# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.976109810173512*${_u_distance} variable latticeconst_converted equal 2.976109810173512*1 lattice bcc ${latticeconst_converted} lattice bcc 2.97610981017351 Lattice spacing in x,y,z = 2.97611 2.97611 2.97611 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (29.7611 29.7611 29.7611) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000485897 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPHK6im/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPHK6im/ffield.reax.V_O_C_H V Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXPHK6im/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 26360.0879100994 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*1*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 26360.0879100994*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 26360.0879100994 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 253.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "253.15 - 0.2" variable T_up equal "253.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 440 | 440 | 440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -257586.07 -11169.989 -259094.5 -11235.401 253.15 253.15 26360.088 26360.088 2615.919 2650.5799 1000 -256098.88 -11105.498 -257554.47 -11168.619 244.28255 244.28255 26399.74 26399.74 2183.1368 2212.0634 Loop time of 348.895 on 1 procs for 1000 steps with 2000 atoms Performance: 0.248 ns/day, 96.915 hours/ns, 2.866 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 292.45 | 292.45 | 292.45 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1271 | 0.1271 | 0.1271 | 0.0 | 0.04 Output | 5.7936e-05 | 5.7936e-05 | 5.7936e-05 | 0.0 | 0.00 Modify | 56.296 | 56.296 | 56.296 | 0.0 | 16.14 Other | | 0.01915 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 745107 ave 745107 max 745107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745107 Ave neighs/atom = 372.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -256098.88 -11105.498 -257554.47 -11168.619 244.28255 244.28255 26399.74 26399.74 2183.1368 2212.0634 2000 -256020.91 -11102.117 -257573.19 -11169.431 260.50854 260.50854 26421.32 26421.32 -128.61555 -130.31971 Loop time of 359.853 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.959 hours/ns, 2.779 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.1 | 302.1 | 302.1 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095796 | 0.095796 | 0.095796 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 57.638 | 57.638 | 57.638 | 0.0 | 16.02 Other | | 0.01874 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10663 ave 10663 max 10663 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746841 ave 746841 max 746841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746841 Ave neighs/atom = 373.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -256020.91 -11102.117 -257573.19 -11169.431 260.50854 260.50854 26421.32 26421.32 -128.61555 -130.31971 3000 -256123.49 -11106.566 -257693.37 -11174.642 263.46328 263.46328 26424.412 26424.412 -649.16288 -657.76429 Loop time of 353.969 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.325 hours/ns, 2.825 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.47 | 296.47 | 296.47 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075943 | 0.075943 | 0.075943 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 57.402 | 57.402 | 57.402 | 0.0 | 16.22 Other | | 0.01932 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10662 ave 10662 max 10662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746844 ave 746844 max 746844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746844 Ave neighs/atom = 373.422 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -256123.49 -11106.566 -257693.37 -11174.642 263.46328 263.46328 26424.412 26424.412 -649.16288 -657.76429 4000 -256022.34 -11102.18 -257515.93 -11166.948 250.6595 250.6595 26428.635 26428.635 -742.66607 -752.5064 Loop time of 357.839 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.400 hours/ns, 2.795 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.06 | 300.06 | 300.06 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095695 | 0.095695 | 0.095695 | 0.0 | 0.03 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 57.667 | 57.667 | 57.667 | 0.0 | 16.12 Other | | 0.01913 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746999 ave 746999 max 746999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746999 Ave neighs/atom = 373.5 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -256022.34 -11102.18 -257515.93 -11166.948 250.6595 250.6595 26428.635 26428.635 -742.66607 -752.5064 5000 -256101.03 -11105.592 -257710.8 -11175.398 270.15685 270.15685 26425.063 26425.063 -731.4005 -741.09156 Loop time of 360.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.068 hours/ns, 2.776 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.57 | 301.57 | 301.57 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084148 | 0.084148 | 0.084148 | 0.0 | 0.02 Output | 7.7963e-05 | 7.7963e-05 | 7.7963e-05 | 0.0 | 0.00 Modify | 58.565 | 58.565 | 58.565 | 0.0 | 16.26 Other | | 0.02779 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746917 ave 746917 max 746917 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746917 Ave neighs/atom = 373.459 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 250.979253141879, Press = 37.7555807691609 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -256101.03 -11105.592 -257710.8 -11175.398 270.15685 270.15685 26425.063 26425.063 -731.4005 -741.09156 6000 -256102.22 -11105.643 -257471.81 -11165.034 229.84918 229.84918 26418.6 26418.6 129.19886 130.91074 Loop time of 361.24 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.345 hours/ns, 2.768 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302 | 302 | 302 | 0.0 | 83.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077422 | 0.077422 | 0.077422 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 59.144 | 59.144 | 59.144 | 0.0 | 16.37 Other | | 0.01921 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746975 ave 746975 max 746975 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746975 Ave neighs/atom = 373.