# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.431230753660202*${_u_distance} variable latticeconst_converted equal 5.431230753660202*1 lattice diamond ${latticeconst_converted} lattice diamond 5.4312307536602 Lattice spacing in x,y,z = 5.4312308 5.4312308 5.4312308 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (54.312308 54.312308 54.312308) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 28.0855*${_u_mass} variable mass_converted equal 28.0855*1 kim_interactions Si #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_Tersoff_1988T2_Si__MO_245095684871_003 pair_coeff * * Si #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 28.0855 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 160211.897623003 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*${_u_distance}) variable V0_metal equal 160211.897623003/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 160211.897623003*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 160211.897623003 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.2 ghost atom cutoff = 5.2 binsize = 2.6, bins = 21 21 21 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.2 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -36719.515 -36719.515 -37043.297 -37043.297 313.15 313.15 160211.9 160211.9 2158.6216 2158.6216 1000 -36360.931 -36360.931 -36687.74 -36687.74 316.07729 316.07729 159912.89 159912.89 -423.16789 -423.16789 Loop time of 54.4575 on 1 procs for 1000 steps with 8000 atoms Performance: 1.587 ns/day, 15.127 hours/ns, 18.363 timesteps/s 61.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.863 | 53.863 | 53.863 | 0.0 | 98.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057582 | 0.057582 | 0.057582 | 0.0 | 0.11 Output | 6.77e-05 | 6.77e-05 | 6.77e-05 | 0.0 | 0.00 Modify | 0.48643 | 0.48643 | 0.48643 | 0.0 | 0.89 Other | | 0.05071 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4995.00 ave 4995 max 4995 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: 224000.0 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 28.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -36360.931 -36360.931 -36687.74 -36687.74 316.07729 316.07729 159912.89 159912.89 -423.16789 -423.16789 2000 -36396.137 -36396.137 -36713.126 -36713.126 306.57921 306.57921 159889.9 159889.9 -139.35956 -139.35956 Loop time of 59.0689 on 1 procs for 1000 steps with 8000 atoms Performance: 1.463 ns/day, 16.408 hours/ns, 16.929 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.45 | 58.45 | 58.45 | 0.0 | 98.95 Neigh | 0.09577 | 0.09577 | 0.09577 | 0.0 | 0.16 Comm | 0.038324 | 0.038324 | 0.038324 | 0.0 | 0.06 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.45499 | 0.45499 | 0.45499 | 0.0 | 0.77 Other | | 0.03016 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5027.00 ave 5027 max 5027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226836.0 ave 226836 max 226836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226836 Ave neighs/atom = 28.354500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -36396.137 -36396.137 -36713.126 -36713.126 306.57921 306.57921 159889.9 159889.9 -139.35956 -139.35956 3000 -36373.554 -36373.554 -36708.409 -36708.409 323.8599 323.8599 160217.23 160217.23 -2016.0837 -2016.0837 Loop time of 55.4334 on 1 procs for 1000 steps with 8000 atoms Performance: 1.559 ns/day, 15.398 hours/ns, 18.040 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.913 | 54.913 | 54.913 | 0.0 | 99.06 Neigh | 0.060696 | 0.060696 | 0.060696 | 0.0 | 0.11 Comm | 0.038913 | 0.038913 | 0.038913 | 0.0 | 0.07 Output | 5.24e-05 | 5.24e-05 | 5.24e-05 | 0.0 | 0.00 Modify | 0.37025 | 0.37025 | 0.37025 | 0.0 | 0.67 Other | | 0.05054 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227286.0 ave 227286 max 227286 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227286 Ave neighs/atom = 28.410750 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -36373.554 -36373.554 -36708.409 -36708.409 323.8599 323.8599 160217.23 160217.23 -2016.0837 -2016.0837 4000 -36388.612 -36388.612 -36712.602 -36712.602 313.35089 313.35089 160120.9 160120.9 -1130.9403 -1130.9403 Loop time of 54.3149 on 1 procs for 1000 steps with 8000 atoms Performance: 1.591 ns/day, 15.087 hours/ns, 18.411 timesteps/s 66.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.624 | 53.624 | 53.624 | 0.0 | 98.73 Neigh | 0.10375 | 0.10375 | 0.10375 | 0.0 | 0.19 Comm | 0.058421 | 0.058421 | 0.058421 | 0.0 | 0.11 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.47892 | 0.47892 | 0.47892 | 0.0 | 0.88 Other | | 0.04998 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5054.00 ave 5054 max 5054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227194.0 ave 227194 max 227194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227194 Ave neighs/atom = 28.399250 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -36388.612 -36388.612 -36712.602 -36712.602 313.35089 313.35089 160120.9 160120.9 -1130.9403 -1130.9403 5000 -36372.798 -36372.798 -36709.456 -36709.456 325.60397 325.60397 159992.08 159992.08 -165.19202 -165.19202 Loop time of 55.3512 on 1 procs for 1000 steps with 8000 atoms Performance: 1.561 ns/day, 15.375 hours/ns, 18.066 timesteps/s 65.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.737 | 54.737 | 54.737 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077418 | 0.077418 | 0.077418 | 0.0 | 0.14 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.48586 | 0.48586 | 0.48586 | 0.0 | 0.88 Other | | 0.05056 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042.00 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226736.0 ave 226736 max 226736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226736 Ave neighs/atom = 28.342000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 322.245909422904, Press = -697.600525192744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.609 | 4.609 | 4.609 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -36372.798 -36372.798 -36709.456 -36709.456 325.60397 325.60397 159992.08 159992.08 -165.19202 -165.19202 6000 -36390.863 -36390.863 -36711.059 -36711.059 309.68125 309.68125 159661.31 159661.31 1000.648 1000.648 Loop time of 55.625 on 1 procs for 1000 steps with 8000 atoms Performance: 1.553 ns/day, 15.451 hours/ns, 17.978 timesteps/s 65.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.006 | 55.006 | 55.006 | 0.0 | 98.89 Neigh | 0.060382 | 0.060382 | 0.060382 | 0.0 | 0.11 Comm | 0.058543 | 0.058543 | 0.058543 | 0.0 | 0.11 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.4695 | 0.4695 | 0.4695 | 0.0 | 0.84 Other | | 0.03062 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226928.0 ave 226928 max 226928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226928 Ave neighs/atom = 28.366000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.798216588405, Press = -79.4021451499468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -36390.863 -36390.863 -36711.059 -36711.059 309.68125 309.68125 159661.31 159661.31 1000.648 1000.648 7000 -36380.271 -36380.271 -36705.898 -36705.898 314.93499 314.93499 159883.98 159883.98 -413.08351 -413.08351 Loop time of 56.0177 on 1 procs for 1000 steps with 8000 atoms Performance: 1.542 ns/day, 15.560 hours/ns, 17.852 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.335 | 55.335 | 55.335 | 0.0 | 98.78 Neigh | 0.038544 | 0.038544 | 0.038544 | 0.0 | 0.07 Comm | 0.10804 | 0.10804 | 0.10804 | 0.0 | 0.19 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.47593 | 0.47593 | 0.47593 | 0.0 | 0.85 Other | | 0.06055 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5022.00 ave 5022 max 