# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.976109810173512*${_u_distance} variable latticeconst_converted equal 2.976109810173512*1 lattice bcc ${latticeconst_converted} lattice bcc 2.97610981017351 Lattice spacing in x,y,z = 2.97611 2.97611 2.97611 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (29.7611 29.7611 29.7611) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000544071 secs variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style reax/c /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFn7bQm/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFn7bQm/ffield.reax.V_O_C_H V Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXFn7bQm/ffield.reax.V_O_C_H with DATE: 2011-02-18 WARNING: Changed valency_val to valency_boc for X (src/USER-REAXC/reaxc_ffield.cpp:315) fix reaxqeq all qeq/reax 1 0.0 10.0 1.0e-6 reax/c #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 50.9415 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 26360.0879100994 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*1*${_u_distance}) variable V0_metal equal 26360.0879100994/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 26360.0879100994*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 26360.0879100994 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1000 timestep ${timestep_converted} timestep 1 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*0.986923266716013 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1000 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 273.15 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 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/23.0605480120695 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/23.0605480120695 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/0.986923266716013 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 4000, page size: 100000 master list distance cutoff = 12 ghost atom cutoff = 12 binsize = 6, bins = 5 5 5 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair reax/c, perpetual attributes: half, newton off, ghost pair build: half/bin/newtoff/ghost stencil: half/ghost/bin/3d/newtoff bin: standard (2) fix qeq/reax, perpetual, copy from (1) attributes: half, newton off, ghost pair build: copy stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 440 | 440 | 440 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -257466.9 -11164.821 -259094.5 -11235.401 273.15 273.15 26360.088 26360.088 2822.5821 2859.9814 1000 -255861.4 -11095.2 -257432.44 -11163.327 263.65807 263.65807 26416.507 26416.507 881.20715 892.88315 Loop time of 356.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.962 hours/ns, 2.807 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.83 | 298.83 | 298.83 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10683 | 0.10683 | 0.10683 | 0.0 | 0.03 Output | 6.6996e-05 | 6.6996e-05 | 6.6996e-05 | 0.0 | 0.00 Modify | 57.308 | 57.308 | 57.308 | 0.0 | 16.09 Other | | 0.01914 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10691 ave 10691 max 10691 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 745107 ave 745107 max 745107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 745107 Ave neighs/atom = 372.553 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -255861.4 -11095.2 -257432.44 -11163.327 263.65807 263.65807 26416.507 26416.507 881.20715 892.88315 2000 -255777.85 -11091.577 -257452.15 -11164.182 280.98829 280.98829 26439.388 26439.388 -1567.7128 -1588.485 Loop time of 354.202 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.389 hours/ns, 2.823 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.29 | 297.29 | 297.29 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099531 | 0.099531 | 0.099531 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 56.766 | 56.766 | 56.766 | 0.0 | 16.03 Other | | 0.04512 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746726 ave 746726 max 746726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746726 Ave neighs/atom = 373.363 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -255777.85 -11091.577 -257452.15 -11164.182 280.98829 280.98829 26439.388 26439.388 -1567.7128 -1588.485 3000 -255888 -11096.354 -257589.18 -11170.124 285.49756 285.49756 26427.579 26427.579 -498.23225 -504.83383 Loop time of 358.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.638 hours/ns, 2.788 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.41 | 300.41 | 300.41 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099821 | 0.099821 | 0.099821 | 0.0 | 0.03 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 58.154 | 58.154 | 58.154 | 0.0 | 16.21 Other | | 0.03266 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746711 ave 746711 max 746711 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746711 Ave neighs/atom = 373.356 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -255888 -11096.354 -257589.18 -11170.124 285.49756 285.49756 26427.579 26427.579 -498.23225 -504.83383 4000 -255779.39 -11091.644 -257370.49 -11160.641 267.02501 267.02501 26421.831 26421.831 529.82368 536.84384 Loop time of 353.669 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.241 hours/ns, 2.828 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.71 | 296.71 | 296.71 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10491 | 0.10491 | 0.10491 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 56.837 | 56.837 | 56.837 | 0.0 | 16.07 Other | | 0.019 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746927 