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.555104129608, Press = -7.79337928322255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -256102.22 -11105.643 -257471.81 -11165.034 229.84918 229.84918 26418.6 26418.6 129.19886 130.91074 7000 -256069.21 -11104.212 -257514.49 -11166.885 242.55064 242.55064 26405.347 26405.347 1587.5017 1608.5361 Loop time of 357.715 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.365 hours/ns, 2.796 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.05 | 300.05 | 300.05 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10133 | 0.10133 | 0.10133 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.548 | 57.548 | 57.548 | 0.0 | 16.09 Other | | 0.01887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746763 ave 746763 max 746763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746763 Ave neighs/atom = 373.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.492367562232, Press = 0.454078116928463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -256069.21 -11104.212 -257514.49 -11166.885 242.55064 242.55064 26405.347 26405.347 1587.5017 1608.5361 8000 -256107.7 -11105.881 -257563.89 -11169.027 244.38418 244.38418 26394.32 26394.32 2745.9914 2782.3758 Loop time of 357.436 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.288 hours/ns, 2.798 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.4 | 299.4 | 299.4 | 0.0 | 83.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088701 | 0.088701 | 0.088701 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 57.928 | 57.928 | 57.928 | 0.0 | 16.21 Other | | 0.01887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746867 ave 746867 max 746867 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746867 Ave neighs/atom = 373.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.876037616616, Press = 8.40039413555059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -256107.7 -11105.881 -257563.89 -11169.027 244.38418 244.38418 26394.32 26394.32 2745.9914 2782.3758 9000 -256059.99 -11103.812 -257583 -11169.856 255.59757 255.59757 26395.796 26395.796 2618.4473 2653.1417 Loop time of 361.869 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.519 hours/ns, 2.763 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.15 | 303.15 | 303.15 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11691 | 0.11691 | 0.11691 | 0.0 | 0.03 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 58.55 | 58.55 | 58.55 | 0.0 | 16.18 Other | | 0.05195 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746982 ave 746982 max 746982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746982 Ave neighs/atom = 373.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.706067956283, Press = 19.6697542029456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -256059.99 -11103.812 -257583 -11169.856 255.59757 255.59757 26395.796 26395.796 2618.4473 2653.1417 10000 -256145.23 -11107.508 -257628.4 -11171.825 248.91176 248.91176 26421.489 26421.489 -313.45472 -317.608 Loop time of 360.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.164 hours/ns, 2.773 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.22 | 302.22 | 302.22 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084853 | 0.084853 | 0.084853 | 0.0 | 0.02 Output | 8.8215e-05 | 8.8215e-05 | 8.8215e-05 | 0.0 | 0.00 Modify | 58.267 | 58.267 | 58.267 | 0.0 | 16.16 Other | | 0.01905 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10654 ave 10654 max 10654 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747064 ave 747064 max 747064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747064 Ave neighs/atom = 373.532 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.710814165482, Press = 16.2788947899291 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -256145.23 -11107.508 -257628.4 -11171.825 248.91176 248.91176 26421.489 26421.489 -313.45472 -317.608 11000 -256051.97 -11103.464 -257630.52 -11171.917 264.91772 264.91772 26430.529 26430.529 -1151.1142 -1166.3665 Loop time of 357.896 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.416 hours/ns, 2.794 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.04 | 300.04 | 300.04 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088114 | 0.088114 | 0.088114 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.749 | 57.749 | 57.749 | 0.0 | 16.14 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746938 ave 746938 max 746938 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746938 Ave neighs/atom = 373.469 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.707424981743, Press = 5.41237922209173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -256051.97 -11103.464 -257630.52 -11171.917 264.91772 264.91772 26430.529 26430.529 -1151.1142 -1166.3665 12000 -256091.07 -11105.16 -257547.19 -11168.303 244.37122 244.37122 26429.537 26429.537 -1063.9178 -1078.0148 Loop time of 352.693 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.970 hours/ns, 2.835 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.67 | 294.67 | 294.67 | 0.0 | 83.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11531 | 0.11531 | 0.11531 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.892 | 57.892 | 57.892 | 0.0 | 16.41 Other | | 0.01897 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746944 ave 746944 max 746944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746944 Ave neighs/atom = 373.472 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.695441700047, Press = 2.02897166761019 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -256091.07 -11105.16 -257547.19 -11168.303 244.37122 244.37122 26429.537 26429.537 -1063.9178 -1078.0148 13000 -256036.15 -11102.778 -257520.78 -11167.158 249.15585 249.15585 26430.729 26430.729 -1059.696 -1073.737 Loop time of 361.308 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.363 hours/ns, 2.768 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.88 | 302.88 | 302.88 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076441 | 0.076441 | 0.076441 | 0.0 | 0.02 Output | 3.4809e-05 | 3.4809e-05 | 3.4809e-05 | 0.0 | 0.00 Modify | 58.334 | 58.334 | 58.334 | 0.0 | 16.15 Other | | 0.0192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746820 ave 746820 max 746820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746820 Ave neighs/atom = 373.41 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 251.98146248679, Press = -0.202954127000371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -256036.15 -11102.778 -257520.78 -11167.158 249.15585 249.15585 26430.729 26430.729 -1059.696 -1073.737 14000 -256069.28 -11104.215 -257581.98 -11169.812 253.86637 253.86637 26424.384 26424.384 -482.55776 -488.95165 Loop time of 358.957 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.710 hours/ns, 2.786 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.27 | 301.27 | 301.27 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10293 | 0.10293 | 0.10293 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 57.566 | 57.566 | 57.566 | 0.0 | 16.04 Other | | 0.01972 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746839 ave 746839 max 746839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746839 Ave neighs/atom = 373.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.145215352706, Press = -4.78014472707366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -256069.28 -11104.215 -257581.98 -11169.812 253.86637 253.86637 26424.384 26424.384 -482.55776 -488.95165 15000 -256012.11 -11101.736 -257546.3 -11168.265 257.47343 257.47343 26395.945 26395.945 2682.0037 2717.5403 Loop time of 359.416 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.838 hours/ns, 2.782 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.7 | 300.7 | 300.7 | 0.0 | 83.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10667 | 0.10667 | 0.10667 | 0.0 | 0.03 Output | 7.2956e-05 | 7.2956e-05 | 7.2956e-05 | 0.0 | 0.00 Modify | 58.576 | 58.576 | 58.576 | 0.0 | 16.30 Other | | 0.0326 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746835 ave 746835 max 746835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746835 Ave neighs/atom = 373.418 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.496542079367, Press = -3.34964517488263 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -256012.11 -11101.736 -257546.3 -11168.265 257.47343 257.47343 26395.945 26395.945 2682.0037 2717.5403 16000 -256051.73 -11103.454 -257615.06 -11171.246 262.36479 262.36479 26391.05 26391.05 3174.9227 3216.9904 Loop time of 362.917 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.810 hours/ns, 2.755 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.38 | 304.38 | 304.38 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10397 | 0.10397 | 0.10397 | 0.0 | 0.03 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 58.4 | 58.4 | 58.4 | 0.0 | 16.09 Other | | 0.03418 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747037 ave 747037 max 747037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747037 Ave neighs/atom = 373.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.583503090959, Press = 1.86293580467594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -256051.73 -11103.454 -257615.06 -11171.246 262.36479 262.36479 26391.05 26391.05 3174.9227 3216.9904 17000 -256094.98 -11105.329 -257572.31 -11169.393 247.93137 247.93137 26402.918 26402.918 1744.1986 1767.3092 Loop time of 360.134 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.037 hours/ns, 2.777 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.82 | 301.82 | 301.82 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094867 | 0.094867 | 0.094867 | 0.0 | 0.03 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 58.19 | 58.19 | 58.19 | 0.0 | 16.16 Other | | 0.03219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10685 ave 10685 max 10685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747069 ave 747069 max 747069 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747069 Ave neighs/atom = 373.534 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.759755439972, Press = 4.02752207152046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -256094.98 -11105.329 -257572.31 -11169.393 247.93137 247.93137 26402.918 26402.918 1744.1986 1767.3092 18000 -256017.99 -11101.991 -257536.41 -11167.836 254.82703 254.82703 26417.987 26417.987 320.98373 325.23677 Loop time of 364.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.184 hours/ns, 2.745 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.83 | 305.83 | 305.83 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10339 | 0.10339 | 0.10339 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.307 | 58.307 | 58.307 | 0.0 | 16.01 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746955 ave 746955 max 746955 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746955 Ave neighs/atom = 373.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.919255517979, Press = 4.0931484288417 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -256017.99 -11101.991 -257536.41 -11167.836 254.82703 254.82703 26417.987 26417.987 320.98373 325.23677 19000 -256091.58 -11105.182 -257617.71 -11171.361 256.12056 256.12056 26429.006 26429.006 -1096.2234 -1110.7483 Loop time of 363.736 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 101.038 hours/ns, 2.749 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.99 | 304.99 | 304.99 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088198 | 0.088198 | 0.088198 | 0.0 | 0.02 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 58.621 | 58.621 | 58.621 | 0.0 | 16.12 Other | | 0.03262 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746891 ave 746891 max 746891 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746891 Ave neighs/atom = 373.