# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8809780403971668*${_u_distance} variable latticeconst_converted equal 2.8809780403971668*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88097804039717 Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_000 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23912.2170404509 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2170404509/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2170404509/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2170404509/(1*1*${_u_distance}) variable V0_metal equal 23912.2170404509/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23912.2170404509*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23912.2170404509 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*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 333.15 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 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6.5 ghost atom cutoff = 6.5 binsize = 3.25, bins = 9 9 9 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6.5 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8113.917 -8113.917 -8200 -8200 333.15 333.15 23912.217 23912.217 3845.1549 3845.1549 1000 -8023.5714 -8023.5714 -8112.0891 -8112.0891 342.57266 342.57266 24162.447 24162.447 2790.3881 2790.3881 Loop time of 38.394 on 1 procs for 1000 steps with 2000 atoms Performance: 2.250 ns/day, 10.665 hours/ns, 26.046 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.257 | 38.257 | 38.257 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025341 | 0.025341 | 0.025341 | 0.0 | 0.07 Output | 4.25e-05 | 4.25e-05 | 4.25e-05 | 0.0 | 0.00 Modify | 0.10151 | 0.10151 | 0.10151 | 0.0 | 0.26 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 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 = 112.00000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8023.5714 -8023.5714 -8112.0891 -8112.0891 342.57266 342.57266 24162.447 24162.447 2790.3881 2790.3881 2000 -8023.8531 -8023.8531 -8113.0504 -8113.0504 345.20271 345.20271 24192.445 24192.445 155.06883 155.06883 Loop time of 36.1299 on 1 procs for 1000 steps with 2000 atoms Performance: 2.391 ns/day, 10.036 hours/ns, 27.678 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.991 | 35.991 | 35.991 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025539 | 0.025539 | 0.025539 | 0.0 | 0.07 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.082262 | 0.082262 | 0.082262 | 0.0 | 0.23 Other | | 0.03053 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206862.0 ave 206862 max 206862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206862 Ave neighs/atom = 103.43100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8023.8531 -8023.8531 -8113.0504 -8113.0504 345.20271 345.20271 24192.445 24192.445 155.06883 155.06883 3000 -8025.8952 -8025.8952 -8111.9021 -8111.9021 332.85533 332.85533 24212.878 24212.878 -1420.653 -1420.653 Loop time of 37.1593 on 1 procs for 1000 steps with 2000 atoms Performance: 2.325 ns/day, 10.322 hours/ns, 26.911 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.01 | 37.01 | 37.01 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025758 | 0.025758 | 0.025758 | 0.0 | 0.07 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.11297 | 0.11297 | 0.11297 | 0.0 | 0.30 Other | | 0.01067 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206298.0 ave 206298 max 206298 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206298 Ave neighs/atom = 103.14900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8025.8952 -8025.8952 -8111.9021 -8111.9021 332.85533 332.85533 24212.878 24212.878 -1420.653 -1420.653 4000 -8022.7041 -8022.7041 -8112.6078 -8112.6078 347.93659 347.93659 24226.14 24226.14 -2685.5725 -2685.5725 Loop time of 37.0705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.331 ns/day, 10.297 hours/ns, 26.976 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.912 | 36.912 | 36.912 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025429 | 0.025429 | 0.025429 | 0.0 | 0.07 Output | 4.14e-05 | 4.14e-05 | 4.14e-05 | 0.0 | 0.00 Modify | 0.12308 | 0.12308 | 0.12308 | 0.0 | 0.33 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205476.0 ave 205476 max 205476 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205476 Ave neighs/atom = 102.73800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8022.7041 -8022.7041 -8112.6078 -8112.6078 347.93659 347.93659 24226.14 24226.14 -2685.5725 -2685.5725 5000 -8027.2273 -8027.2273 -8110.5049 -8110.5049 322.29281 322.29281 24208.564 24208.564 -861.00104 -861.00104 Loop time of 37.0695 on 1 procs for 1000 steps with 2000 atoms Performance: 2.331 ns/day, 10.297 hours/ns, 26.976 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.881 | 36.881 | 36.881 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045698 | 0.045698 | 0.045698 | 0.0 | 0.12 Output | 2.29e-05 | 2.29e-05 | 2.29e-05 | 0.0 | 0.00 Modify | 0.13204 | 0.13204 | 0.13204 | 0.0 | 0.36 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205474.0 ave 205474 max 205474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205474 Ave neighs/atom = 102.73700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 330.859379824321, Press = -333.405598413971 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8027.2273 -8027.2273 -8110.5049 -8110.5049 322.29281 322.29281 24208.564 24208.564 -861.00104 -861.00104 6000 -8023.515 -8023.515 -8109.6508 -8109.6508 333.35443 333.35443 24204.848 24204.848 -547.02935 -547.02935 Loop time of 38.0419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.271 ns/day, 10.567 hours/ns, 26.287 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.875 | 37.875 | 37.875 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048314 | 0.048314 | 0.048314 | 0.0 | 0.13 Output | 3.02e-05 | 3.02e-05 | 3.02e-05 | 0.0 | 0.00 Modify | 0.088099 | 0.088099 | 0.088099 | 0.0 | 0.23 Other | | 0.03081 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205762.0 ave 205762 max 205762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205762 Ave neighs/atom = 102.88100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.577523547263, Press = -50.163940700147 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8023.515 -8023.515 -8109.6508 -8109.6508 333.35443 333.35443 24204.848 24204.848 -547.02935 -547.02935 7000 -8026.001 -8026.001 -8109.2692 -8109.2692 322.25658 322.25658 24168.219 24168.219 2302.7954 2302.7954 Loop time of 37.442 on 1 procs for 1000 steps with 2000 atoms Performance: 2.308 ns/day, 10.401 hours/ns, 26.708 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.301 | 37.301 | 37.301 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025417 | 0.025417 | 0.025417 | 0.0 | 0.07 Output | 2.31e-05 | 2.31e-05 | 2.31e-05 | 0.0 | 0.00 Modify | 0.10528 | 0.10528 | 0.10528 | 0.0 | 0.28 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205704.0 ave 205704 max 205704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205704 Ave neighs/atom = 102.85200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.191085032372, Press = -30.3390396371603 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8026.001 -8026.001 -8109.2692 -8109.2692 322.25658 322.25658 24168.219 24168.219 2302.7954 2302.7954 8000 -8017.5659 -8017.5659 -8109.5193 -8109.5193 355.86921 355.86921 24153.293 24153.293 3911.8682 3911.8682 Loop time of 40.3288 on 1 procs for 1000 steps with 2000 atoms Performance: 2.142 ns/day, 11.202 hours/ns, 24.796 timesteps/s 74.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.167 | 40.167 | 40.167 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0256 | 0.0256 | 0.0256 | 0.0 | 0.06 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.10543 | 0.10543 | 0.10543 | 0.0 | 0.26 Other | | 0.03042 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206448.0 ave 206448 max 206448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206448 Ave neighs/atom = 103.22400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.238068893576, Press = -2.80932280509111 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8017.5659 -8017.5659 -8109.5193 -8109.5193 355.86921 355.86921 24153.293 24153.293 3911.8682 3911.8682 9000 -8026.1711 -8026.1711 -8112.2053 -8112.2053 332.9613 332.9613 24153.577 24153.577 3112.2476 3112.2476 Loop time of 39.3361 on 1 procs for 1000 steps with 2000 atoms Performance: 2.196 ns/day, 10.927 hours/ns, 25.422 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.214 | 39.214 | 39.214 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025645 | 0.025645 | 0.025645 | 0.0 | 0.07 Output | 3.03e-05 | 3.03e-05 | 3.03e-05 | 0.0 | 0.00 Modify | 0.085879 | 0.085879 | 0.085879 | 0.0 | 0.22 Other | | 0.01074 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206496.0 ave 206496 max 206496 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206496 Ave neighs/atom = 103.24800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.901014288532, Press = 11.6102393765335 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8026.1711 -8026.1711 -8112.2053 -8112.2053 332.9613 332.9613 24153.577 24153.577 3112.2476 3112.2476 10000 -8021.899 -8021.899 -8112.1422 -8112.1422 349.25044 349.25044 24198.789 24198.789 -317.94938 -317.94938 Loop time of 36.1263 on 1 procs for 1000 steps with 2000 atoms Performance: 2.392 ns/day, 10.035 hours/ns, 27.681 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.004 | 36.004 | 36.004 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025477 | 0.025477 | 0.025477 | 0.0 | 0.07 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.086526 | 0.086526 | 0.086526 | 0.0 | 0.24 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207068.0 ave 207068 max 207068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207068 Ave neighs/atom = 103.53400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.146618383002, Press = 7.50384811743636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8021.899 -8021.899 -8112.1422 -8112.1422 349.25044 349.25044 24198.789 24198.789 -317.94938 -317.94938 11000 -8026.4471 -8026.4471 -8111.4217 -8111.4217 328.86064 328.86064 24195.631 24195.631 -108.745 -108.745 Loop time of 36.6793 on 1 procs for 1000 steps with 2000 atoms Performance: 2.356 ns/day, 10.189 hours/ns, 27.263 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.515 | 36.515 | 36.515 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025509 | 0.025509 | 0.025509 | 0.0 | 0.07 Output | 2.04e-05 | 2.04e-05 | 2.04e-05 | 0.0 | 0.00 Modify | 0.12769 | 0.12769 | 0.12769 | 0.0 | 0.35 Other | | 0.01065 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205888.0 ave 205888 max 205888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205888 Ave neighs/atom = 102.94400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.12277991798, Press = 2.96968783557558 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8026.4471 -8026.4471 -8111.4217 -8111.4217 328.86064 328.86064 24195.631 24195.631 -108.745 -108.745 12000 -8024.6047 -8024.6047 -8113.2645 -8113.2645 343.12252 343.12252 24220.802 24220.802 -2472.3381 -2472.3381 Loop time of 37.9911 on 1 procs for 1000 steps with 2000 atoms Performance: 2.274 ns/day, 10.553 hours/ns, 26.322 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.798 | 37.798 | 37.798 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025449 | 0.025449 | 0.025449 | 0.0 | 0.07 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.13758 | 0.13758 | 0.13758 | 0.0 | 0.36 Other | | 0.03045 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205928.0 ave 205928 max 205928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205928 Ave neighs/atom = 102.96400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.239068738341, Press = 0.136527974023639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8024.6047 -8024.6047 -8113.2645 -8113.2645 343.12252 343.12252 24220.802 24220.802 -2472.3381 -2472.3381 13000 -8023.4386 -8023.4386 -8107.3232 -8107.3232 324.6419 324.6419 24230.067 24230.067 -2129.6475 -2129.6475 Loop time of 38.8261 on 1 procs for 1000 steps with 2000 atoms Performance: 2.225 ns/day, 10.785 hours/ns, 25.756 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.663 | 38.663 | 38.663 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045647 | 0.045647 | 0.045647 | 0.0 | 0.12 Output | 3.37e-05 | 3.37e-05 | 3.37e-05 | 0.0 | 0.00 Modify | 0.1066 | 0.1066 | 0.1066 | 0.0 | 0.27 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205728.0 ave 205728 max 205728 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205728 Ave neighs/atom = 102.86400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.246118407698, Press = -4.96859305535736 