ave 746927 max 746927 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746927 Ave neighs/atom = 373.464 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -255779.39 -11091.644 -257370.49 -11160.641 267.02501 267.02501 26421.831 26421.831 529.82368 536.84384 5000 -255864.15 -11095.32 -257609.01 -11170.984 292.82806 292.82806 26413.431 26413.431 1040.9487 1054.7413 Loop time of 359.569 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.880 hours/ns, 2.781 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.14 | 302.14 | 302.14 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073433 | 0.073433 | 0.073433 | 0.0 | 0.02 Output | 8.1062e-05 | 8.1062e-05 | 8.1062e-05 | 0.0 | 0.00 Modify | 57.333 | 57.333 | 57.333 | 0.0 | 15.94 Other | | 0.01909 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10627 ave 10627 max 10627 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746816 ave 746816 max 746816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746816 Ave neighs/atom = 373.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 270.160685893286, Press = -130.529853644508 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -255864.15 -11095.32 -257609.01 -11170.984 292.82806 292.82806 26413.431 26413.431 1040.9487 1054.7413 6000 -255866.94 -11095.44 -257343.39 -11159.465 247.78358 247.78358 26425.447 26425.447 -117.86216 -119.42383 Loop time of 359.749 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.930 hours/ns, 2.780 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.34 | 302.34 | 302.34 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099744 | 0.099744 | 0.099744 | 0.0 | 0.03 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 57.28 | 57.28 | 57.28 | 0.0 | 15.92 Other | | 0.032 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746973 ave 746973 max 746973 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746973 Ave neighs/atom = 373.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.471697128321, Press = -34.9295696419368 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -255866.94 -11095.44 -257343.39 -11159.465 247.78358 247.78358 26425.447 26425.447 -117.86216 -119.42383 7000 -255827.94 -11093.749 -257384.4 -11161.244 261.2107 261.2107 26441.221 26441.221 -1763.3619 -1786.7265 Loop time of 362.576 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.715 hours/ns, 2.758 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.26 | 304.26 | 304.26 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087572 | 0.087572 | 0.087572 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 58.208 | 58.208 | 58.208 | 0.0 | 16.05 Other | | 0.01895 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10649 ave 10649 max 10649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746671 ave 746671 max 746671 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746671 Ave neighs/atom = 373.336 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.338990868829, Press = -9.71636967036884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -255827.94 -11093.749 -257384.4 -11161.244 261.2107 261.2107 26441.221 26441.221 -1763.3619 -1786.7265 8000 -255879.88 -11096.002 -257450.2 -11164.097 263.53694 263.53694 26433.007 26433.007 -974.91275 -987.83034 Loop time of 366.411 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.781 hours/ns, 2.729 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.81 | 307.81 | 307.81 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073506 | 0.073506 | 0.073506 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 58.507 | 58.507 | 58.507 | 0.0 | 15.97 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746718 ave 746718 max 746718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746718 Ave neighs/atom = 373.359 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.645011375098, Press = 8.86545503506239 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -255879.88 -11096.002 -257450.2 -11164.097 263.53694 263.53694 26433.007 26433.007 -974.91275 -987.83034 9000 -255825.13 -11093.628 -257461.95 -11164.607 274.69588 274.69588 26394.868 26394.868 3249.1299 3292.1808 Loop time of 360.793 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.220 hours/ns, 2.772 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.98 | 302.98 | 302.98 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092651 | 0.092651 | 0.092651 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 57.705 | 57.705 | 57.705 | 0.0 | 15.99 Other | | 0.0191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746778 ave 746778 max 746778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746778 Ave neighs/atom = 373.389 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.471286476558, Press = 8.04288403423022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -255825.13 -11093.628 -257461.95 -11164.607 274.69588 274.69588 26394.868 26394.868 3249.1299 3292.1808 10000 -255831.88 -11093.92 -257507 -11166.56 281.12449 281.12449 26400.513 26400.513 2614.9548 2649.603 Loop time of 368.277 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.299 hours/ns, 2.715 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.55 | 309.55 | 309.55 | 0.0 | 84.