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.075525704593, Press = 2.93877416127876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -256091.58 -11105.182 -257617.71 -11171.361 256.12056 256.12056 26429.006 26429.006 -1096.2234 -1110.7483 20000 -256061.57 -11103.88 -257628.13 -11171.813 262.90614 262.90614 26435.989 26435.989 -1764.3325 -1787.7099 Loop time of 354.292 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.414 hours/ns, 2.823 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.71 | 296.71 | 296.71 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11202 | 0.11202 | 0.11202 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.446 | 57.446 | 57.446 | 0.0 | 16.21 Other | | 0.0203 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746988 ave 746988 max 746988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746988 Ave neighs/atom = 373.494 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.15267843935, Press = 1.00943567075533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -256061.57 -11103.88 -257628.13 -11171.813 262.90614 262.90614 26435.989 26435.989 -1764.3325 -1787.7099 21000 -256058.96 -11103.767 -257604.6 -11170.793 259.39537 259.39537 26437.308 26437.308 -1883.2947 -1908.2484 Loop time of 363.018 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.838 hours/ns, 2.755 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.21 | 304.21 | 304.21 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083422 | 0.083422 | 0.083422 | 0.0 | 0.02 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 58.688 | 58.688 | 58.688 | 0.0 | 16.17 Other | | 0.03249 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747013 ave 747013 max 747013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747013 Ave neighs/atom = 373.507 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.0821043728, Press = -0.680836252167456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -256058.96 -11103.767 -257604.6 -11170.793 259.39537 259.39537 26437.308 26437.308 -1883.2947 -1908.2484 22000 -256084.75 -11104.885 -257606.17 -11170.861 255.33013 255.33013 26425.881 26425.881 -733.63187 -743.35249 Loop time of 362.298 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.638 hours/ns, 2.760 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.27 | 304.27 | 304.27 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12799 | 0.12799 | 0.12799 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.868 | 57.868 | 57.868 | 0.0 | 15.97 Other | | 0.02846 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746887 ave 746887 max 746887 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746887 Ave neighs/atom = 373.443 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.083801102024, Press = -2.93890443437718 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -256084.75 -11104.885 -257606.17 -11170.861 255.33013 255.33013 26425.881 26425.881 -733.63187 -743.35249 23000 -256063.5 -11103.964 -257572.66 -11169.407 253.27166 253.27166 26397.588 26397.588 2374.9068 2406.3743 Loop time of 358.32 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.533 hours/ns, 2.791 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.93 | 300.93 | 300.93 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075207 | 0.075207 | 0.075207 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 57.292 | 57.292 | 57.292 | 0.0 | 15.99 Other | | 0.01912 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746909 ave 746909 max 746909 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746909 Ave neighs/atom = 373.454 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.12201757914, Press = -2.25164168751149 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -256063.5 -11103.964 -257572.66 -11169.407 253.27166 253.27166 26397.588 26397.588 2374.9068 2406.3743 24000 -256020.68 -11102.107 -257513.76 -11166.853 250.57462 250.57462 26401.986 26401.986 2010.7255 2037.3676 Loop time of 360.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.100 hours/ns, 2.775 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.15 | 303.15 | 303.15 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11751 | 0.11751 | 0.11751 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 57.072 | 57.072 | 57.072 | 0.0 | 15.84 Other | | 0.01907 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10658 ave 10658 max 10658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746954 ave 746954 max 746954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746954 Ave neighs/atom = 373.477 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.264487083202, Press = 0.750054087410478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -256020.68 -11102.107 -257513.76 -11166.853 250.57462 250.57462 26401.986 26401.986 2010.7255 2037.3676 25000 -256032.01 -11102.598 -257624.4 -11171.651 267.24166 267.24166 26410.788 26410.788 924.26431 936.51081 Loop time of 358.713 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.643 hours/ns, 2.788 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.88 | 300.88 | 300.88 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090664 | 0.090664 | 0.090664 | 0.0 | 0.03 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 57.708 | 57.708 | 57.708 | 0.0 | 16.09 Other | | 0.03233 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746994 ave 746994 max 746994 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746994 Ave neighs/atom = 373.497 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.248998388741, Press = 1.64485722558599 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -256032.01 -11102.598 -257624.4 -11171.651 267.24166 267.24166 26410.788 26410.788 924.26431 936.51081 26000 -256086.08 -11104.943 -257544.24 -11168.175 244.71307 244.71307 26417.207 26417.207 241.94442 245.15018 Loop time of 357.48 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.300 hours/ns, 2.797 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.53 | 299.53 | 299.53 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.093259 | 0.093259 | 0.093259 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.834 | 57.834 | 57.834 | 0.0 | 16.18 Other | | 0.01913 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746982 ave 746982 max 746982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746982 Ave neighs/atom = 373.491 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.213415952564, Press = 2.08206105507443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -256086.08 -11104.943 -257544.24 -11168.175 244.71307 244.71307 26417.207 26417.207 241.94442 245.15018 27000 -256074.28 -11104.432 -257539.71 -11167.979 245.93359 245.93359 26432.073 26432.073 -1339.3404 -1357.0867 Loop time of 363.939 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.094 hours/ns, 2.748 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.15 | 305.15 | 305.15 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094815 | 0.094815 | 0.094815 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 58.67 | 58.67 | 58.67 | 0.0 | 16.12 Other | | 0.02317 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746871 ave 746871 max 746871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746871 Ave neighs/atom = 373.