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8023.4386 -8023.4386 -8107.3232 -8107.3232 324.6419 324.6419 24230.067 24230.067 -2129.6475 -2129.6475 14000 -8024.2141 -8024.2141 -8112.269 -8112.269 340.78161 340.78161 24217.723 24217.723 -1858.8963 -1858.8963 Loop time of 36.6419 on 1 procs for 1000 steps with 2000 atoms Performance: 2.358 ns/day, 10.178 hours/ns, 27.291 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.501 | 36.501 | 36.501 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025478 | 0.025478 | 0.025478 | 0.0 | 0.07 Output | 2.38e-05 | 2.38e-05 | 2.38e-05 | 0.0 | 0.00 Modify | 0.10515 | 0.10515 | 0.10515 | 0.0 | 0.29 Other | | 0.01044 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 204898.0 ave 204898 max 204898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 204898 Ave neighs/atom = 102.44900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.49369471911, Press = -11.4232448350674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8024.2141 -8024.2141 -8112.269 -8112.269 340.78161 340.78161 24217.723 24217.723 -1858.8963 -1858.8963 15000 -8022.626 -8022.626 -8108.6129 -8108.6129 332.77834 332.77834 24187.333 24187.333 1150.5532 1150.5532 Loop time of 37.9012 on 1 procs for 1000 steps with 2000 atoms Performance: 2.280 ns/day, 10.528 hours/ns, 26.384 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.78 | 37.78 | 37.78 | 0.0 | 99.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025444 | 0.025444 | 0.025444 | 0.0 | 0.07 Output | 2.65e-05 | 2.65e-05 | 2.65e-05 | 0.0 | 0.00 Modify | 0.085338 | 0.085338 | 0.085338 | 0.0 | 0.23 Other | | 0.01052 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205820.0 ave 205820 max 205820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205820 Ave neighs/atom = 102.91000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.424679074348, Press = -7.41028653995287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8022.626 -8022.626 -8108.6129 -8108.6129 332.77834 332.77834 24187.333 24187.333 1150.5532 1150.5532 16000 -8024.0225 -8024.0225 -8111.9498 -8111.9498 340.28791 340.28791 24168.535 24168.535 2111.2141 2111.2141 Loop time of 36.281 on 1 procs for 1000 steps with 2000 atoms Performance: 2.381 ns/day, 10.078 hours/ns, 27.563 timesteps/s 83.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 36.138 | 36.138 | 36.138 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04571 | 0.04571 | 0.04571 | 0.0 | 0.13 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.08675 | 0.08675 | 0.08675 | 0.0 | 0.24 Other | | 0.01072 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206082.0 ave 206082 max 206082 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206082 Ave neighs/atom = 103.04100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.546797671352, Press = -1.23655863683904 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8024.0225 -8024.0225 -8111.9498 -8111.9498 340.28791 340.28791 24168.535 24168.535 2111.2141 2111.2141 17000 -8025.269 -8025.269 -8109.8357 -8109.8357 327.2821 327.2821 24165.732 24165.732 2672.8762 2672.8762 Loop time of 37.1496 on 1 procs for 1000 steps with 2000 atoms Performance: 2.326 ns/day, 10.319 hours/ns, 26.918 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.029 | 37.029 | 37.029 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025445 | 0.025445 | 0.025445 | 0.0 | 0.07 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.085206 | 0.085206 | 0.085206 | 0.0 | 0.23 Other | | 0.01042 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206434.0 ave 206434 max 206434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206434 Ave neighs/atom = 103.21700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.357163577992, Press = 1.49550404782498 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8025.269 -8025.269 -8109.8357 -8109.8357 327.2821 327.2821 24165.732 24165.732 2672.8762 2672.8762 18000 -8028.8292 -8028.8292 -8113.345 -8113.345 327.08469 327.08469 24168.572 24168.572 1644.14 1644.14 Loop time of 38.051 on 1 procs for 1000 steps with 2000 atoms Performance: 2.271 ns/day, 10.570 hours/ns, 26.281 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.907 | 37.907 | 37.907 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025606 | 0.025606 | 0.025606 | 0.0 | 0.07 Output | 2.34e-05 | 2.34e-05 | 2.34e-05 | 0.0 | 0.00 Modify | 0.087735 | 0.087735 | 0.087735 | 0.0 | 0.23 Other | | 0.03066 | | | 0.08 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206620.0 ave 206620 max 206620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206620 Ave neighs/atom = 103.31000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.137209164331, Press = 3.73805187739082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8028.8292 -8028.8292 -8113.345 -8113.345 327.08469 327.08469 24168.572 24168.572 1644.14 1644.14 19000 -8024.2256 -8024.2256 -8109.7926 -8109.7926 331.15327 331.15327 24197.679 24197.679 427.41559 427.41559 Loop time of 39.0636 on 1 procs for 1000 steps with 2000 atoms Performance: 2.212 ns/day, 10.851 hours/ns, 25.599 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.861 | 38.861 | 38.861 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045592 | 0.045592 | 0.045592 | 0.0 | 0.12 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.14532 | 0.14532 | 0.14532 | 0.0 | 0.37 Other | | 0.0113 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206692.0 ave 206692 max 206692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206692 Ave neighs/atom = 103.34600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.972264007718, Press = 7.3058224043499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8024.2256 -8024.2256 -8109.7926 -8109.7926 331.15327 331.15327 24197.679 24197.679 427.41559 427.41559 20000 -8027.706 -8027.706 -8110.1466 -8110.1466 319.05363 319.05363 24242.033 24242.033 -3707.6808 -3707.6808 Loop time of 35.567 on 1 procs for 1000 steps with 2000 atoms Performance: 2.429 ns/day, 9.880 hours/ns, 28.116 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.425 | 35.425 | 35.425 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025653 | 0.025653 | 0.025653 | 0.0 | 0.07 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.10572 | 0.10572 | 0.10572 | 0.0 | 0.30 Other | | 0.01065 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205872.0 ave 205872 max 205872 