713 -52.322713 54000 -3128.979 -3128.979 -3208.3664 -3208.3664 307.23753 307.23753 43063.239 43063.239 -100.96816 -100.96816 Loop time of 26.701 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.417 hours/ns, 37.452 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.466 | 26.466 | 26.466 | 0.0 | 99.12 Neigh | 0.11512 | 0.11512 | 0.11512 | 0.0 | 0.43 Comm | 0.022164 | 0.022164 | 0.022164 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.088235 | 0.088235 | 0.088235 | 0.0 | 0.33 Other | | 0.009374 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3165.00 ave 3165 max 3165 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012.0 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.803430044233, Press = -0.240090887293942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -3128.979 -3128.979 -3208.3664 -3208.3664 307.23753 307.23753 43063.239 43063.239 -100.96816 -100.96816 55000 -3129.939 -3129.939 -3210.0273 -3210.0273 309.9498 309.9498 43028.142 43028.142 -12.187749 -12.187749 Loop time of 26.5927 on 1 procs for 1000 steps with 2000 atoms Performance: 3.249 ns/day, 7.387 hours/ns, 37.604 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.363 | 26.363 | 26.363 | 0.0 | 99.14 Neigh | 0.11033 | 0.11033 | 0.11033 | 0.0 | 0.41 Comm | 0.022196 | 0.022196 | 0.022196 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.087978 | 0.087978 | 0.087978 | 0.0 | 0.33 Other | | 0.009431 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3111.00 ave 3111 max 3111 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119032.0 ave 119032 max 119032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119032 Ave neighs/atom = 59.516000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.789128093585, Press = -0.0491066484102724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -3129.939 -3129.939 -3210.0273 -3210.0273 309.9498 309.9498 43028.142 43028.142 -12.187749 -12.187749 56000 -3126.7541 -3126.7541 -3208.9741 -3208.9741 318.20017 318.20017 42927.331 42927.331 294.78421 294.78421 Loop time of 26.9379 on 1 procs for 1000 steps with 2000 atoms Performance: 3.207 ns/day, 7.483 hours/ns, 37.122 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.702 | 26.702 | 26.702 | 0.0 | 99.12 Neigh | 0.11583 | 0.11583 | 0.11583 | 0.0 | 0.43 Comm | 0.022418 | 0.022418 | 0.022418 | 0.0 | 0.08 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.088566 | 0.088566 | 0.088566 | 0.0 | 0.33 Other | | 0.00946 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159.00 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119236.0 ave 119236 max 119236 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119236 Ave neighs/atom = 59.618000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.788426766896, Press = 0.183643300622478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -3126.7541 -3126.7541 -3208.9741 -3208.9741 318.20017 318.20017 42927.331 42927.331 294.78421 294.78421 57000 -3133.4095 -3133.4095 -3212.8752 -3212.8752 307.54055 307.54055 42814.317 42814.317 350.64244 350.64244 Loop time of 26.8348 on 1 procs for 1000 steps with 2000 atoms Performance: 3.220 ns/day, 7.454 hours/ns, 37.265 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.601 | 26.601 | 26.601 | 0.0 | 99.13 Neigh | 0.11363 | 0.11363 | 0.11363 | 0.0 | 0.42 Comm | 0.022157 | 0.022157 | 0.022157 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.089066 | 0.089066 | 0.089066 | 0.0 | 0.33 Other | | 0.00935 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119362.0 ave 119362 max 119362 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119362 Ave neighs/atom = 59.681000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.815599283049, Press = 1.18134836348011 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -3133.4095 -3133.4095 -3212.8752 -3212.8752 307.54055 307.54055 42814.317 42814.317 350.64244 350.64244 58000 -3126.9439 -3126.9439 -3209.9658 -3209.9658 321.30351 321.30351 43077.763 43077.763 -37.019904 -37.019904 Loop time of 26.9051 on 1 procs for 1000 steps with 2000 atoms Performance: 3.211 ns/day, 7.474 hours/ns, 37.168 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.664 | 26.664 | 26.664 | 0.0 | 99.10 Neigh | 0.12022 | 0.12022 | 0.12022 | 0.0 | 0.45 Comm | 0.022528 | 0.022528 | 0.022528 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.088866 | 0.088866 | 0.088866 | 0.0 | 0.33 Other | | 0.009515 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168.00 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119106.0 ave 119106 max 119106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119106 Ave neighs/atom = 59.553000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.854109065049, Press = 0.629052397613585 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -3126.9439 -3126.9439 -3209.9658 -3209.9658 321.30351 321.30351 43077.763 43077.763 -37.019904 -37.019904 59000 -3132.6459 -3132.6459 -3214.3187 -3214.3187 316.08195 316.08195 42984.925 42984.925 -64.934661 -64.934661 Loop time of 26.719 on 1 procs for 1000 steps with 2000 atoms Performance: 3.234 ns/day, 7.422 hours/ns, 37.427 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.485 | 26.485 | 26.485 | 0.0 | 99.13 Neigh | 0.11414 | 0.11414 | 0.11414 | 0.0 | 0.43 Comm | 0.021979 | 0.021979 | 0.021979 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088045 | 0.088045 | 0.088045 | 0.0 | 0.33 Other | | 0.009313 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119100.0 ave 119100 max 119100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119100 Ave neighs/atom = 59.550000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.884453554168, Press = 0.260196120353454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -3132.6459 -3132.6459 -3214.3187 -3214.3187 316.08195 316.08195 42984.925 42984.925 -64.934661 -64.934661 60000 -3127.3227 -3127.3227 -3208.2053 -3208.2053 313.024 313.024 43086.37 43086.37 -54.824023 -54.824023 Loop time of 28.178 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.827 hours/ns, 35.489 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.932 | 27.932 | 27.932 | 0.0 | 99.13 Neigh | 0.11999 | 0.11999 | 0.11999 | 0.0 | 0.43 Comm | 0.023384 | 0.023384 | 0.023384 | 0.0 | 0.08 Output | 6.45e-05 | 6.45e-05 | 6.45e-05 | 0.0 | 0.00 Modify | 0.092625 | 0.092625 | 0.092625 | 0.0 | 0.33 Other | | 0.01028 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3175.00 ave 3175 max 3175 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119160.0 ave 119160 max 119160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119160 Ave neighs/atom = 59.580000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.929450411657, Press = -0.0307767662149241 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -3127.3227 -3127.3227 -3208.2053 -3208.2053 313.024 313.024 43086.37 43086.37 -54.824023 -54.824023 61000 -3132.1889 -3132.1889 -3211.4075 -3211.4075 306.58415 306.58415 42985.953 42985.953 -16.918483 -16.918483 Loop time of 27.2859 on 1 procs for 1000 steps with 2000 atoms Performance: 3.166 ns/day, 7.579 hours/ns, 36.649 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.049 | 27.049 | 27.049 | 0.0 | 99.13 Neigh | 0.11398 | 0.11398 | 0.11398 | 0.0 | 0.42 Comm | 0.02259 | 0.02259 | 0.02259 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.09095 | 0.09095 | 0.09095 | 0.0 | 0.33 Other | | 0.009669 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018.0 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970632970616, Press = 0.213122791537222 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -3132.1889 -3132.1889 -3211.4075 -3211.4075 306.58415 306.58415 42985.953 42985.953 -16.918483 -16.918483 62000 -3128.6697 -3128.6697 -3211.3044 -3211.3044 319.80479 319.80479 43187.541 43187.541 -432.09109 -432.09109 Loop time of 26.9093 on 1 procs for 1000 steps with 2000 atoms Performance: 3.211 ns/day, 7.475 hours/ns, 37.162 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.667 | 26.667 | 26.667 | 0.0 | 99.10 Neigh | 0.12126 | 0.12126 | 0.12126 | 0.0 | 0.45 Comm | 0.02233 | 0.02233 | 0.02233 | 0.0 | 0.08 Output | 3.06e-05 | 3.06e-05 | 3.06e-05 | 0.0 | 0.00 Modify | 0.088807 | 0.088807 | 0.088807 | 0.0 | 0.33 Other | | 0.009492 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118966.0 ave 118966 max 118966 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118966 Ave neighs/atom = 59.483000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.986862206384, Press = -0.330775737050936 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -3128.6697 -3128.6697 -3211.3044 -3211.3044 319.80479 319.80479 43187.541 43187.541 -432.09109 -432.09109 63000 -3131.4651 -3131.4651 -3212.4934 -3212.4934 313.58792 313.58792 43098.937 43098.937 -277.64792 -277.64792 Loop time of 26.8147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.222 ns/day, 7.449 hours/ns, 37.293 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.582 | 26.582 | 26.582 | 0.0 | 99.13 Neigh | 0.11287 | 0.11287 | 0.11287 | 0.0 | 0.42 Comm | 0.022088 | 0.022088 | 0.022088 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.088319 | 0.088319 | 0.088319 | 0.0 | 0.33 Other | | 0.009312 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118842.0 ave 118842 max 118842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118842 Ave neighs/atom = 59.421000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.993991081649, Press = -0.362936915529418 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -3131.4651 -3131.4651 -3212.4934 -3212.4934 313.58792 313.58792 43098.937 43098.937 -277.64792 -277.64792 64000 -3129.7316 -3129.7316 -3211.2494 -3211.2494 315.4824 315.4824 42932.965 42932.965 247.85693 247.85693 Loop time of 27.7564 on 1 procs for 1000 steps with 2000 atoms Performance: 3.113 ns/day, 7.710 hours/ns, 36.028 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.519 | 27.519 | 27.519 | 0.0 | 99.14 Neigh | 0.11681 | 0.11681 | 0.11681 | 0.0 | 0.42 Comm | 0.022294 | 0.022294 | 0.022294 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.088934 | 0.088934 | 0.088934 | 0.0 | 0.32 Other | | 0.009401 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3093.00 ave 3093 max 3093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119044.0 ave 119044 max 119044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119044 Ave neighs/atom = 59.522000 Neighbor list builds = 24 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.011885682848, Press = -0.826553158706251 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -3129.7316 -3129.7316 -3211.2494 -3211.2494 315.4824 315.4824 42932.965 42932.965 247.85693 247.85693 65000 -3129.8802 -3129.8802 -3212.5444 -3212.5444 319.91897 319.91897 42598.984 42598.984 1180.2496 1180.2496 Loop time of 26.2001 on 1 procs for 1000 steps with 2000 atoms Performance: 3.298 ns/day, 7.278 hours/ns, 38.168 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.976 | 25.976 | 25.976 | 0.0 | 99.15 Neigh | 0.10766 | 0.10766 | 0.10766 | 0.0 | 0.41 Comm | 0.021443 | 0.021443 | 0.021443 | 0.0 | 0.08 Output | 2.43e-05 | 2.43e-05 | 2.43e-05 | 0.0 | 0.00 Modify | 0.08559 | 0.08559 | 0.08559 | 0.0 | 0.33 Other | | 0.008922 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3197.00 ave 3197 max 3197 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119470.0 ave 119470 max 119470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119470 Ave neighs/atom = 59.735000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.038562135741, Press = 0.314954530063428 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -3129.8802 -3129.8802 -3212.5444 -3212.5444 319.91897 319.91897 42598.984 42598.984 1180.2496 1180.2496 66000 -3129.4242 -3129.4242 -3212.3763 -3212.3763 321.03305 321.03305 42872.824 42872.824 333.35499 333.35499 Loop time of 26.2216 on 1 procs for 1000 steps with 2000 atoms Performance: 3.295 ns/day, 7.284 hours/ns, 38.136 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.985 | 25.985 | 25.985 | 0.0 | 99.10 Neigh | 0.12018 | 0.12018 | 0.12018 | 0.0 | 0.46 Comm | 0.021577 | 0.021577 | 0.021577 | 0.0 | 0.08 Output | 3.04e-05 | 3.04e-05 | 3.04e-05 | 0.0 | 0.00 Modify | 0.086063 | 0.086063 | 0.086063 | 0.0 | 0.33 Other | | 0.009057 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157.00 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119258.0 ave 119258 max 119258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119258 Ave neighs/atom = 59.629000 Neighbor list builds = 25 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.068942590729, Press = 0.302807251107845 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -3129.4242 -3129.4242 -3212.3763 -3212.3763 321.03305 321.03305 42872.824 42872.824 333.35499 333.35499 67000 -3131.8662 -3131.8662 -3213.3861 -3213.3861 315.49036 315.49036 42990.193 42990.193 -7.0404612 -7.0404612 Loop time of 26.3961 on 1 procs for 1000 steps with 2000 atoms Performance: 3.273 ns/day, 7.332 hours/ns, 37.884 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.169 | 26.169 | 26.169 | 0.0 | 99.14 Neigh | 0.1108 | 0.1108 | 0.1108 | 0.0 | 0.42 Comm | 0.021431 | 0.021431 | 0.021431 | 0.0 | 0.08 Output | 2.4e-05 | 2.4e-05 | 2.4e-05 | 0.0 | 0.00 Modify | 0.085847 | 0.085847 | 0.085847 | 0.0 | 0.33 Other | | 0.009091 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3157.00 ave 3157 max 3157 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119126.0 ave 119126 max 119126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119126 Ave neighs/atom = 59.563000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.069692490148, Press = 0.640267331125993 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -3131.8662 -3131.8662 -3213.3861 -3213.3861 315.49036 315.49036 42990.193 42990.193 -7.0404612 -7.0404612 68000 -3129.3263 -3129.3263 -3211.9559 -3211.9559 319.78532 319.78532 43086.741 43086.741 -246.83611 -246.83611 Loop time of 26.0545 on 1 procs for 1000 steps with 2000 atoms Performance: 3.316 ns/day, 7.237 hours/ns, 38.381 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.829 | 25.829 | 25.829 | 0.0 | 99.14 Neigh | 0.10954 | 0.10954 | 0.10954 | 0.0 | 0.42 Comm | 0.02131 | 0.02131 | 0.02131 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.085418 | 0.085418 | 0.085418 | 0.0 | 0.33 Other | | 0.008892 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119024.0 ave 119024 max 119024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119024 Ave neighs/atom = 59.512000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.088265572043, Press = 0.214707216497379 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -3129.3263 -3129.3263 -3211.9559 -3211.9559 319.78532 319.78532 43086.741 43086.741 -246.83611 -246.83611 69000 -3133.6886 -3133.6886 -3214.0548 -3214.0548 311.0253 311.0253 43001.693 43001.693 -159.04426 -159.04426 Loop time of 25.8958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.336 ns/day, 7.193 hours/ns, 38.616 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.671 | 25.671 | 25.671 | 0.0 | 99.13 Neigh | 0.10876 | 0.10876 | 0.10876 | 0.0 | 0.42 Comm | 0.021279 | 0.021279 | 0.021279 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085341 | 0.085341 | 0.085341 | 0.0 | 0.33 Other | | 0.008946 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3168.00 ave 3168 max 3168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119070.0 ave 119070 max 119070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119070 Ave neighs/atom = 59.535000 Neighbor list builds = 23 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 42994.6766705305 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0