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0811 | 0.0811 | 0.0811 | 0.0 | 0.02 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 58.628 | 58.628 | 58.628 | 0.0 | 15.92 Other | | 0.01981 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10640 ave 10640 max 10640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746972 ave 746972 max 746972 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746972 Ave neighs/atom = 373.486 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.570515283796, Press = -11.5233328869962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -255831.88 -11093.92 -257507 -11166.56 281.12449 281.12449 26400.513 26400.513 2614.9548 2649.603 11000 -255831.59 -11093.908 -257538.64 -11167.933 286.4838 286.4838 26435.127 26435.127 -1189.9427 -1205.7094 Loop time of 355.723 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.812 hours/ns, 2.811 timesteps/s 77.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.63 | 298.63 | 298.63 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092253 | 0.092253 | 0.092253 | 0.0 | 0.03 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 56.986 | 56.986 | 56.986 | 0.0 | 16.02 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746981 ave 746981 max 746981 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746981 Ave neighs/atom = 373.49 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.410399319449, Press = -6.20208672282112 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -255831.59 -11093.908 -257538.64 -11167.933 286.4838 286.4838 26435.127 26435.127 -1189.9427 -1205.7094 12000 -255804.12 -11092.716 -257397.1 -11161.795 267.34034 267.34034 26434.278 26434.278 -968.98902 -981.82813 Loop time of 360.216 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.060 hours/ns, 2.776 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.38 | 302.38 | 302.38 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10327 | 0.10327 | 0.10327 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 57.716 | 57.716 | 57.716 | 0.0 | 16.02 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746858 ave 746858 max 746858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746858 Ave neighs/atom = 373.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.600192713065, Press = -0.466515893608807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -255804.12 -11092.716 -257397.1 -11161.795 267.34034 267.34034 26434.278 26434.278 -968.98902 -981.82813 13000 -255833.86 -11094.006 -257434.22 -11163.404 268.57883 268.57883 26420.676 26420.676 446.18415 452.09609 Loop time of 360.233 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.065 hours/ns, 2.776 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.42 | 302.42 | 302.42 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09973 | 0.09973 | 0.09973 | 0.0 | 0.03 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 57.668 | 57.668 | 57.668 | 0.0 | 16.01 Other | | 0.0462 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746685 ave 746685 max 746685 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746685 Ave neighs/atom = 373.342 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.783075022296, Press = 1.09230123755341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -255833.86 -11094.006 -257434.22 -11163.404 268.57883 268.57883 26420.676 26420.676 446.18415 452.09609 14000 -255810.4 -11092.989 -257489.13 -11165.785 281.73048 281.73048 26406.689 26406.689 1961.1309 1987.1159 Loop time of 361.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.410 hours/ns, 2.766 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.34 | 303.34 | 303.34 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10189 | 0.10189 | 0.10189 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 58.015 | 58.015 | 58.015 | 0.0 | 16.05 Other | | 0.01919 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746845 ave 746845 max 746845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746845 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.95891763058, Press = -1.42809345130028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -255810.4 -11092.989 -257489.13 -11165.785 281.73048 281.73048 26406.689 26406.689 1961.1309 1987.1159 15000 -255817.44 -11093.294 -257449.27 -11164.057 273.85907 273.85907 26419.557 26419.557 555.03581 562.39003 Loop time of 367.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.235 ns/day, 102.208 hours/ns, 2.718 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 309.17 | 309.17 | 309.17 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10031 | 0.10031 | 0.10031 | 0.0 | 0.03 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 58.624 | 58.624 | 58.624 | 0.0 | 15.93 Other | | 0.05035 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10667 ave 10667 max 10667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746843 ave 746843 max 746843 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746843 Ave neighs/atom = 373.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 271.903670793976, Press = -8.52167482799383 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -255817.44 -11093.294 -257449.27 -11164.057 273.85907 273.85907 26419.557 26419.557 555.03581 562.39003 16000 -255899.66 -11096.86 -257525.53 -11167.364 272.85808 272.85808 26455.852 26455.852 -3536.8604 -3583.7238 Loop time of 363.039 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.844 hours/ns, 2.755 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.48 | 304.48 | 304.48 | 0.0 | 83.