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205872 Ave neighs/atom = 102.93600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.965979683847, Press = 5.05776454190761 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8027.706 -8027.706 -8110.1466 -8110.1466 319.05363 319.05363 24242.033 24242.033 -3707.6808 -3707.6808 21000 -8024.6037 -8024.6037 -8109.4075 -8109.4075 328.19945 328.19945 24223.146 24223.146 -1659.9458 -1659.9458 Loop time of 32.2219 on 1 procs for 1000 steps with 2000 atoms Performance: 2.681 ns/day, 8.951 hours/ns, 31.035 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.085 | 32.085 | 32.085 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025717 | 0.025717 | 0.025717 | 0.0 | 0.08 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.10024 | 0.10024 | 0.10024 | 0.0 | 0.31 Other | | 0.01058 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205144.0 ave 205144 max 205144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205144 Ave neighs/atom = 102.57200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.882833420403, Press = -0.622338563058345 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8024.6037 -8024.6037 -8109.4075 -8109.4075 328.19945 328.19945 24223.146 24223.146 -1659.9458 -1659.9458 22000 -8025.1046 -8025.1046 -8110.3421 -8110.3421 329.87803 329.87803 24201.384 24201.384 -24.200409 -24.200409 Loop time of 31.4714 on 1 procs for 1000 steps with 2000 atoms Performance: 2.745 ns/day, 8.742 hours/ns, 31.775 timesteps/s 94.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.35 | 31.35 | 31.35 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025221 | 0.025221 | 0.025221 | 0.0 | 0.08 Output | 2.6e-05 | 2.6e-05 | 2.6e-05 | 0.0 | 0.00 Modify | 0.085508 | 0.085508 | 0.085508 | 0.0 | 0.27 Other | | 0.01039 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205658.0 ave 205658 max 205658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205658 Ave neighs/atom = 102.82900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.644362129334, Press = -1.34842991757322 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8025.1046 -8025.1046 -8110.3421 -8110.3421 329.87803 329.87803 24201.384 24201.384 -24.200409 -24.200409 23000 -8025.4336 -8025.4336 -8112.0674 -8112.0674 335.28184 335.28184 24182.197 24182.197 804.17517 804.17517 Loop time of 32.4207 on 1 procs for 1000 steps with 2000 atoms Performance: 2.665 ns/day, 9.006 hours/ns, 30.844 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.279 | 32.279 | 32.279 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025206 | 0.025206 | 0.025206 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.33 Other | | 0.01051 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205798.0 ave 205798 max 205798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205798 Ave neighs/atom = 102.89900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.539003842415, Press = -0.856130285967376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8025.4336 -8025.4336 -8112.0674 -8112.0674 335.28184 335.28184 24182.197 24182.197 804.17517 804.17517 24000 -8025.3614 -8025.3614 -8110.7175 -8110.7175 330.33682 330.33682 24167.468 24167.468 2373.0371 2373.0371 Loop time of 30.6956 on 1 procs for 1000 steps with 2000 atoms Performance: 2.815 ns/day, 8.527 hours/ns, 32.578 timesteps/s 97.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.575 | 30.575 | 30.575 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025236 | 0.025236 | 0.025236 | 0.0 | 0.08 Output | 5.44e-05 | 5.44e-05 | 5.44e-05 | 0.0 | 0.00 Modify | 0.084905 | 0.084905 | 0.084905 | 0.0 | 0.28 Other | | 0.01034 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206440.0 ave 206440 max 206440 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206440 Ave neighs/atom = 103.22000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.320310601985, Press = 2.63764603465371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8025.3614 -8025.3614 -8110.7175 -8110.7175 330.33682 330.33682 24167.468 24167.468 2373.0371 2373.0371 25000 -8026.7986 -8026.7986 -8111.7861 -8111.7861 328.91022 328.91022 24193.479 24193.479 78.259556 78.259556 Loop time of 30.4703 on 1 procs for 1000 steps with 2000 atoms Performance: 2.836 ns/day, 8.464 hours/ns, 32.819 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.349 | 30.349 | 30.349 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025288 | 0.025288 | 0.025288 | 0.0 | 0.08 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.085453 | 0.085453 | 0.085453 | 0.0 | 0.28 Other | | 0.01029 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206462.0 ave 206462 max 206462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206462 Ave neighs/atom = 103.23100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.284164492018, Press = 3.85242695838005 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8026.7986 -8026.7986 -8111.7861 -8111.7861 328.91022 328.91022 24193.479 24193.479 78.259556 78.259556 26000 -8021.0185 -8021.0185 -8109.607 -8109.607 342.84643 342.84643 24232.424 24232.424 -2487.7994 -2487.7994 Loop time of 29.481 on 1 procs for 1000 steps with 2000 atoms Performance: 2.931 ns/day, 8.189 hours/ns, 33.920 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.361 | 29.361 | 29.361 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025037 | 0.025037 | 0.025037 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.085158 | 0.085158 | 0.085158 | 0.0 | 0.29 Other | | 0.01026 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206088.0 ave 206088 max 206088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206088 Ave neighs/atom = 103.04400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.287916937748, Press = 2.34993218322999 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8021.0185 -8021.0185 -8109.607 -8109.607 342.84643 342.84643 24232.424 24232.424 -2487.7994 -2487.7994 27000 -8026.7318 -8026.7318 -8110.6351 -8110.6351 324.71423 324.71423 24223.072 24223.072 -2350.486 -2350.486 Loop time of 29.8887 on 1 procs for 1000 steps with 2000 atoms Performance: 2.891 ns/day, 8.302 hours/ns, 33.457 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.767 | 29.767 | 29.767 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025227 | 0.025227 | 0.025227 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.08549 | 0.08549 | 0.08549 | 0.0 | 0.29 Other | | 0.01099 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205184.0 ave 205184 max 205184 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205184 Ave neighs/atom = 102.59200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.420927735822, Press = 0.148458998236271 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8026.7318 -8026.7318 -8110.6351 -8110.6351 324.71423 324.71423 24223.072 24223.072 -2350.486 -2350.486 28000 -8023.2268 -8023.2268 -8108.6126 -8108.6126 330.45179 330.45179 24213.303 24213.303 -1024.5976 -1024.5976 Loop time of 29.3221 on 1 procs for 1000 steps with 2000 atoms Performance: 2.947 ns/day, 8.145 hours/ns, 34.104 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.202 | 29.202 | 29.202 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025029 | 0.025029 | 0.025029 | 0.0 | 0.09 Output | 2.32e-05 | 2.32e-05 | 2.32e-05 | 0.0 | 0.00 Modify | 0.084344 | 0.084344 | 0.084344 | 0.0 | 0.29 Other | | 0.0103 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205398.0 ave 205398 max 205398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205398 Ave neighs/atom = 102.69900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.491662947821, Press = -0.275631265083515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8023.2268 -8023.2268 -8108.6126 -8108.6126 330.45179 330.45179 24213.303 24213.303 -1024.5976 -1024.5976 29000 -8026.2029 -8026.2029 -8110.2147 -8110.2147 325.1343 325.1343 24200.992 24200.992 -287.29801 -287.29801 Loop time of 29.4728 on 1 procs for 1000 steps with 2000 atoms Performance: 2.932 ns/day, 8.187 hours/ns, 33.930 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.353 | 29.353 | 29.353 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 0.08 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.084693 | 0.084693 | 0.084693 | 0.0 | 0.29 Other | | 0.01032 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205424.0 ave 205424 max 205424 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205424 Ave neighs/atom = 102.71200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.590807307678, Press = -1.34976418146435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8026.2029 -8026.2029 -8110.2147 -8110.2147 325.1343 325.1343 24200.992 24200.992 -287.29801 -287.29801 30000 -8021.6691 -8021.6691 -8109.7323 -8109.7323 340.81351 340.81351 24200.767 24200.767 -31.970701 -31.970701 Loop time of 29.809 on 1 procs for 1000 steps with 2000 atoms Performance: 2.898 ns/day, 8.280 hours/ns, 33.547 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.688 | 29.688 | 29.688 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025099 | 0.025099 | 0.025099 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.0853 | 0.0853 | 0.0853 | 0.0 | 0.29 Other | | 0.01036 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205818.0 ave 205818 max 205818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205818 Ave neighs/atom = 102.90900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.637846923897, Press = -1.49498514095627 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8021.6691 -8021.6691 -8109.7323 -8109.7323 340.81351 340.81351 24200.767 24200.767 -31.970701 -31.970701 31000 -8024.8224 -8024.8224 -8110.6119 -8110.6119 332.01414 332.01414 24183.065 24183.065 975.75227 975.75227 Loop time of 29.5631 on 1 procs for 1000 steps with 2000 atoms Performance: 2.923 ns/day, 8.212 hours/ns, 33.826 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.44 | 29.44 | 29.44 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025027 | 0.025027 | 0.025027 | 0.0 | 0.08 Output | 2.55e-05 | 2.55e-05 | 2.55e-05 | 0.0 | 0.00 Modify | 0.08509 | 0.08509 | 0.08509 | 0.0 | 0.29 Other | | 0.01272 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205744.0 ave 205744 max 205744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205744 Ave neighs/atom = 102.87200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.64781235523, Press = -1.59811180951866 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8024.8224 -8024.8224 -8110.6119 -8110.6119 332.01414 332.01414 24183.065 24183.065 975.75227 975.75227 32000 -8024.3132 -8024.3132 -8110.5036 -8110.5036 333.56595 333.56595 24144.005 24144.005 4196.3968 4196.3968 Loop time of 29.5387 on 1 procs for 1000 steps with 2000 atoms Performance: 2.925 ns/day, 8.205 hours/ns, 33.854 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.418 | 29.418 | 29.418 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025594 | 0.025594 | 0.025594 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.084893 | 0.084893 | 0.084893 | 0.0 | 0.29 Other | | 0.01041 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206226.0 ave 206226 max 206226 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206226 Ave neighs/atom = 103.11300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.63821119795, Press = -1.01554525782496 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8024.3132 -8024.3132 -8110.5036 -8110.5036 333.56595 333.56595 24144.005 24144.005 4196.3968 4196.3968 33000 -8031.5192 -8031.5192 -8114.5483 -8114.5483 321.33108 321.33108 24140.278 24140.278 3271.3398 3271.3398 Loop time of 29.7149 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.254 hours/ns, 33.653 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.594 | 29.594 | 29.594 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025093 | 0.025093 | 0.025093 | 0.0 | 0.08 Output | 2.23e-05 | 2.23e-05 | 2.23e-05 | 0.0 | 0.00 Modify | 0.08511 | 0.08511 | 0.08511 | 0.0 | 0.29 Other | | 0.01049 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206934.0 ave 206934 max 206934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206934 Ave neighs/atom = 103.46700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.525992908417, Press = 1.0627372056448 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8031.5192 -8031.5192 -8114.5483 -8114.5483 321.33108 321.33108 24140.278 24140.278 3271.3398 3271.3398 34000 -8023.3987 -8023.3987 -8107.4512 -8107.4512 325.2921 325.2921 24186.908 24186.908 1517.8402 1517.8402 Loop time of 30.2368 on 1 procs for 1000 steps with 2000 atoms Performance: 2.857 ns/day, 8.399 hours/ns, 33.072 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.113 | 30.113 | 30.113 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025385 | 0.025385 | 0.025385 | 0.0 | 0.08 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.088113 | 0.088113 | 0.088113 | 0.0 | 0.29 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 207228.0 ave 207228 max 207228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 207228 Ave neighs/atom = 103.61400 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.472375487241, Press = 1.76447599806728 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8023.3987 -8023.3987 -8107.4512 -8107.4512 325.2921 325.2921 24186.908 24186.908 1517.8402 1517.8402 35000 -8023.3666 -8023.3666 -8109.4899 -8109.4899 333.30582 333.30582 24211.788 24211.788 -911.36301 -911.36301 Loop time of 30.1148 on 1 procs for 1000 steps with 2000 atoms Performance: 2.869 ns/day, 8.365 hours/ns, 33.206 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.993 | 29.993 | 29.993 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025245 | 0.025245 | 0.025245 | 0.0 | 0.08 Output | 2.86e-05 | 2.86e-05 | 2.86e-05 | 0.0 | 0.00 Modify | 0.085574 | 0.085574 | 0.085574 | 0.0 | 0.28 Other | | 0.01048 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205984.0 ave 205984 max 205984 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205984 Ave neighs/atom = 102.99200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416267696001, Press = 1.11005605439069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8023.3666 -8023.3666 -8109.4899 -8109.4899 333.30582 333.30582 24211.788 24211.788 -911.36301 -911.36301 36000 -8026.0982 -8026.0982 -8111.227 -8111.227 329.45701 329.45701 24217.647 24217.647 -1738.0069 -1738.0069 Loop time of 29.833 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.287 hours/ns, 33.520 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.712 | 29.712 | 29.712 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02527 | 0.02527 | 0.02527 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.085216 | 0.085216 | 0.085216 | 0.0 | 0.29 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205678.0 ave 205678 max 205678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205678 Ave neighs/atom = 102.83900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.467536984803, Press = 0.379320889025197 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8026.0982 -8026.0982 -8111.227 -8111.227 329.45701 329.45701 24217.647 24217.647 -1738.0069 -1738.0069 37000 -8022.0308 -8022.0308 -8110.6435 -8110.6435 342.94018 342.94018 24229.149 24229.149 -2267.9304 -2267.9304 Loop time of 29.7872 on 1 procs for 1000 steps with 2000 atoms Performance: 2.901 ns/day, 8.274 hours/ns, 33.571 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.667 | 29.667 | 29.667 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025113 | 0.025113 | 0.025113 | 0.0 | 0.08 Output | 2.28e-05 | 2.28e-05 | 2.28e-05 | 0.0 | 0.00 Modify | 0.085086 | 0.085086 | 0.085086 | 0.0 | 0.29 Other | | 0.01043 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205586.0 ave 205586 max 205586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205586 Ave neighs/atom = 102.79300 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.534400624676, Press = -1.25614862600855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8022.0308 -8022.0308 -8110.6435 -8110.6435 342.94018 342.94018 24229.149 24229.149 -2267.9304 -2267.9304 38000 -8025.3446 -8025.3446 -8111.3004 -8111.3004 332.65776 332.65776 24216.408 24216.408 -1582.4407 -1582.4407 Loop time of 29.7093 on 1 procs for 1000 steps with 2000 atoms Performance: 2.908 ns/day, 8.253 hours/ns, 33.660 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.589 | 29.589 | 29.589 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025118 | 0.025118 | 0.025118 | 0.0 | 0.08 Output | 2.35e-05 | 2.35e-05 | 2.35e-05 | 0.0 | 0.00 Modify | 0.084907 | 0.084907 | 0.084907 | 0.0 | 0.29 Other | | 0.01033 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205238.0 ave 205238 max 205238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205238 Ave neighs/atom = 102.61900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.573293544715, Press = -2.05926102199369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8025.3446 -8025.3446 -8111.3004 -8111.3004 332.65776 332.65776 24216.408 24216.408 -1582.4407 -1582.4407 39000 -8019.7731 -8019.7731 -8108.1042 -8108.1042 341.85032 341.85032 24194.612 24194.612 888.6208 888.6208 Loop time of 29.5984 on 1 procs for 1000 steps with 2000 atoms Performance: 2.919 ns/day, 8.222 hours/ns, 33.786 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.478 | 29.478 | 29.478 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024923 | 0.024923 | 0.024923 | 0.0 | 0.08 Output | 2.9e-05 | 2.9e-05 | 2.9e-05 | 0.0 | 0.00 Modify | 0.084885 | 0.084885 | 0.084885 | 0.0 | 0.29 Other | | 0.01036 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205622.0 ave 205622 max 205622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205622 Ave neighs/atom = 102.81100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.648800670867, Press = -4.0274006541801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8019.7731 -8019.7731 -8108.1042 -8108.1042 341.85032 341.85032 24194.612 24194.612 888.6208 888.6208 40000 -8025.1335 -8025.1335 -8111.0494 -8111.0494 332.50332 332.50332 24173.126 24173.126 1995.7618 1995.7618 Loop time of 30.0511 on 1 procs for 1000 steps with 2000 atoms Performance: 2.875 ns/day, 8.348 hours/ns, 33.277 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.93 | 29.93 | 29.93 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025261 | 0.025261 | 0.025261 | 0.0 | 0.08 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085827 | 0.085827 | 0.085827 | 0.0 | 0.29 Other | | 0.01038 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206032.0 ave 206032 max 206032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206032 Ave neighs/atom = 103.01600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.666016949994, Press = -0.603132406037939 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8025.1335 -8025.1335 -8111.0494 -8111.0494 332.50332 332.50332 24173.126 24173.126 1995.7618 1995.7618 41000 -8026.1705 -8026.1705 -8111.5469 -8111.5469 330.41565 330.41565 24175.09 24175.09 1642.4871 1642.4871 Loop time of 29.9714 on 1 procs for 1000 steps with 2000 atoms Performance: 2.883 ns/day, 