5022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226964.0 ave 226964 max 226964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226964 Ave neighs/atom = 28.370500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.476039786677, Press = -13.6679854026119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -36380.271 -36380.271 -36705.898 -36705.898 314.93499 314.93499 159883.98 159883.98 -413.08351 -413.08351 8000 -36387.288 -36387.288 -36712.726 -36712.726 314.75111 314.75111 160057.48 160057.48 -667.97071 -667.97071 Loop time of 54.7424 on 1 procs for 1000 steps with 8000 atoms Performance: 1.578 ns/day, 15.206 hours/ns, 18.267 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.059 | 54.059 | 54.059 | 0.0 | 98.75 Neigh | 0.16103 | 0.16103 | 0.16103 | 0.0 | 0.29 Comm | 0.045259 | 0.045259 | 0.045259 | 0.0 | 0.08 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.42712 | 0.42712 | 0.42712 | 0.0 | 0.78 Other | | 0.04967 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226988.0 ave 226988 max 226988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226988 Ave neighs/atom = 28.373500 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.343997222282, Press = -4.23637702034397 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -36387.288 -36387.288 -36712.726 -36712.726 314.75111 314.75111 160057.48 160057.48 -667.97071 -667.97071 9000 -36378.866 -36378.866 -36707.371 -36707.371 317.71742 317.71742 159926.15 159926.15 -411.56448 -411.56448 Loop time of 52.6944 on 1 procs for 1000 steps with 8000 atoms Performance: 1.640 ns/day, 14.637 hours/ns, 18.977 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.078 | 52.078 | 52.078 | 0.0 | 98.83 Neigh | 0.017954 | 0.017954 | 0.017954 | 0.0 | 0.03 Comm | 0.0383 | 0.0383 | 0.0383 | 0.0 | 0.07 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.51009 | 0.51009 | 0.51009 | 0.0 | 0.97 Other | | 0.05046 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040.00 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227360.0 ave 227360 max 227360 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227360 Ave neighs/atom = 28.420000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.338227680697, Press = -13.1537477284911 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -36378.866 -36378.866 -36707.371 -36707.371 317.71742 317.71742 159926.15 159926.15 -411.56448 -411.56448 10000 -36384.446 -36384.446 -36709.827 -36709.827 314.69621 314.69621 159876.55 159876.55 180.07442 180.07442 Loop time of 54.893 on 1 procs for 1000 steps with 8000 atoms Performance: 1.574 ns/day, 15.248 hours/ns, 18.217 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.238 | 54.238 | 54.238 | 0.0 | 98.81 Neigh | 0.016393 | 0.016393 | 0.016393 | 0.0 | 0.03 Comm | 0.037691 | 0.037691 | 0.037691 | 0.0 | 0.07 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.53054 | 0.53054 | 0.53054 | 0.0 | 0.97 Other | | 0.07045 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227178.0 ave 227178 max 227178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227178 Ave neighs/atom = 28.397250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.277271797278, Press = -9.69952155439033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -36384.446 -36384.446 -36709.827 -36709.827 314.69621 314.69621 159876.55 159876.55 180.07442 180.07442 11000 -36384.403 -36384.403 -36706.992 -36706.992 311.99585 311.99585 159901.21 159901.21 -159.24724 -159.24724 Loop time of 51.1138 on 1 procs for 1000 steps with 8000 atoms Performance: 1.690 ns/day, 14.198 hours/ns, 19.564 timesteps/s 71.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.535 | 50.535 | 50.535 | 0.0 | 98.87 Neigh | 0.043283 | 0.043283 | 0.043283 | 0.0 | 0.08 Comm | 0.038789 | 0.038789 | 0.038789 | 0.0 | 0.08 Output | 3.36e-05 | 3.36e-05 | 3.36e-05 | 0.0 | 0.00 Modify | 0.42611 | 0.42611 | 0.42611 | 0.0 | 0.83 Other | | 0.07066 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227056.0 ave 227056 max 227056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227056 Ave neighs/atom = 28.382000 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.150198641449, Press = -9.88890661416192 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -36384.403 -36384.403 -36706.992 -36706.992 311.99585 311.99585 159901.21 159901.21 -159.24724 -159.24724 12000 -36382.763 -36382.763 -36709.945 -36709.945 316.43835 316.43835 159772.02 159772.02 497.10454 497.10454 Loop time of 53.4851 on 1 procs for 1000 steps with 8000 atoms Performance: 1.615 ns/day, 14.857 hours/ns, 18.697 timesteps/s 67.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.896 | 52.896 | 52.896 | 0.0 | 98.90 Neigh | 0.062561 | 0.062561 | 0.062561 | 0.0 | 0.12 Comm | 0.038786 | 0.038786 | 0.038786 | 0.0 | 0.07 Output | 5.41e-05 | 5.41e-05 | 5.41e-05 | 0.0 | 0.00 Modify | 0.44594 | 0.44594 | 0.44594 | 0.0 | 0.83 Other | | 0.0415 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227112.0 ave 227112 max 227112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227112 Ave neighs/atom = 28.389000 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.197305025563, Press = -4.16318299107999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -36382.763 -36382.763 -36709.945 -36709.945 316.43835 316.43835 159772.02 159772.02 497.10454 497.10454 13000 -36377.722 -36377.722 -36708.665 -36708.665 320.07547 320.07547 159909.16 159909.16 -215.73495 -215.73495 Loop time of 51.9554 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.432 hours/ns, 19.247 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.397 | 51.397 | 51.397 | 0.0 | 98.93 Neigh | 0.020688 | 0.020688 | 0.020688 | 0.0 | 0.04 Comm | 0.11858 | 0.11858 | 0.11858 | 0.0 | 0.23 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.34852 | 0.34852 | 0.34852 | 0.0 | 0.67 Other | | 0.0702 | | | 0.14 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065.00 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227166.0 ave 227166 max 227166 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227166 Ave neighs/atom = 28.395750 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.209739639785, Press = -5.90780797128053 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -36377.722 -36377.722 -36708.665 -36708.665 320.07547 320.07547 159909.16 159909.16 -215.73495 -215.73495 14000 -36389.115 -36389.115 -36711.137 -36711.137 311.44709 311.44709 159844.82 159844.82 -252.11851 -252.11851 Loop time of 71.3399 on 1 procs for 1000 steps with 8000 atoms Performance: 1.211 ns/day, 19.817 hours/ns, 14.017 timesteps/s 51.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.388 | 70.388 | 70.388 | 0.0 | 98.67 Neigh | 0.20364 | 0.20364 | 0.20364 | 0.0 | 0.29 Comm | 0.060015 | 0.060015 | 0.060015 | 0.0 | 0.08 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.63794 | 0.63794 | 0.63794 | 0.0 | 0.89 Other | | 0.05045 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5036.00 ave 5036 max 5036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227204.0 ave 227204 max 227204 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227204 Ave neighs/atom = 28.400500 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.288008914884, Press = -6.57803491184052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -36389.115 -36389.115 -36711.137 -36711.137 311.44709 311.44709 159844.82 159844.82 -252.11851 -252.11851 15000 -36382.032 -36382.032 -36707.908 -36707.908 315.17523 315.17523 159833.59 159833.59 73.035 73.035 Loop time of 71.3373 on 1 procs for 1000 steps with 8000 atoms Performance: 1.211 ns/day, 19.816 hours/ns, 14.018 timesteps/s 51.