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099986 | 0.099986 | 0.099986 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.419 | 58.419 | 58.419 | 0.0 | 16.09 Other | | 0.0452 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746950 ave 746950 max 746950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746950 Ave neighs/atom = 373.475 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.854730547554, Press = -3.95827734800219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -255899.66 -11096.86 -257525.53 -11167.364 272.85808 272.85808 26455.852 26455.852 -3536.8604 -3583.7238 17000 -255803.99 -11092.711 -257403.63 -11162.078 268.45662 268.45662 26436.539 26436.539 -1263.2986 -1280.0373 Loop time of 365.13 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.425 hours/ns, 2.739 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.34 | 306.34 | 306.34 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088221 | 0.088221 | 0.088221 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 58.678 | 58.678 | 58.678 | 0.0 | 16.07 Other | | 0.01937 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746858 ave 746858 max 746858 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746858 Ave neighs/atom = 373.429 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.796000954762, Press = 2.3306410408801 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -255803.99 -11092.711 -257403.63 -11162.078 268.45662 268.45662 26436.539 26436.539 -1263.2986 -1280.0373 18000 -255783.06 -11091.803 -257473.12 -11165.091 283.63189 283.63189 26411.555 26411.555 1460.7706 1480.1258 Loop time of 357.942 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.428 hours/ns, 2.794 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.96 | 299.96 | 299.96 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086534 | 0.086534 | 0.086534 | 0.0 | 0.02 Output | 4.9829e-05 | 4.9829e-05 | 4.9829e-05 | 0.0 | 0.00 Modify | 57.878 | 57.878 | 57.878 | 0.0 | 16.17 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746770 ave 746770 max 746770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746770 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 271.869047157138, Press = 1.1136865976106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -255783.06 -11091.803 -257473.12 -11165.091 283.63189 283.63189 26411.555 26411.555 1460.7706 1480.1258 19000 -255868.67 -11095.516 -257529.17 -11167.521 278.67053 278.67053 26414.448 26414.448 935.95844 948.35988 Loop time of 370.732 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.981 hours/ns, 2.697 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.32 | 311.32 | 311.32 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11072 | 0.11072 | 0.11072 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 59.265 | 59.265 | 59.265 | 0.0 | 15.99 Other | | 0.03238 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746833 ave 746833 max 746833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746833 Ave neighs/atom = 373.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.083397908205, Press = -1.659164790807 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -255868.67 -11095.516 -257529.17 -11167.521 278.67053 278.67053 26414.448 26414.448 935.95844 948.35988 20000 -255775.15 -11091.46 -257440.21 -11163.664 279.43711 279.43711 26427.889 26427.889 -264.52296 -268.02789 Loop time of 359.182 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.773 hours/ns, 2.784 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.74 | 300.74 | 300.74 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099857 | 0.099857 | 0.099857 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 58.296 | 58.296 | 58.296 | 0.0 | 16.23 Other | | 0.0469 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746962 ave 746962 max 746962 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746962 Ave neighs/atom = 373.481 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.162023181739, Press = -1.45251366687174 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -255775.15 -11091.46 -257440.21 -11163.664 279.43711 279.43711 26427.889 26427.889 -264.52296 -268.02789 21000 -255850.71 -11094.737 -257547.52 -11168.318 284.76545 284.76545 26426.47 26426.47 -325.90208 -330.22028 Loop time of 353.662 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.239 hours/ns, 2.828 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.63 | 296.63 | 296.63 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08874 | 0.08874 | 0.08874 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 56.92 | 56.92 | 56.92 | 0.0 | 16.09 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746949 ave 746949 max 746949 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746949 Ave neighs/atom = 373.474 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.374061800313, Press = -0.818465935659883 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -255850.71 -11094.737 -257547.52 -11168.318 284.76545 284.76545 26426.47 26426.47 -325.90208 -330.22028 22000 -255782.04 -11091.759 -257444.55 -11163.852 279.00796 279.00796 26425.668 26425.668 -45.460342 -46.062692 Loop time of 358.623 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.618 hours/ns, 2.788 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.49 | 300.49 | 300.49 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1222 | 0.1222 | 0.1222 | 0.0 | 0.03 Output | 4.9114e-05 | 4.9114e-05 | 4.9114e-05 | 0.0 | 0.00 Modify | 57.993 | 57.993 | 57.993 | 0.0 | 16.17 Other | | 0.01888 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10641 ave 10641 max 10641 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746812 ave 746812 max 746812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746812 Ave neighs/atom = 373.