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.113481454198, Press = 2.02027394750635 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -256074.28 -11104.432 -257539.71 -11167.979 245.93359 245.93359 26432.073 26432.073 -1339.3404 -1357.0867 28000 -256065.87 -11104.067 -257571.59 -11169.361 252.69623 252.69623 26454.674 26454.674 -3806.958 -3857.4002 Loop time of 357.205 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.224 hours/ns, 2.800 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.89 | 299.89 | 299.89 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10084 | 0.10084 | 0.10084 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.161 | 57.161 | 57.161 | 0.0 | 16.00 Other | | 0.05808 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746830 ave 746830 max 746830 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746830 Ave neighs/atom = 373.415 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.057377449144, Press = 0.639306540607033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -256065.87 -11104.067 -257571.59 -11169.361 252.69623 252.69623 26454.674 26454.674 -3806.958 -3857.4002 29000 -256073.69 -11104.406 -257559.27 -11168.827 249.31533 249.31533 26449.118 26449.118 -3227.3531 -3270.1155 Loop time of 353.885 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.301 hours/ns, 2.826 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.77 | 296.77 | 296.77 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091051 | 0.091051 | 0.091051 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 56.996 | 56.996 | 56.996 | 0.0 | 16.11 Other | | 0.03236 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746956 ave 746956 max 746956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746956 Ave neighs/atom = 373.478 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.020177708984, Press = -1.38958998444323 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -256073.69 -11104.406 -257559.27 -11168.827 249.31533 249.31533 26449.118 26449.118 -3227.3531 -3270.1155 30000 -256069.15 -11104.209 -257576.04 -11169.554 252.89127 252.89127 26423.541 26423.541 -434.26708 -440.02112 Loop time of 366.865 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.907 hours/ns, 2.726 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.47 | 307.47 | 307.47 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09543 | 0.09543 | 0.09543 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 59.28 | 59.28 | 59.28 | 0.0 | 16.16 Other | | 0.01944 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746707 ave 746707 max 746707 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746707 Ave neighs/atom = 373.353 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.05166847803, Press = -1.42327869154724 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -256069.15 -11104.209 -257576.04 -11169.554 252.89127 252.89127 26423.541 26423.541 -434.26708 -440.02112 31000 -256070.61 -11104.273 -257576.5 -11169.574 252.72345 252.72345 26403.396 26403.396 1764.8023 1788.1859 Loop time of 363.027 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.841 hours/ns, 2.755 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.63 | 303.63 | 303.63 | 0.0 | 83.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076473 | 0.076473 | 0.076473 | 0.0 | 0.02 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 59.284 | 59.284 | 59.284 | 0.0 | 16.33 Other | | 0.03228 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746808 ave 746808 max 746808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746808 Ave neighs/atom = 373.404 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.104025079463, Press = -0.584940932776948 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -256070.61 -11104.273 -257576.5 -11169.574 252.72345 252.72345 26403.396 26403.396 1764.8023 1788.1859 32000 -256084.9 -11104.892 -257544.87 -11168.202 245.01627 245.01627 26395.568 26395.568 2606.2071 2640.7394 Loop time of 358.515 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.588 hours/ns, 2.789 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.16 | 301.16 | 301.16 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10047 | 0.10047 | 0.10047 | 0.0 | 0.03 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 57.235 | 57.235 | 57.235 | 0.0 | 15.96 Other | | 0.01885 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747057 ave 747057 max 747057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747057 Ave neighs/atom = 373.529 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.178122396184, Press = 0.844250324866755 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -256084.9 -11104.892 -257544.87 -11168.202 245.01627 245.01627 26395.568 26395.568 2606.2071 2640.7394 33000 -256056.5 -11103.661 -257562.13 -11168.951 252.68027 252.68027 26404.947 26404.947 1614.2688 1635.6578 Loop time of 361.435 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.399 hours/ns, 2.767 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.04 | 302.04 | 302.04 | 0.0 | 83.