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.502 | 70.502 | 70.502 | 0.0 | 98.83 Neigh | 0.21257 | 0.21257 | 0.21257 | 0.0 | 0.30 Comm | 0.11002 | 0.11002 | 0.11002 | 0.0 | 0.15 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.4707 | 0.4707 | 0.4707 | 0.0 | 0.66 Other | | 0.04154 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227128.0 ave 227128 max 227128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227128 Ave neighs/atom = 28.391000 Neighbor list builds = 6 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.186775282232, Press = -7.99331938631118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -36382.032 -36382.032 -36707.908 -36707.908 315.17523 315.17523 159833.59 159833.59 73.035 73.035 16000 -36390.3 -36390.3 -36711.966 -36711.966 311.10433 311.10433 159896.03 159896.03 -336.15701 -336.15701 Loop time of 70.6676 on 1 procs for 1000 steps with 8000 atoms Performance: 1.223 ns/day, 19.630 hours/ns, 14.151 timesteps/s 51.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.89 | 69.89 | 69.89 | 0.0 | 98.90 Neigh | 0.16449 | 0.16449 | 0.16449 | 0.0 | 0.23 Comm | 0.059611 | 0.059611 | 0.059611 | 0.0 | 0.08 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.50279 | 0.50279 | 0.50279 | 0.0 | 0.71 Other | | 0.05016 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227292.0 ave 227292 max 227292 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227292 Ave neighs/atom = 28.411500 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176960360372, Press = -3.5407154768675 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -36390.3 -36390.3 -36711.966 -36711.966 311.10433 311.10433 159896.03 159896.03 -336.15701 -336.15701 17000 -36380.421 -36380.421 -36707.554 -36707.554 316.39141 316.39141 159986.67 159986.67 -814.19973 -814.19973 Loop time of 69.302 on 1 procs for 1000 steps with 8000 atoms Performance: 1.247 ns/day, 19.251 hours/ns, 14.430 timesteps/s 51.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.695 | 68.695 | 68.695 | 0.0 | 99.12 Neigh | 0.041192 | 0.041192 | 0.041192 | 0.0 | 0.06 Comm | 0.038421 | 0.038421 | 0.038421 | 0.0 | 0.06 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.49705 | 0.49705 | 0.49705 | 0.0 | 0.72 Other | | 0.03022 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227210.0 ave 227210 max 227210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227210 Ave neighs/atom = 28.401250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.18382354138, Press = -4.2185924804646 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -36380.421 -36380.421 -36707.554 -36707.554 316.39141 316.39141 159986.67 159986.67 -814.19973 -814.19973 18000 -36387.246 -36387.246 -36707.739 -36707.739 309.96921 309.96921 159822.46 159822.46 -61.859024 -61.859024 Loop time of 67.3253 on 1 procs for 1000 steps with 8000 atoms Performance: 1.283 ns/day, 18.701 hours/ns, 14.853 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.503 | 66.503 | 66.503 | 0.0 | 98.78 Neigh | 0.040955 | 0.040955 | 0.040955 | 0.0 | 0.06 Comm | 0.078309 | 0.078309 | 0.078309 | 0.0 | 0.12 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.65203 | 0.65203 | 0.65203 | 0.0 | 0.97 Other | | 0.05082 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227188.0 ave 227188 max 227188 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227188 Ave neighs/atom = 28.398500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.095465204818, Press = -3.30204471399041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -36387.246 -36387.246 -36707.739 -36707.739 309.96921 309.96921 159822.46 159822.46 -61.859024 -61.859024 19000 -36377.792 -36377.792 -36704.046 -36704.046 315.54048 315.54048 159867.46 159867.46 -371.07885 -371.07885 Loop time of 73.488 on 1 procs for 1000 steps with 8000 atoms Performance: 1.176 ns/day, 20.413 hours/ns, 13.608 timesteps/s 49.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.46 | 72.46 | 72.46 | 0.0 | 98.60 Neigh | 0.13602 | 0.13602 | 0.13602 | 0.0 | 0.19 Comm | 0.099422 | 0.099422 | 0.099422 | 0.0 | 0.14 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.72179 | 0.72179 | 0.72179 | 0.0 | 0.98 Other | | 0.07043 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227246.0 ave 227246 max 227246 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227246 Ave neighs/atom = 28.405750 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.159272854437, Press = -4.35063891069109 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -36377.792 -36377.792 -36704.046 -36704.046 315.54048 315.54048 159867.46 159867.46 -371.07885 -371.07885 20000 -36388.502 -36388.502 -36709.971 -36709.971 310.9129 310.9129 159911.36 159911.36 -408.45038 -408.45038 Loop time of 62.2269 on 1 procs for 1000 steps with 8000 atoms Performance: 1.388 ns/day, 17.285 hours/ns, 16.070 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 61.597 | 61.597 | 61.597 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.068274 | 0.068274 | 0.068274 | 0.0 | 0.11 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.53024 | 0.53024 | 0.53024 | 0.0 | 0.85 Other | | 0.03094 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5061.00 ave 5061 max 5061 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227238.0 ave 227238 max 227238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227238 Ave neighs/atom = 28.404750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.118677669304, Press = -3.03961058121004 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -36388.502 -36388.502 -36709.971 -36709.971 310.9129 310.9129 159911.36 159911.36 -408.45038 -408.45038 21000 -36384.162 -36384.162 -36710.262 -36710.262 315.39148 315.39148 159696.5 159696.5 1018.3899 1018.3899 Loop time of 55.6772 on 1 procs for 1000 steps with 8000 atoms Performance: 1.552 ns/day, 15.466 hours/ns, 17.961 timesteps/s 64.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 55.057 | 55.057 | 55.057 | 0.0 | 98.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037199 | 0.037199 | 0.037199 | 0.0 | 0.07 Output | 6.64e-05 | 6.64e-05 | 6.64e-05 | 0.0 | 0.00 Modify | 0.53225 | 0.53225 | 0.53225 | 0.0 | 0.96 Other | | 0.05072 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227220.0 ave 227220 max 227220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227220 Ave neighs/atom = 28.402500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.118014715144, Press = -1.47373314155282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -36384.162 -36384.162 -36710.262 -36710.262 315.39148 315.39148 159696.5 159696.5 1018.3899 1018.3899 22000 -36386.19 -36386.19 -36708.416 -36708.416 311.64528 311.64528 159783.7 159783.7 155.62042 155.62042 Loop time of 54.3876 on 1 procs for 1000 steps with 8000 atoms Performance: 1.589 ns/day, 15.108 hours/ns, 18.387 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.897 | 53.897 | 53.897 | 0.0 | 99.