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.493719837914, Press = -0.712551981400704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -255782.04 -11091.759 -257444.55 -11163.852 279.00796 279.00796 26425.668 26425.668 -45.460342 -46.062692 23000 -255860.92 -11095.18 -257491.33 -11165.881 273.6203 273.6203 26418.733 26418.733 481.64991 488.03177 Loop time of 361.17 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.325 hours/ns, 2.769 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.02 | 303.02 | 303.02 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11082 | 0.11082 | 0.11082 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 58.019 | 58.019 | 58.019 | 0.0 | 16.06 Other | | 0.01919 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746888 ave 746888 max 746888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746888 Ave neighs/atom = 373.444 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.547689895795, Press = -0.702951872742435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -255860.92 -11095.18 -257491.33 -11165.881 273.6203 273.6203 26418.733 26418.733 481.64991 488.03177 24000 -255783.21 -11091.81 -257473.93 -11165.126 283.74266 283.74266 26423.562 26423.562 112.15383 113.63987 Loop time of 364.184 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.162 hours/ns, 2.746 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.75 | 305.75 | 305.75 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14024 | 0.14024 | 0.14024 | 0.0 | 0.04 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 58.279 | 58.279 | 58.279 | 0.0 | 16.00 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10652 ave 10652 max 10652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746865 ave 746865 max 746865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746865 Ave neighs/atom = 373.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.643641509297, Press = -1.73875431404537 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -255783.21 -11091.81 -257473.93 -11165.126 283.74266 283.74266 26423.562 26423.562 112.15383 113.63987 25000 -255888.71 -11096.385 -257566.93 -11169.159 281.64369 281.64369 26436.084 26436.084 -1466.8867 -1486.323 Loop time of 363.099 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.861 hours/ns, 2.754 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.94 | 304.94 | 304.94 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11024 | 0.11024 | 0.11024 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 58.012 | 58.012 | 58.012 | 0.0 | 15.98 Other | | 0.03724 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10655 ave 10655 max 10655 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746895 ave 746895 max 746895 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746895 Ave neighs/atom = 373.447 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.588490803102, Press = -1.70640874247917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -255888.71 -11096.385 -257566.93 -11169.159 281.64369 281.64369 26436.084 26436.084 -1466.8867 -1486.323 26000 -255811.52 -11093.037 -257413.96 -11162.526 268.92747 268.92747 26439.662 26439.662 -1645.2326 -1667.0319 Loop time of 356.814 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.115 hours/ns, 2.803 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.48 | 299.48 | 299.48 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095979 | 0.095979 | 0.095979 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.209 | 57.209 | 57.209 | 0.0 | 16.03 Other | | 0.03222 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10665 ave 10665 max 10665 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746780 ave 746780 max 746780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746780 Ave neighs/atom = 373.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.485941361232, Press = 0.706774924754181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -255811.52 -11093.037 -257413.96 -11162.526 268.92747 268.92747 26439.662 26439.662 -1645.2326 -1667.0319 27000 -255904.5 -11097.069 -257464.95 -11164.737 261.88059 261.88059 26399.86 26399.86 2515.5512 2548.8822 Loop time of 364.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.346 hours/ns, 2.741 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.16 | 306.16 | 306.16 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11036 | 0.11036 | 0.11036 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.527 | 58.527 | 58.527 | 0.0 | 16.04 Other | | 0.04495 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746769 ave 746769 max 746769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746769 Ave neighs/atom = 373.385 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.471305123639, Press = 1.54220974644552 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -255904.5 -11097.069 -257464.95 -11164.737 261.88059 261.88059 26399.86 26399.86 2515.5512 2548.8822 28000 -255811.61 -11093.041 -257492.13 -11165.916 282.03226 282.03226 26399.175 26399.175 2735.2688 2771.5112 Loop time of 362.242 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.623 hours/ns, 2.761 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.25 | 304.25 | 304.25 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08633 | 0.08633 | 0.08633 | 0.0 | 0.02 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 57.89 | 57.89 | 57.89 | 0.0 | 15.98 Other | | 0.0204 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746951 ave 746951 max 