8.325 hours/ns, 33.365 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.848 | 29.848 | 29.848 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02512 | 0.02512 | 0.02512 | 0.0 | 0.08 Output | 2.99e-05 | 2.99e-05 | 2.99e-05 | 0.0 | 0.00 Modify | 0.087403 | 0.087403 | 0.087403 | 0.0 | 0.29 Other | | 0.01043 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206392.0 ave 206392 max 206392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206392 Ave neighs/atom = 103.19600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.735931945334, Press = -0.0337602759892699 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8026.1705 -8026.1705 -8111.5469 -8111.5469 330.41565 330.41565 24175.09 24175.09 1642.4871 1642.4871 42000 -8026.8779 -8026.8779 -8114.5804 -8114.5804 339.41769 339.41769 24181.312 24181.312 759.16736 759.16736 Loop time of 29.6215 on 1 procs for 1000 steps with 2000 atoms Performance: 2.917 ns/day, 8.228 hours/ns, 33.759 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.501 | 29.501 | 29.501 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025009 | 0.025009 | 0.025009 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.085321 | 0.085321 | 0.085321 | 0.0 | 0.29 Other | | 0.01032 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206698.0 ave 206698 max 206698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206698 Ave neighs/atom = 103.34900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.628587412418, Press = 0.525729862720791 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8026.8779 -8026.8779 -8114.5804 -8114.5804 339.41769 339.41769 24181.312 24181.312 759.16736 759.16736 43000 -8024.6263 -8024.6263 -8111.0548 -8111.0548 334.48718 334.48718 24187.685 24187.685 791.65746 791.65746 Loop time of 29.8437 on 1 procs for 1000 steps with 2000 atoms Performance: 2.895 ns/day, 8.290 hours/ns, 33.508 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.723 | 29.723 | 29.723 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025225 | 0.025225 | 0.025225 | 0.0 | 0.08 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.08521 | 0.08521 | 0.08521 | 0.0 | 0.29 Other | | 0.01052 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206714.0 ave 206714 max 206714 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206714 Ave neighs/atom = 103.35700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.606668326917, Press = 1.642058944657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8024.6263 -8024.6263 -8111.0548 -8111.0548 334.48718 334.48718 24187.685 24187.685 791.65746 791.65746 44000 -8026.4762 -8026.4762 -8110.5963 -8110.5963 325.55346 325.55346 24215.471 24215.471 -1469.0156 -1469.0156 Loop time of 29.4724 on 1 procs for 1000 steps with 2000 atoms Performance: 2.932 ns/day, 8.187 hours/ns, 33.930 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.353 | 29.353 | 29.353 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024903 | 0.024903 | 0.024903 | 0.0 | 0.08 Output | 5.95e-05 | 5.95e-05 | 5.95e-05 | 0.0 | 0.00 Modify | 0.084407 | 0.084407 | 0.084407 | 0.0 | 0.29 Other | | 0.0103 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206262.0 ave 206262 max 206262 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206262 Ave neighs/atom = 103.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.503040768201, Press = 2.44849063499648 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8026.4762 -8026.4762 -8110.5963 -8110.5963 325.55346 325.55346 24215.471 24215.471 -1469.0156 -1469.0156 45000 -8025.1419 -8025.1419 -8110.2096 -8110.2096 329.22108 329.22108 24233.069 24233.069 -2660.1536 -2660.1536 Loop time of 29.9966 on 1 procs for 1000 steps with 2000 atoms Performance: 2.880 ns/day, 8.332 hours/ns, 33.337 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.875 | 29.875 | 29.875 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025169 | 0.025169 | 0.025169 | 0.0 | 0.08 Output | 3.3e-05 | 3.3e-05 | 3.3e-05 | 0.0 | 0.00 Modify | 0.085682 | 0.085682 | 0.085682 | 0.0 | 0.29 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205770.0 ave 205770 max 205770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205770 Ave neighs/atom = 102.88500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.465305963793, Press = 1.09582199012632 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8025.1419 -8025.1419 -8110.2096 -8110.2096 329.22108 329.22108 24233.069 24233.069 -2660.1536 -2660.1536 46000 -8021.5929 -8021.5929 -8109.3049 -8109.3049 339.45427 339.45427 24240.869 24240.869 -3249.9059 -3249.9059 Loop time of 30.0303 on 1 procs for 1000 steps with 2000 atoms Performance: 2.877 ns/day, 8.342 hours/ns, 33.300 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.909 | 29.909 | 29.909 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025382 | 0.025382 | 0.025382 | 0.0 | 0.08 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.08561 | 0.08561 | 0.08561 | 0.0 | 0.29 Other | | 0.0106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205352.0 ave 205352 max 205352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205352 Ave neighs/atom = 102.67600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.416965322634, Press = -0.554871690640525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8021.5929 -8021.5929 -8109.3049 -8109.3049 339.45427 339.45427 24240.869 24240.869 -3249.9059 -3249.9059 47000 -8024.905 -8024.905 -8109.248 -8109.248 326.41598 326.41598 24205.491 24205.491 -479.81968 -479.81968 Loop time of 29.8855 on 1 procs for 1000 steps with 2000 atoms Performance: 2.891 ns/day, 8.302 hours/ns, 33.461 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.764 | 29.764 | 29.764 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025383 | 0.025383 | 0.025383 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.085487 | 0.085487 | 0.085487 | 0.0 | 0.29 Other | | 0.01046 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205120.0 ave 205120 max 205120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205120 Ave neighs/atom = 102.56000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.466727778384, Press = -0.742963129424233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8024.905 -8024.905 -8109.248 -8109.248 326.41598 326.41598 24205.491 24205.491 -479.81968 -479.81968 48000 -8024.1823 -8024.1823 -8111.4518 -8111.4518 337.74187 