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037775 | 0.037775 | 0.037775 | 0.0 | 0.07 Output | 4.58e-05 | 4.58e-05 | 4.58e-05 | 0.0 | 0.00 Modify | 0.42189 | 0.42189 | 0.42189 | 0.0 | 0.78 Other | | 0.03068 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5041.00 ave 5041 max 5041 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227190.0 ave 227190 max 227190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227190 Ave neighs/atom = 28.398750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098822600082, Press = -3.40007263828481 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -36386.19 -36386.19 -36708.416 -36708.416 311.64528 311.64528 159783.7 159783.7 155.62042 155.62042 23000 -36394.238 -36394.238 -36710.652 -36710.652 306.02396 306.02396 159776.11 159776.11 5.4497467 5.4497467 Loop time of 48.4391 on 1 procs for 1000 steps with 8000 atoms Performance: 1.784 ns/day, 13.455 hours/ns, 20.644 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.803 | 47.803 | 47.803 | 0.0 | 98.69 Neigh | 0.15068 | 0.15068 | 0.15068 | 0.0 | 0.31 Comm | 0.038939 | 0.038939 | 0.038939 | 0.0 | 0.08 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.39659 | 0.39659 | 0.39659 | 0.0 | 0.82 Other | | 0.04998 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5047.00 ave 5047 max 5047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227172.0 ave 227172 max 227172 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227172 Ave neighs/atom = 28.396500 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.070361074829, Press = -1.2179728136761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -36394.238 -36394.238 -36710.652 -36710.652 306.02396 306.02396 159776.11 159776.11 5.4497467 5.4497467 24000 -36382.908 -36382.908 -36708.726 -36708.726 315.11919 315.11919 159965.35 159965.35 -769.25636 -769.25636 Loop time of 47.5787 on 1 procs for 1000 steps with 8000 atoms Performance: 1.816 ns/day, 13.216 hours/ns, 21.018 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.004 | 47.004 | 47.004 | 0.0 | 98.79 Neigh | 0.041462 | 0.041462 | 0.041462 | 0.0 | 0.09 Comm | 0.038782 | 0.038782 | 0.038782 | 0.0 | 0.08 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.44237 | 0.44237 | 0.44237 | 0.0 | 0.93 Other | | 0.05168 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227190.0 ave 227190 max 227190 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227190 Ave neighs/atom = 28.398750 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.002964736846, Press = -1.84098855947098 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -36382.908 -36382.908 -36708.726 -36708.726 315.11919 315.11919 159965.35 159965.35 -769.25636 -769.25636 25000 -36383.552 -36383.552 -36712.948 -36712.948 318.58004 318.58004 159890.79 159890.79 -356.39623 -356.39623 Loop time of 43.2622 on 1 procs for 1000 steps with 8000 atoms Performance: 1.997 ns/day, 12.017 hours/ns, 23.115 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 42.738 | 42.738 | 42.738 | 0.0 | 98.79 Neigh | 0.081488 | 0.081488 | 0.081488 | 0.0 | 0.19 Comm | 0.04287 | 0.04287 | 0.04287 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.32983 | 0.32983 | 0.32983 | 0.0 | 0.76 Other | | 0.07018 | | | 0.16 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 226970.0 ave 226970 max 226970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 226970 Ave neighs/atom = 28.371250 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.968371925079, Press = -1.28555824609104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -36383.552 -36383.552 -36712.948 -36712.948 318.58004 318.58004 159890.79 159890.79 -356.39623 -356.39623 26000 -36386.474 -36386.474 -36708.675 -36708.675 311.62048 311.62048 159864.51 159864.51 -104.0166 -104.0166 Loop time of 41.3439 on 1 procs for 1000 steps with 8000 atoms Performance: 2.090 ns/day, 11.484 hours/ns, 24.187 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.85 | 40.85 | 40.85 | 0.0 | 98.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.043352 | 0.043352 | 0.043352 | 0.0 | 0.10 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.40853 | 0.40853 | 0.40853 | 0.0 | 0.99 Other | | 0.0419 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227066.0 ave 227066 max 227066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227066 Ave neighs/atom = 28.383250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.963060819852, Press = -1.72988689931487 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -36386.474 -36386.474 -36708.675 -36708.675 311.62048 311.62048 159864.51 159864.51 -104.0166 -104.0166 27000 -36384.462 -36384.462 -36708.258 -36708.258 313.16379 313.16379 159940.19 159940.19 -644.79596 -644.79596 Loop time of 43.8513 on 1 procs for 1000 steps with 8000 atoms Performance: 1.970 ns/day, 12.181 hours/ns, 22.804 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.324 | 43.324 | 43.324 | 0.0 | 98.80 Neigh | 0.021099 | 0.021099 | 0.021099 | 0.0 | 0.05 Comm | 0.053559 | 0.053559 | 0.053559 | 0.0 | 0.12 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.42206 | 0.42206 | 0.42206 | 0.0 | 0.96 Other | | 0.03054 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227252.0 ave 227252 max 227252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227252 Ave neighs/atom = 28.406500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.978755894589, Press = -2.14491566226132 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -36384.462 -36384.462 -36708.258 -36708.258 313.16379 313.16379 159940.19 159940.19 -644.79596 -644.79596 28000 -36390.179 -36390.179 -36713.448 -36713.448 312.65346 312.65346 159836.24 159836.24 180.23788 180.23788 Loop time of 39.8541 on 1 procs for 1000 steps with 8000 atoms Performance: 2.168 ns/day, 11.071 hours/ns, 25.092 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.458 | 39.458 | 39.458 | 0.0 | 99.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036994 | 0.036994 | 0.036994 | 0.0 | 0.09 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.32882 | 0.32882 | 0.32882 | 0.0 | 0.83 Other | | 0.0305 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227178.0 ave 227178 max 227178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227178 Ave neighs/atom = 28.397250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.949021458294, Press = -1.85745270596287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -36390.179 -36390.179 -36713.448 -36713.448 312.65346 312.65346 159836.24 159836.24 180.23788 180.23788 29000 -36382.437 -36382.437 -36708.737 -36708.737 315.58556 315.58556 159816.28 159816.28 215.03804 215.03804 Loop time of 39.2416 on 1 procs for 1000 steps with 8000 atoms Performance: 2.202 ns/day, 10.900 hours/ns, 25.483 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.774 | 38.774 | 38.774 | 0.0 | 98.81 Neigh | 0.075493 | 0.075493 | 0.075493 | 0.0 | 0.19 Comm | 0.037862 | 0.037862 | 0.037862 | 0.0 | 0.10 Output | 3.48e-05 | 3.48e-05 | 3.48e-05 | 0.0 | 0.00 Modify | 0.32367 | 0.32367 | 0.32367 | 0.0 | 0.82 Other | | 0.03031 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5040.00 ave 5040 max 5040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227334.0 ave 227334 max 227334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227334 Ave neighs/atom = 28.416750 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.907898193869, Press = -1.90331630540063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -36382.437 -36382.437 -36708.737 -36708.737 315.58556 315.58556 159816.28 159816.28 215.03804 215.03804 30000 -36382.215 -36382.215 -36702.482 -36702.482 309.75018 309.75018 159921.28 159921.28 -374.22331 -374.22331 Loop time of 38.9316 on 1 procs for 1000 steps with 8000 atoms Performance: 2.219 ns/day, 10.814 hours/ns, 25.686 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.525 | 38.525 | 38.525 | 0.0 | 98.96 Neigh | 0.021459 | 0.021459 | 0.021459 | 0.0 | 0.06 Comm | 0.040077 | 0.040077 | 0.040077 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.31422 | 0.31422 | 0.31422 | 0.0 | 0.81 Other | | 0.03083 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227114.0 ave 227114 max 227114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227114 Ave neighs/atom = 28.389250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.936494215329, Press = -1.69831300758278 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -36382.215 -36382.215 -36702.482 -36702.482 309.75018 309.75018 