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.084666 | 0.084666 | 0.084666 | 0.0 | 0.02 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 59.295 | 59.295 | 59.295 | 0.0 | 16.41 Other | | 0.01896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747056 ave 747056 max 747056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747056 Ave neighs/atom = 373.528 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.193787271212, Press = 1.64376010656696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -256056.5 -11103.661 -257562.13 -11168.951 252.68027 252.68027 26404.947 26404.947 1614.2688 1635.6578 34000 -256104.3 -11105.734 -257596.21 -11170.429 250.37632 250.37632 26418.425 26418.425 14.564561 14.757542 Loop time of 358.187 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.496 hours/ns, 2.792 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.37 | 300.37 | 300.37 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1014 | 0.1014 | 0.1014 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 57.683 | 57.683 | 57.683 | 0.0 | 16.10 Other | | 0.03217 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10643 ave 10643 max 10643 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746888 ave 746888 max 746888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746888 Ave neighs/atom = 373.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.195860569716, Press = 1.8474033258366 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -256104.3 -11105.734 -257596.21 -11170.429 250.37632 250.37632 26418.425 26418.425 14.564562 14.757542 35000 -256021.6 -11102.147 -257530.24 -11167.568 253.18514 253.18514 26433.947 26433.947 -1446.9649 -1466.1372 Loop time of 358.588 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.608 hours/ns, 2.789 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.68 | 300.68 | 300.68 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095939 | 0.095939 | 0.095939 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.781 | 57.781 | 57.781 | 0.0 | 16.11 Other | | 0.03226 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746926 ave 746926 max 746926 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746926 Ave neighs/atom = 373.463 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.279151927906, Press = 1.64388743422261 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -256021.6 -11102.147 -257530.24 -11167.568 253.18514 253.18514 26433.947 26433.947 -1446.9649 -1466.1372 36000 -256068.39 -11104.176 -257576.47 -11169.573 253.09078 253.09078 26460.258 26460.258 -4433.7775 -4492.5251 Loop time of 361.368 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.380 hours/ns, 2.767 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.44 | 302.44 | 302.44 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083717 | 0.083717 | 0.083717 | 0.0 | 0.02 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 58.823 | 58.823 | 58.823 | 0.0 | 16.28 Other | | 0.01932 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746869 ave 746869 max 746869 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746869 Ave neighs/atom = 373.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.287099962942, Press = 0.753909619258885 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -256068.39 -11104.176 -257576.47 -11169.573 253.09078 253.09078 26460.258 26460.258 -4433.7775 -4492.5251 37000 -256090.21 -11105.122 -257573.11 -11169.427 248.86598 248.86598 26449.221 26449.221 -3259.4161 -3302.6034 Loop time of 357.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.347 hours/ns, 2.796 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.3 | 299.3 | 299.3 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 58.211 | 58.211 | 58.211 | 0.0 | 16.28 Other | | 0.0189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746695 ave 746695 max 746695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746695 Ave neighs/atom = 373.348 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.360642897304, Press = -0.780790979419847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -256090.21 -11105.122 -257573.11 -11169.427 248.86598 248.86598 26449.221 26449.221 -3259.4161 -3302.6034 38000 -256048.23 -11103.302 -257558.4 -11168.789 253.44214 253.44214 26422.028 26422.028 -220.97519 -223.90312 Loop time of 360.021 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.006 hours/ns, 2.778 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.87 | 301.87 | 301.87 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080485 | 0.080485 | 0.080485 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 58.047 | 58.047 | 58.047 | 0.0 | 16.12 Other | | 0.02001 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746856 ave 746856 max 746856 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746856 Ave neighs/atom = 373.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.346446238901, Press = -0.271716082704277 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -256048.23 -11103.302 -257558.4 -11168.789 253.44214 253.44214 26422.028 26422.028 -220.97519 -223.90311 39000 -256102.99 -11105.677 -257560.51 -11168.881 244.60558 244.60558 26411.538 26411.538 827.04331 838.00164 Loop time of 363.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 101.034 hours/ns, 2.749 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.75 | 305.75 | 305.75 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074848 | 0.074848 | 0.074848 | 0.0 | 0.02 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 57.863 | 57.863 | 57.863 | 0.0 | 15.91 Other | | 0.03231 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746841 ave 746841 max 746841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746841 Ave neighs/atom = 373.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.362274066761, Press = 0.14387838011919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -256102.99 -11105.677 -257560.51 -11168.881 244.60558 244.60558 26411.538 26411.538 827.04331 838.00164 40000 -256055.72 -11103.627 -257577.34 -11169.611 255.36436 255.36436 26406.137 26406.137 1506.8301 1526.7956 Loop time of 360.802 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.223 hours/ns, 2.772 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.63 | 302.63 | 302.63 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076833 | 0.076833 | 0.076833 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.067 | 58.067 | 58.067 | 0.0 | 16.09 Other | | 0.03249 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746933 ave 746933 max 746933 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746933 Ave neighs/atom = 373.466 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.415094480021, Press = 0.553578706728676 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -256055.72 -11103.627 -257577.34 -11169.611 255.36436 255.36436 26406.137 26406.137 1506.8301 1526.7956 41000 -256099.93 -11105.544 -257644.76 -11172.534 259.26031 259.26031 26399.91 26399.91 2052.3613 2079.5551 Loop time of 365.