337.74187 24196.736 24196.736 -157.29324 -157.29324 Loop time of 29.8338 on 1 procs for 1000 steps with 2000 atoms Performance: 2.896 ns/day, 8.287 hours/ns, 33.519 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.712 | 29.712 | 29.712 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025156 | 0.025156 | 0.025156 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.085202 | 0.085202 | 0.085202 | 0.0 | 0.29 Other | | 0.0112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205902.0 ave 205902 max 205902 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205902 Ave neighs/atom = 102.95100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.456424095117, Press = -1.00590071953673 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -8024.1823 -8024.1823 -8111.4518 -8111.4518 337.74187 337.74187 24196.736 24196.736 -157.29324 -157.29324 49000 -8027.4962 -8027.4962 -8113.3998 -8113.3998 332.45603 332.45603 24176.48 24176.48 1106.9891 1106.9891 Loop time of 29.7366 on 1 procs for 1000 steps with 2000 atoms Performance: 2.906 ns/day, 8.260 hours/ns, 33.629 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.616 | 29.616 | 29.616 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02526 | 0.02526 | 0.02526 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.085152 | 0.085152 | 0.085152 | 0.0 | 0.29 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206038.0 ave 206038 max 206038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206038 Ave neighs/atom = 103.01900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.397524281272, Press = -0.479359335902844 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -8027.4962 -8027.4962 -8113.3998 -8113.3998 332.45603 332.45603 24176.48 24176.48 1106.9891 1106.9891 50000 -8021.3531 -8021.3531 -8110.6867 -8110.6867 345.73007 345.73007 24152.455 24152.455 3612.8945 3612.8945 Loop time of 30.199 on 1 procs for 1000 steps with 2000 atoms Performance: 2.861 ns/day, 8.389 hours/ns, 33.114 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.077 | 30.077 | 30.077 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025141 | 0.025141 | 0.025141 | 0.0 | 0.08 Output | 2.89e-05 | 2.89e-05 | 2.89e-05 | 0.0 | 0.00 Modify | 0.086014 | 0.086014 | 0.086014 | 0.0 | 0.28 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206534.0 ave 206534 max 206534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206534 Ave neighs/atom = 103.26700 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.386766381439, Press = 0.143136560989479 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -8021.3531 -8021.3531 -8110.6867 -8110.6867 345.73007 345.73007 24152.455 24152.455 3612.8945 3612.8945 51000 -8024.7982 -8024.7982 -8112.2475 -8112.2475 338.43789 338.43789 24165.644 24165.644 2260.3123 2260.3123 Loop time of 29.9383 on 1 procs for 1000 steps with 2000 atoms Performance: 2.886 ns/day, 8.316 hours/ns, 33.402 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.817 | 29.817 | 29.817 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025278 | 0.025278 | 0.025278 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.085237 | 0.085237 | 0.085237 | 0.0 | 0.28 Other | | 0.01037 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206736.0 ave 206736 max 206736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206736 Ave neighs/atom = 103.36800 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.369009556154, Press = 1.97347089425744 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -8024.7982 -8024.7982 -8112.2475 -8112.2475 338.43789 338.43789 24165.644 24165.644 2260.3123 2260.3123 52000 -8024.6113 -8024.6113 -8111.6355 -8111.6355 336.7925 336.7925 24205.347 24205.347 -726.10555 -726.10555 Loop time of 30.3239 on 1 procs for 1000 steps with 2000 atoms Performance: 2.849 ns/day, 8.423 hours/ns, 32.977 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.202 | 30.202 | 30.202 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025352 | 0.025352 | 0.025352 | 0.0 | 0.08 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.085914 | 0.085914 | 0.085914 | 0.0 | 0.28 Other | | 0.01045 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 206652.0 ave 206652 max 206652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 206652 Ave neighs/atom = 103.32600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.331812354693, Press = 1.13379698825567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -8024.6113 -8024.6113 -8111.6355 -8111.6355 336.7925 336.7925 24205.347 24205.347 -726.10555 -726.10555 53000 -8021.7885 -8021.7885 -8109.76 -8109.76 340.45876 340.45876 24220.909 24220.909 -1564.2525 -1564.2525 Loop time of 29.7217 on 1 procs for 1000 steps with 2000 atoms Performance: 2.907 ns/day, 8.256 hours/ns, 33.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.601 | 29.601 | 29.601 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025299 | 0.025299 | 0.025299 | 0.0 | 0.09 Output | 3.01e-05 | 3.01e-05 | 3.01e-05 | 0.0 | 0.00 Modify | 0.085175 | 0.085175 | 0.085175 | 0.0 | 0.29 Other | | 0.01048 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205838.0 ave 205838 max 205838 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205838 Ave neighs/atom = 102.91900 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 333.28798392544, Press = 0.46639533525199 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.134 | 4.134 | 4.134 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -8021.7885 -8021.7885 -8109.76 -8109.76 340.45876 340.45876 24220.909 24220.909 -1564.2525 -1564.2525 54000 -8022.42 -8022.42 -8110.9188 -8110.9188 342.49971 342.49971 24223.894 24223.894 -2086.9963 -2086.9963 Loop time of 29.9413 on 1 procs for 1000 steps with 2000 atoms Performance: 2.886 ns/day, 8.317 hours/ns, 33.399 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.82 | 29.82 | 29.82 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025296 | 0.025296 | 0.025296 | 0.0 | 0.08 Output | 2.27e-05 | 2.27e-05 | 2.27e-05 | 0.0 | 0.00 Modify | 0.085646 | 0.085646 | 0.085646 | 0.0 | 0.29 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 205640.0 ave 205640 max 205640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 205640 Ave neighs/atom = 102.82000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 24197.0685318888 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0