159921.28 159921.28 -374.22331 -374.22331 31000 -36376.801 -36376.801 -36708.072 -36708.072 320.39296 320.39296 159707.22 159707.22 1025.2607 1025.2607 Loop time of 39.7556 on 1 procs for 1000 steps with 8000 atoms Performance: 2.173 ns/day, 11.043 hours/ns, 25.154 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.327 | 39.327 | 39.327 | 0.0 | 98.92 Neigh | 0.021345 | 0.021345 | 0.021345 | 0.0 | 0.05 Comm | 0.051988 | 0.051988 | 0.051988 | 0.0 | 0.13 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.3252 | 0.3252 | 0.3252 | 0.0 | 0.82 Other | | 0.03038 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5055.00 ave 5055 max 5055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227332.0 ave 227332 max 227332 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227332 Ave neighs/atom = 28.416500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.989465195989, Press = -1.74254054064128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -36376.801 -36376.801 -36708.072 -36708.072 320.39296 320.39296 159707.22 159707.22 1025.2607 1025.2607 32000 -36381.639 -36381.639 -36705.932 -36705.932 313.64386 313.64386 159811.2 159811.2 179.46072 179.46072 Loop time of 37.4903 on 1 procs for 1000 steps with 8000 atoms Performance: 2.305 ns/day, 10.414 hours/ns, 26.674 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.065 | 37.065 | 37.065 | 0.0 | 98.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037131 | 0.037131 | 0.037131 | 0.0 | 0.10 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.35766 | 0.35766 | 0.35766 | 0.0 | 0.95 Other | | 0.0302 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227186.0 ave 227186 max 227186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227186 Ave neighs/atom = 28.398250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.993702994743, Press = -0.57835339145119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -36381.639 -36381.639 -36705.932 -36705.932 313.64386 313.64386 159811.2 159811.2 179.46072 179.46072 33000 -36375.981 -36375.981 -36707.519 -36707.519 320.6509 320.6509 159835.8 159835.8 107.89487 107.89487 Loop time of 38.9583 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.822 hours/ns, 25.668 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.523 | 38.523 | 38.523 | 0.0 | 98.88 Neigh | 0.041246 | 0.041246 | 0.041246 | 0.0 | 0.11 Comm | 0.037591 | 0.037591 | 0.037591 | 0.0 | 0.10 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.3061 | 0.3061 | 0.3061 | 0.0 | 0.79 Other | | 0.04993 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5059.00 ave 5059 max 5059 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227100.0 ave 227100 max 227100 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227100 Ave neighs/atom = 28.387500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.999752456793, Press = -1.20495872571492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -36375.981 -36375.981 -36707.519 -36707.519 320.6509 320.6509 159835.8 159835.8 107.89487 107.89487 34000 -36380.338 -36380.338 -36708.071 -36708.071 316.97124 316.97124 159794.22 159794.22 329.96064 329.96064 Loop time of 40.5932 on 1 procs for 1000 steps with 8000 atoms Performance: 2.128 ns/day, 11.276 hours/ns, 24.635 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.968 | 39.968 | 39.968 | 0.0 | 98.46 Neigh | 0.16275 | 0.16275 | 0.16275 | 0.0 | 0.40 Comm | 0.041278 | 0.041278 | 0.041278 | 0.0 | 0.10 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.33085 | 0.33085 | 0.33085 | 0.0 | 0.82 Other | | 0.09027 | | | 0.22 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5063.00 ave 5063 max 5063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346.0 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.418250 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019583354641, Press = -1.22136795306068 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -36380.338 -36380.338 -36708.071 -36708.071 316.97124 316.97124 159794.22 159794.22 329.96064 329.96064 35000 -36389.923 -36389.923 -36713.705 -36713.705 313.14968 313.14968 159818.5 159818.5 -17.792468 -17.792468 Loop time of 38.8325 on 1 procs for 1000 steps with 8000 atoms Performance: 2.225 ns/day, 10.787 hours/ns, 25.752 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.355 | 38.355 | 38.355 | 0.0 | 98.77 Neigh | 0.060612 | 0.060612 | 0.060612 | 0.0 | 0.16 Comm | 0.03779 | 0.03779 | 0.03779 | 0.0 | 0.10 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.32927 | 0.32927 | 0.32927 | 0.0 | 0.85 Other | | 0.04996 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227208.0 ave 227208 max 227208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227208 Ave neighs/atom = 28.401000 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.060575032095, Press = -1.16606616437981 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -36389.923 -36389.923 -36713.705 -36713.705 313.14968 313.14968 159818.5 159818.5 -17.792468 -17.792468 36000 -36382.063 -36382.063 -36705.753 -36705.753 313.06098 313.06098 159890.83 159890.83 -288.71958 -288.71958 Loop time of 38.4672 on 1 procs for 1000 steps with 8000 atoms Performance: 2.246 ns/day, 10.685 hours/ns, 25.996 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.99 | 37.99 | 37.99 | 0.0 | 98.76 Neigh | 0.041323 | 0.041323 | 0.041323 | 0.0 | 0.11 Comm | 0.037359 | 0.037359 | 0.037359 | 0.0 | 0.10 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.36841 | 0.36841 | 0.36841 | 0.0 | 0.96 Other | | 0.02994 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5056.00 ave 5056 max 5056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227192.0 ave 227192 max 227192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227192 Ave neighs/atom = 28.399000 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.056728569082, Press = -0.838720851886299 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -36382.063 -36382.063 -36705.753 -36705.753 313.06098 313.06098 159890.83 159890.83 -288.71958 -288.71958 37000 -36383.094 -36383.094 -36710.71 -36710.71 316.85861 316.85861 159920.68 159920.68 -413.4743 -413.4743 Loop time of 37.7807 on 1 procs for 1000 steps with 8000 atoms Performance: 2.287 ns/day, 10.495 hours/ns, 26.469 timesteps/s 93.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.325 | 37.325 | 37.325 | 0.0 | 98.79 Neigh | 0.06399 | 0.06399 | 0.06399 | 0.0 | 0.17 Comm | 0.037627 | 0.037627 | 0.037627 | 0.0 | 0.10 Output | 4.96e-05 | 4.96e-05 | 4.96e-05 | 0.0 | 0.00 Modify | 0.32481 | 0.32481 | 0.32481 | 0.0 | 0.86 Other | | 0.02959 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5062.00 ave 5062 max 5062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227284.0 ave 227284 max 227284 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227284 Ave neighs/atom = 28.410500 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.061707005075, Press = -1.62406776345433 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -36383.094 -36383.094 -36710.71 -36710.71 316.85861 316.85861 159920.68 159920.68 -413.4743 -413.4743 38000 -36383.747 -36383.747 -36706.639 -36706.639 312.28907 312.28907 159749.94 159749.94 312.74983 312.74983 Loop time of 38.362 on 1 procs for 1000 steps with 8000 atoms Performance: 2.252 ns/day, 10.656 hours/ns, 26.067 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.925 | 37.925 | 37.925 | 0.0 | 98.86 Neigh | 0.058825 | 0.058825 | 0.058825 | 0.0 | 0.15 Comm | 0.037946 | 0.037946 | 0.037946 | 0.0 | 0.10 Output | 6.23e-05 | 6.23e-05 | 6.23e-05 | 0.0 | 0.00 Modify | 0.31004 | 0.31004 | 0.31004 | 0.0 | 0.81 Other | | 0.03012 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227130.0 