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.485 hours/ns, 2.737 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.76 | 306.76 | 306.76 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12306 | 0.12306 | 0.12306 | 0.0 | 0.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 58.443 | 58.443 | 58.443 | 0.0 | 16.00 Other | | 0.01931 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10671 ave 10671 max 10671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746970 ave 746970 max 746970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746970 Ave neighs/atom = 373.485 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.443835369668, Press = 1.37044590458848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -256099.93 -11105.544 -257644.76 -11172.534 259.26031 259.26031 26399.91 26399.91 2052.3613 2079.5551 42000 -256030.11 -11102.516 -257485.62 -11165.633 244.26806 244.26806 26413.002 26413.002 887.23706 898.99295 Loop time of 359.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.875 hours/ns, 2.781 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.49 | 301.49 | 301.49 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087894 | 0.087894 | 0.087894 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.949 | 57.949 | 57.949 | 0.0 | 16.12 Other | | 0.01911 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10669 ave 10669 max 10669 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747006 ave 747006 max 747006 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747006 Ave neighs/atom = 373.503 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.494313958257, Press = 2.31967258132355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -256030.11 -11102.516 -257485.62 -11165.633 244.26806 244.26806 26413.002 26413.002 887.23706 898.99295 43000 -256028.27 -11102.437 -257528.73 -11167.503 251.81306 251.81306 26438.032 26438.032 -1903.1146 -1928.3308 Loop time of 364.232 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.176 hours/ns, 2.746 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.26 | 305.26 | 305.26 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14218 | 0.14218 | 0.14218 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 58.815 | 58.815 | 58.815 | 0.0 | 16.15 Other | | 0.01905 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746889 ave 746889 max 746889 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746889 Ave neighs/atom = 373.445 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.495610583862, Press = 1.85922201114423 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -256028.27 -11102.437 -257528.73 -11167.503 251.81306 251.81306 26438.032 26438.032 -1903.1146 -1928.3308 44000 -256139.69 -11107.268 -257584.3 -11169.913 242.44102 242.44102 26447.133 26447.133 -3101.5572 -3142.6529 Loop time of 357.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.437 hours/ns, 2.794 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300 | 300 | 300 | 0.0 | 83.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088857 | 0.088857 | 0.088857 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.862 | 57.862 | 57.862 | 0.0 | 16.16 Other | | 0.01909 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10657 ave 10657 max 10657 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746810 ave 746810 max 746810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746810 Ave neighs/atom = 373.405 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.431118109148, Press = 0.72882188929464 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -256139.69 -11107.268 -257584.3 -11169.913 242.44102 242.44102 26447.133 26447.133 -3101.5572 -3142.6529 45000 -256072.74 -11104.365 -257541.9 -11168.074 246.55941 246.55941 26440.252 26440.252 -2168.4483 -2197.1803 Loop time of 341.886 on 1 procs for 1000 steps with 2000 atoms Performance: 0.253 ns/day, 94.968 hours/ns, 2.925 timesteps/s 80.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 287.16 | 287.16 | 287.16 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10126 | 0.10126 | 0.10126 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 54.61 | 54.61 | 54.61 | 0.0 | 15.97 Other | | 0.01949 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10619 ave 10619 max 10619 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746746 ave 746746 max 746746 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746746 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.401427109647, Press = -0.227406802151346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -256072.74 -11104.365 -257541.9 -11168.074 246.55941 246.55941 26440.252 26440.252 -2168.4483 -2197.1803 46000 -256043.07 -11103.078 -257567.37 -11169.178 255.81454 255.81454 26424.773 26424.773 -448.05243 -453.98912 Loop time of 333.263 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.573 hours/ns, 3.001 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.35 | 280.35 | 280.35 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10121 | 0.10121 | 0.10121 | 0.0 | 0.03 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 52.775 | 52.775 | 52.775 | 0.0 | 15.84 Other | | 0.03228 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10675 ave 10675 max 10675 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746842 ave 746842 max 746842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746842 Ave neighs/atom = 373.