ave 227130 max 227130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227130 Ave neighs/atom = 28.391250 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.100970866409, Press = -1.16993780522411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -36383.747 -36383.747 -36706.639 -36706.639 312.28907 312.28907 159749.94 159749.94 312.74983 312.74983 39000 -36376.769 -36376.769 -36704.579 -36704.579 317.04619 317.04619 159833.78 159833.78 -108.46164 -108.46164 Loop time of 39.3462 on 1 procs for 1000 steps with 8000 atoms Performance: 2.196 ns/day, 10.929 hours/ns, 25.415 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.9 | 38.9 | 38.9 | 0.0 | 98.87 Neigh | 0.021123 | 0.021123 | 0.021123 | 0.0 | 0.05 Comm | 0.037341 | 0.037341 | 0.037341 | 0.0 | 0.09 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.35522 | 0.35522 | 0.35522 | 0.0 | 0.90 Other | | 0.03256 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5039.00 ave 5039 max 5039 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227124.0 ave 227124 max 227124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227124 Ave neighs/atom = 28.390500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.115340445146, Press = -1.47716728394965 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -36376.769 -36376.769 -36704.579 -36704.579 317.04619 317.04619 159833.78 159833.78 -108.46164 -108.46164 40000 -36380.978 -36380.978 -36707.898 -36707.898 316.18458 316.18458 159876.56 159876.56 -417.04061 -417.04061 Loop time of 37.8467 on 1 procs for 1000 steps with 8000 atoms Performance: 2.283 ns/day, 10.513 hours/ns, 26.422 timesteps/s 95.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.464 | 37.464 | 37.464 | 0.0 | 98.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0369 | 0.0369 | 0.0369 | 0.0 | 0.10 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.31519 | 0.31519 | 0.31519 | 0.0 | 0.83 Other | | 0.03028 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227302.0 ave 227302 max 227302 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227302 Ave neighs/atom = 28.412750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.11051106592, Press = -1.15909494700641 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -36380.978 -36380.978 -36707.898 -36707.898 316.18458 316.18458 159876.56 159876.56 -417.04061 -417.04061 41000 -36388.983 -36388.983 -36709.874 -36709.874 310.35366 310.35366 159894.38 159894.38 -474.07039 -474.07039 Loop time of 39.4169 on 1 procs for 1000 steps with 8000 atoms Performance: 2.192 ns/day, 10.949 hours/ns, 25.370 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.957 | 38.957 | 38.957 | 0.0 | 98.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036755 | 0.036755 | 0.036755 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.38455 | 0.38455 | 0.38455 | 0.0 | 0.98 Other | | 0.03838 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227194.0 ave 227194 max 227194 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227194 Ave neighs/atom = 28.399250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.075970360603, Press = -0.851012806908973 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -36388.983 -36388.983 -36709.874 -36709.874 310.35366 310.35366 159894.38 159894.38 -474.07039 -474.07039 42000 -36381.348 -36381.348 -36709.127 -36709.127 317.01561 317.01561 160018.05 160018.05 -997.91124 -997.91124 Loop time of 38.9488 on 1 procs for 1000 steps with 8000 atoms Performance: 2.218 ns/day, 10.819 hours/ns, 25.675 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.528 | 38.528 | 38.528 | 0.0 | 98.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0366 | 0.0366 | 0.0366 | 0.0 | 0.09 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.33326 | 0.33326 | 0.33326 | 0.0 | 0.86 Other | | 0.05056 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5046.00 ave 5046 max 5046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227296.0 ave 227296 max 227296 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227296 Ave neighs/atom = 28.412000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.078565668414, Press = -1.37112065900048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -36381.348 -36381.348 -36709.127 -36709.127 317.01561 317.01561 160018.05 160018.05 -997.91124 -997.91124 43000 -36391.88 -36391.88 -36712.671 -36712.671 310.25711 310.25711 159862.6 159862.6 -108.56414 -108.56414 Loop time of 36.5291 on 1 procs for 1000 steps with 8000 atoms Performance: 2.365 ns/day, 10.147 hours/ns, 27.375 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.134 | 36.134 | 36.134 | 0.0 | 98.92 Neigh | 0.018609 | 0.018609 | 0.018609 | 0.0 | 0.05 Comm | 0.03718 | 0.03718 | 0.03718 | 0.0 | 0.10 Output | 6.03e-05 | 6.03e-05 | 6.03e-05 | 0.0 | 0.00 Modify | 0.30959 | 0.30959 | 0.30959 | 0.0 | 0.85 Other | | 0.03006 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227158.0 ave 227158 max 227158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227158 Ave neighs/atom = 28.394750 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.070711485729, Press = -0.988011843930579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -36391.88 -36391.88 -36712.671 -36712.671 310.25711 310.25711 159862.6 159862.6 -108.56414 -108.56414 44000 -36382.17 -36382.17 -36706.954 -36706.954 314.1189 314.1189 159894.09 159894.09 -765.55261 -765.55261 Loop time of 38.3762 on 1 procs for 1000 steps with 8000 atoms Performance: 2.251 ns/day, 10.660 hours/ns, 26.058 timesteps/s 94.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.936 | 37.936 | 37.936 | 0.0 | 98.85 Neigh | 0.041526 | 0.041526 | 0.041526 | 0.0 | 0.11 Comm | 0.037994 | 0.037994 | 0.037994 | 0.0 | 0.10 Output | 4.53e-05 | 4.53e-05 | 4.53e-05 | 0.0 | 0.00 Modify | 0.3311 | 0.3311 | 0.3311 | 0.0 | 0.86 Other | | 0.03007 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5060.00 ave 5060 max 5060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227228.0 ave 227228 max 227228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227228 Ave neighs/atom = 28.403500 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04532082107, Press = -1.31595928436188 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -36382.17 -36382.17 -36706.954 -36706.954 314.1189 314.1189 159894.09 159894.09 -765.55261 -765.55261 45000 -36385.862 -36385.862 -36705.779 -36705.779 309.41188 309.41188 159934.1 159934.1 -667.35433 -667.35433 Loop time of 41.4463 on 1 procs for 1000 steps with 8000 atoms Performance: 2.085 ns/day, 11.513 hours/ns, 24.128 timesteps/s 86.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.968 | 40.968 | 40.968 | 0.0 | 98.85 Neigh | 0.04241 | 0.04241 | 0.04241 | 0.0 | 0.10 Comm | 0.038074 | 0.038074 | 0.038074 | 0.0 | 0.09 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.36774 | 0.36774 | 0.36774 | 0.0 | 0.89 Other | | 0.03004 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227162.0 ave 227162 max 227162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227162 Ave neighs/atom = 28.395250 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.059991114981, Press = -0.825897521721063 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -36385.862 -36385.862 -36705.779 -36705.779 309.41188 309.41188 159934.1 159934.1 -667.35433 -667.35433 46000 -36382.285 -36382.285 -36708.613 -36708.613 315.61305 315.61305 159727.41 159727.41 173.52888 173.52888 Loop time of 51.4783 on 1 procs for 1000 steps with 8000 atoms Performance: 1.678 ns/day, 14.300 hours/ns, 19.426 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.954 | 50.954 | 50.954 | 0.0 | 98.98 Neigh | 0.056944 | 0.056944 | 0.056944 | 0.0 | 0.11 Comm | 0.039445 | 0.039445 | 0.039445 | 0.0 | 0.08 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.39773 | 0.39773 | 0.39773 | 0.0 | 0.77 Other | | 0.03014 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065.00 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227308.0 ave 227308 max 227308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227308 Ave neighs/atom = 28.413500 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.074569071741, Press = -1.30220703787538 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -36382.285 -36382.285 -36708.613 -36708.613 315.61305 315.61305 159727.41 159727.41 173.52888 173.52888 47000 -36381.632 -36381.632 -36706.371 -36706.371 314.07578 314.07578 159869.3 159869.3 -361.20763 -361.20763 Loop time of 53.4723 on 1 procs for 1000 steps with 8000 atoms Performance: 1.616 ns/day, 14.853 hours/ns, 18.701 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.864 | 52.864 | 52.864 | 0.0 | 98.86 Neigh | 0.081717 | 0.081717 | 0.081717 | 0.0 | 0.15 Comm | 0.039207 | 0.039207 | 0.039207 | 0.0 | 0.07 Output | 4.59e-05 | 4.59e-05 | 4.59e-05 | 0.0 | 0.00 Modify | 0.43727 | 0.43727 | 0.43727 | 0.0 | 0.82 Other | | 0.04994 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5052.00 ave 5052 max 5052 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227338.0 ave 227338 max 227338 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227338 Ave neighs/atom = 28.417250 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.098811085279, Press = -1.33815897140813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -36381.632 -36381.632 -36706.371 -36706.371 314.07578 314.07578 159869.3 159869.3 -361.20763 -361.20763 48000 -36389.542 -36389.542 -36711.887 -36711.887 311.76041 311.76041 159926.71 159926.71 -403.67291 -403.67291 Loop time of 52.641 on 1 procs for 1000 steps with 8000 atoms Performance: 1.641 ns/day, 14.622 hours/ns, 18.997 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.065 | 52.065 | 52.065 | 0.0 | 98.91 Neigh | 0.021219 | 0.021219 | 0.021219 | 0.0 | 0.04 Comm | 0.058018 | 0.058018 | 0.058018 | 0.0 | 0.11 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.44784 | 0.44784 | 0.44784 | 0.0 | 0.85 Other | | 0.04897 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5051.00 ave 5051 max 5051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227308.0 ave 227308 max 227308 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227308 Ave neighs/atom = 28.413500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.100392196373, Press = -1.05563549599328 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -36389.542 -36389.542 -36711.887 -36711.887 311.76041 311.76041 159926.71 159926.71 -403.67291 -403.67291 49000 -36386.263 -36386.263 -36707.087 -36707.087 310.28932 310.28932 159821.84 159821.84 57.295232 57.295232 Loop time of 51.37 on 1 procs for 1000 steps with 8000 atoms Performance: 1.682 ns/day, 14.269 hours/ns, 19.467 timesteps/s 70.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.703 | 50.703 | 50.703 | 0.0 | 98.70 Neigh | 0.15925 | 0.15925 | 0.15925 | 0.0 | 0.31 Comm | 0.064235 | 0.064235 | 0.064235 | 0.0 | 0.13 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.39315 | 0.39315 | 0.39315 | 0.0 | 0.77 Other | | 0.04994 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5044.00 ave 5044 max 5044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227290.0 ave 227290 max 227290 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227290 Ave neighs/atom = 28.411250 Neighbor list builds = 5 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116649828436, Press = -0.870450870815572 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -36386.263 -36386.263 -36707.087 -36707.087 310.28932 310.28932 159821.84 159821.84 57.295232 57.295232 50000 -36377.978 -36377.978 -36703.186 -36703.186 314.52981 314.52981 159807.78 159807.78 144.79222 144.79222 Loop time of 53.6974 on 1 procs for 1000 steps with 8000 atoms Performance: 1.609 ns/day, 14.916 hours/ns, 18.623 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.157 | 53.157 | 53.157 | 0.0 | 98.99 Neigh | 0.020298 | 0.020298 | 0.020298 | 0.0 | 0.04 Comm | 0.056735 | 0.056735 | 0.056735 | 0.0 | 0.11 Output | 4.56e-05 | 4.56e-05 | 4.56e-05 | 0.0 | 0.00 Modify | 0.41349 | 0.41349 | 0.41349 | 0.0 | 0.77 Other | | 0.05025 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5045.00 ave 5045 max 5045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227346.0 ave 227346 max 227346 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227346 Ave neighs/atom = 28.418250 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.133558781432, Press = -1.23671653901668 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -36377.978 -36377.978 -36703.186 -36703.186 314.52981 314.52981 159807.78 159807.78 144.79222 144.79222 51000 -36386.927 -36386.927 -36708.031 -36708.031 310.55927 310.55927 159835.72 159835.72 -239.48911 -239.48911 Loop time of 54.1186 on 1 procs for 1000 steps with 8000 atoms Performance: 1.596 ns/day, 15.033 hours/ns, 18.478 timesteps/s 66.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.347 | 53.347 | 53.347 | 0.0 | 98.57 Neigh | 0.1118 | 0.1118 | 0.1118 | 0.0 | 0.21 Comm | 0.058934 | 0.058934 | 0.058934 | 0.0 | 0.11 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.57048 | 0.57048 | 0.57048 | 0.0 | 1.05 Other | | 0.03052 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042.00 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227206.0 ave 227206 max 227206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227206 Ave neighs/atom = 28.400750 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.144614061522, Press = -1.14881967306051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -36386.927 -36386.927 -36708.031 -36708.031 310.55927 310.55927 159835.72 159835.72 -239.48911 -239.48911 52000 -36381.725 -36381.725 -36706.45 -36706.45 314.06251 314.06251 159721.41 159721.41 603.00135 603.00135 Loop time of 52.029 on 1 procs for 1000 steps with 8000 atoms Performance: 1.661 ns/day, 14.452 hours/ns, 19.220 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.521 | 51.521 | 51.521 | 0.0 | 99.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037745 | 0.037745 | 0.037745 | 0.0 | 0.07 Output | 4.5e-05 | 4.5e-05 | 4.5e-05 | 0.0 | 0.00 Modify | 0.43925 | 0.43925 | 0.43925 | 0.0 | 0.84 Other | | 0.03049 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5064.00 ave 5064 max 5064 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227376.0 ave 227376 max 227376 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227376 Ave neighs/atom = 28.422000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.176851954672, Press = -1.11809727946757 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -36381.725 -36381.725 -36706.45 -36706.45 314.06251 314.06251 159721.41 159721.41 603.00135 603.00135 53000 -36382.428 -36382.428 -36708.096 -36708.096 314.97395 314.97395 159895.54 159895.54 -331.47158 -331.47158 Loop time of 52.404 on 1 procs for 1000 steps with 8000 atoms Performance: 1.649 ns/day, 14.557 hours/ns, 19.083 timesteps/s 68.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.826 | 51.826 | 51.826 | 0.0 | 98.