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.343204740886, Press = -0.462218737984567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -256043.07 -11103.078 -257567.37 -11169.178 255.81454 255.81454 26424.773 26424.773 -448.05243 -453.98912 47000 -256083.3 -11104.823 -257598.47 -11170.527 254.28117 254.28117 26408.843 26408.843 1104.7022 1119.3395 Loop time of 336.452 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.459 hours/ns, 2.972 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.34 | 282.34 | 282.34 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092996 | 0.092996 | 0.092996 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 54.002 | 54.002 | 54.002 | 0.0 | 16.05 Other | | 0.0189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746782 ave 746782 max 746782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746782 Ave neighs/atom = 373.391 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.353597594614, Press = -0.227095377340701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -256083.3 -11104.823 -257598.47 -11170.527 254.28117 254.28117 26408.843 26408.843 1104.7022 1119.3395 48000 -256072.58 -11104.358 -257565.5 -11169.097 250.54643 250.54643 26396.054 26396.054 2509.1526 2542.3989 Loop time of 327.998 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.111 hours/ns, 3.049 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.44 | 274.44 | 274.44 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089126 | 0.089126 | 0.089126 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 53.45 | 53.45 | 53.45 | 0.0 | 16.30 Other | | 0.01912 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746902 ave 746902 max 746902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746902 Ave neighs/atom = 373.451 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.408854562925, Press = 0.387076080559685 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -256072.58 -11104.358 -257565.5 -11169.097 250.54643 250.54643 26396.054 26396.054 2509.1526 2542.3989 49000 -256016.72 -11101.936 -257539.36 -11167.964 255.53579 255.53579 26388.91 26388.91 3475.3203 3521.3683 Loop time of 331.66 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 92.128 hours/ns, 3.015 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.57 | 277.57 | 277.57 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11402 | 0.11402 | 0.11402 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 53.962 | 53.962 | 53.962 | 0.0 | 16.27 Other | | 0.01955 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10653 ave 10653 max 10653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747012 ave 747012 max 747012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747012 Ave neighs/atom = 373.506 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.426813736167, Press = 1.52721012417627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -256016.72 -11101.936 -257539.36 -11167.964 255.53579 255.53579 26388.91 26388.91 3475.3203 3521.3683 50000 -256081.87 -11104.761 -257594.65 -11170.361 253.88024 253.88024 26411.263 26411.263 790.0187 800.48645 Loop time of 319.538 on 1 procs for 1000 steps with 2000 atoms Performance: 0.270 ns/day, 88.761 hours/ns, 3.130 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 268.14 | 268.14 | 268.14 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087066 | 0.087066 | 0.087066 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 51.284 | 51.284 | 51.284 | 0.0 | 16.05 Other | | 0.03196 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747054 ave 747054 max 747054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747054 Ave neighs/atom = 373.527 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.419753107879, Press = 2.14727362673727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -256081.87 -11104.761 -257594.65 -11170.361 253.88024 253.88024 26411.263 26411.263 790.0187 800.48645 51000 -256134.61 -11107.048 -257594.33 -11170.347 244.97523 244.97523 26428.116 26428.116 -1031.4522 -1045.119 Loop time of 332.523 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.367 hours/ns, 3.007 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 278.24 | 278.24 | 278.24 | 0.0 | 83.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087689 | 0.087689 | 0.087689 | 0.0 | 0.03 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 54.18 | 54.18 | 54.18 | 0.0 | 16.29 Other | | 0.01925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746977 ave 746977 max 746977 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746977 Ave neighs/atom = 373.488 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.395959828379, Press = 1.06161238324238 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -256134.61 -11107.048 -257594.33 -11170.347 244.97523 244.97523 26428.116 26428.116 -1031.4522 -1045.119 52000 -256052.93 -11103.506 -257587.85 -11170.066 257.59474 257.59474 26431.218 26431.218 -1255.725 -1272.3634 Loop time of 336.016 on 1 procs for 1000 steps with 2000 atoms Performance: 0.257 ns/day, 93.338 hours/ns, 2.976 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 281.58 | 281.58 | 281.58 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074744 | 0.074744 | 0.074744 | 0.0 | 0.02 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 54.331 | 54.331 | 54.331 | 0.0 | 16.17 Other | | 0.03243 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746952 ave 746952 max 746952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746952 Ave neighs/atom = 373.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.347399314931, Press = 0.5089063028398 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -256052.93 -11103.506 -257587.85 -11170.066 257.59474 257.59474 26431.218 26431.218 -1255.725 -1272.3634 53000 -256127.06 -11106.72 -257586.38 -11170.002 244.90765 244.90765 26428.158 26428.158 -1077.7031 -1091.9827 Loop time of 333.374 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.604 hours/ns, 3.000 timesteps/s 83.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.43 | 279.43 | 279.43 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089048 | 0.089048 | 0.089048 | 0.0 | 0.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 53.834 | 53.834 | 53.834 | 0.0 | 16.15 Other | | 0.01921 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746927 ave 746927 max 746927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746927 Ave neighs/atom = 373.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 26419.6623365188 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0