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073186 | 0.073186 | 0.073186 | 0.0 | 0.14 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.47107 | 0.47107 | 0.47107 | 0.0 | 0.90 Other | | 0.0333 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5038.00 ave 5038 max 5038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227404.0 ave 227404 max 227404 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227404 Ave neighs/atom = 28.425500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.187512591524, Press = -1.1428641901701 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -36382.428 -36382.428 -36708.096 -36708.096 314.97395 314.97395 159895.54 159895.54 -331.47158 -331.47158 54000 -36385.686 -36385.686 -36709.546 -36709.546 313.22578 313.22578 159826.55 159826.55 163.0381 163.0381 Loop time of 52.1213 on 1 procs for 1000 steps with 8000 atoms Performance: 1.658 ns/day, 14.478 hours/ns, 19.186 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.432 | 51.432 | 51.432 | 0.0 | 98.68 Neigh | 0.041023 | 0.041023 | 0.041023 | 0.0 | 0.08 Comm | 0.07872 | 0.07872 | 0.07872 | 0.0 | 0.15 Output | 4.49e-05 | 4.49e-05 | 4.49e-05 | 0.0 | 0.00 Modify | 0.42927 | 0.42927 | 0.42927 | 0.0 | 0.82 Other | | 0.1406 | | | 0.27 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5053.00 ave 5053 max 5053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227278.0 ave 227278 max 227278 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227278 Ave neighs/atom = 28.409750 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.214336570394, Press = -0.847468393559788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -36385.686 -36385.686 -36709.546 -36709.546 313.22578 313.22578 159826.55 159826.55 163.0381 163.0381 55000 -36376.362 -36376.362 -36705.392 -36705.392 318.22532 318.22532 159853.08 159853.08 -429.16424 -429.16424 Loop time of 51.9578 on 1 procs for 1000 steps with 8000 atoms Performance: 1.663 ns/day, 14.433 hours/ns, 19.246 timesteps/s 68.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.331 | 51.331 | 51.331 | 0.0 | 98.79 Neigh | 0.070014 | 0.070014 | 0.070014 | 0.0 | 0.13 Comm | 0.058637 | 0.058637 | 0.058637 | 0.0 | 0.11 Output | 4.32e-05 | 4.32e-05 | 4.32e-05 | 0.0 | 0.00 Modify | 0.44856 | 0.44856 | 0.44856 | 0.0 | 0.86 Other | | 0.04985 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5050.00 ave 5050 max 5050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227192.0 ave 227192 max 227192 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227192 Ave neighs/atom = 28.399000 Neighbor list builds = 3 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.22804585632, Press = -0.647052484911731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -36376.362 -36376.362 -36705.392 -36705.392 318.22532 318.22532 159853.08 159853.08 -429.16424 -429.16424 56000 -36385.143 -36385.143 -36707.365 -36707.365 311.64154 311.64154 159878.63 159878.63 -334.7742 -334.7742 Loop time of 54.5179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.585 ns/day, 15.144 hours/ns, 18.343 timesteps/s 67.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.847 | 53.847 | 53.847 | 0.0 | 98.77 Neigh | 0.030452 | 0.030452 | 0.030452 | 0.0 | 0.06 Comm | 0.078776 | 0.078776 | 0.078776 | 0.0 | 0.14 Output | 4.26e-05 | 4.26e-05 | 4.26e-05 | 0.0 | 0.00 Modify | 0.49447 | 0.49447 | 0.49447 | 0.0 | 0.91 Other | | 0.06672 | | | 0.12 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5049.00 ave 5049 max 5049 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227228.0 ave 227228 max 227228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227228 Ave neighs/atom = 28.403500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.24513896645, Press = -0.959897208863042 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -36385.143 -36385.143 -36707.365 -36707.365 311.64154 311.64154 159878.63 159878.63 -334.7742 -334.7742 57000 -36388.866 -36388.866 -36710.843 -36710.843 311.40344 311.40344 159850.89 159850.89 -246.30785 -246.30785 Loop time of 54.7229 on 1 procs for 1000 steps with 8000 atoms Performance: 1.579 ns/day, 15.201 hours/ns, 18.274 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.132 | 54.132 | 54.132 | 0.0 | 98.92 Neigh | 0.064102 | 0.064102 | 0.064102 | 0.0 | 0.12 Comm | 0.039845 | 0.039845 | 0.039845 | 0.0 | 0.07 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.41502 | 0.41502 | 0.41502 | 0.0 | 0.76 Other | | 0.07166 | | | 0.13 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5065.00 ave 5065 max 5065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227232.0 ave 227232 max 227232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227232 Ave neighs/atom = 28.404000 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.247172877012, Press = -0.46126959001378 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -36388.866 -36388.866 -36710.843 -36710.843 311.40344 311.40344 159850.89 159850.89 -246.30785 -246.30785 58000 -36387.42 -36387.42 -36706.513 -36706.513 308.61438 308.61438 159930.39 159930.39 -626.24768 -626.24768 Loop time of 52.4724 on 1 procs for 1000 steps with 8000 atoms Performance: 1.647 ns/day, 14.576 hours/ns, 19.058 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 51.8 | 51.8 | 51.8 | 0.0 | 98.72 Neigh | 0.11937 | 0.11937 | 0.11937 | 0.0 | 0.23 Comm | 0.061358 | 0.061358 | 0.061358 | 0.0 | 0.12 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.46134 | 0.46134 | 0.46134 | 0.0 | 0.88 Other | | 0.02997 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5057.00 ave 5057 max 5057 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227182.0 ave 227182 max 227182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227182 Ave neighs/atom = 28.397750 Neighbor list builds = 4 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.217480923417, Press = -0.973642600690039 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -36387.42 -36387.42 -36706.513 -36706.513 308.61438 308.61438 159930.39 159930.39 -626.24768 -626.24768 59000 -36380.544 -36380.544 -36706.398 -36706.398 315.15376 315.15376 159792.77 159792.77 257.03189 257.03189 Loop time of 51.5171 on 1 procs for 1000 steps with 8000 atoms Performance: 1.677 ns/day, 14.310 hours/ns, 19.411 timesteps/s 70.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 50.93 | 50.93 | 50.93 | 0.0 | 98.86 Neigh | 0.02119 | 0.02119 | 0.02119 | 0.0 | 0.04 Comm | 0.061223 | 0.061223 | 0.061223 | 0.0 | 0.12 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.45036 | 0.45036 | 0.45036 | 0.0 | 0.87 Other | | 0.05462 | | | 0.11 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5058.00 ave 5058 max 5058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227148.0 ave 227148 max 227148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227148 Ave neighs/atom = 28.393500 Neighbor list builds = 1 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210171517957, Press = -0.758686447834699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -36380.544 -36380.544 -36706.398 -36706.398 315.15376 315.15376 159792.77 159792.77 257.03189 257.03189 60000 -36386.246 -36386.246 -36710.931 -36710.931 314.02302 314.02302 159773.08 159773.08 165.22071 165.22071 Loop time of 54.3128 on 1 procs for 1000 steps with 8000 atoms Performance: 1.591 ns/day, 15.087 hours/ns, 18.412 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.631 | 53.631 | 53.631 | 0.0 | 98.74 Neigh | 0.041706 | 0.041706 | 0.041706 | 0.0 | 0.08 Comm | 0.058005 | 0.058005 | 0.058005 | 0.0 | 0.11 Output | 6.81e-05 | 6.81e-05 | 6.81e-05 | 0.0 | 0.00 Modify | 0.55172 | 0.55172 | 0.55172 | 0.0 | 1.02 Other | | 0.03015 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5042.00 ave 5042 max 5042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 227142.0 ave 227142 max 227142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 227142 Ave neighs/atom = 28.392750 Neighbor list builds = 2 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 159835.219248015 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0