746951 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746951 Ave neighs/atom = 373.476 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.426125525373, Press = -1.92141938008682 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -255811.61 -11093.041 -257492.13 -11165.916 282.03226 282.03226 26399.175 26399.175 2735.2688 2771.5112 29000 -255830.9 -11093.878 -257410.29 -11162.367 265.05849 265.05849 26430.118 26430.118 -583.92445 -591.66145 Loop time of 363.686 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 101.024 hours/ns, 2.750 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.28 | 305.28 | 305.28 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.08018 | 0.08018 | 0.08018 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 58.303 | 58.303 | 58.303 | 0.0 | 16.03 Other | | 0.01924 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747038 ave 747038 max 747038 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747038 Ave neighs/atom = 373.519 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.425206976318, Press = -2.12089602523259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -255830.9 -11093.878 -257410.29 -11162.367 265.05849 265.05849 26430.118 26430.118 -583.92445 -591.66145 30000 -255873.69 -11095.733 -257435.08 -11163.442 262.03721 262.03721 26431.271 26431.271 -744.7909 -754.65938 Loop time of 357.597 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.332 hours/ns, 2.796 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.97 | 298.97 | 298.97 | 0.0 | 83.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086757 | 0.086757 | 0.086757 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.52 | 58.52 | 58.52 | 0.0 | 16.36 Other | | 0.01876 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746682 ave 746682 max 746682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746682 Ave neighs/atom = 373.341 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.481570636056, Press = -0.755140627038525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -255873.69 -11095.733 -257435.08 -11163.442 262.03721 262.03721 26431.271 26431.271 -744.7909 -754.65938 31000 -255790.45 -11092.124 -257407.39 -11162.241 271.35973 271.35973 26425.449 26425.449 -17.838358 -18.074716 Loop time of 364.051 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.125 hours/ns, 2.747 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.9 | 304.9 | 304.9 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.097489 | 0.097489 | 0.097489 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 59.008 | 59.008 | 59.008 | 0.0 | 16.21 Other | | 0.04522 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746653 ave 746653 max 746653 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746653 Ave neighs/atom = 373.327 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.532933458078, Press = -0.362056997186495 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -255790.45 -11092.124 -257407.39 -11162.241 271.35973 271.35973 26425.449 26425.449 -17.838358 -18.074716 32000 -255859.4 -11095.113 -257440.38 -11163.671 265.32664 265.32664 26412.266 26412.266 1245.2705 1261.7703 Loop time of 353.392 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.164 hours/ns, 2.830 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.61 | 296.61 | 296.61 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085594 | 0.085594 | 0.085594 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 56.676 | 56.676 | 56.676 | 0.0 | 16.04 Other | | 0.01894 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746833 ave 746833 max 746833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746833 Ave neighs/atom = 373.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.621947013582, Press = -0.55980974568485 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -255859.4 -11095.113 -257440.38 -11163.671 265.32664 265.32664 26412.266 26412.266 1245.2705 1261.7703 33000 -255737.35 -11089.821 -257465.73 -11164.77 290.06171 290.06171 26415.917 26415.917 1024.9888 1038.5699 Loop time of 362.112 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.587 hours/ns, 2.762 timesteps/s 76.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.84 | 303.84 | 303.84 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087143 | 0.087143 | 0.087143 | 0.0 | 0.02 Output | 2.3842e-05 | 2.3842e-05 | 2.3842e-05 | 0.0 | 0.00 Modify | 58.162 | 58.162 | 58.162 | 0.0 | 16.06 Other | | 0.0189 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10616 ave 10616 max 10616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746960 ave 746960 max 746960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746960 Ave neighs/atom = 373.48 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.721716263652, Press = -2.3044497576631 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -255737.35 -11089.821 -257465.73 -11164.77 290.06171 290.06171 26415.917 26415.917 1024.9888 1038.5699 34000 -255798.02 -11092.452 -257476.74 -11165.248 281.72796 281.72796 26448.476 26448.476 -2579.9966 -2614.1815 Loop time of 360.07 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.019 hours/ns, 2.777 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.41 | 301.41 | 301.41 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099802 | 0.099802 | 0.099802 | 0.0 | 0.03 Output | 0.00012898 | 0.00012898 | 0.00012898 | 0.0 | 0.00 Modify | 58.543 | 58.543 | 58.543 | 0.0 | 16.26 Other | | 0.01877 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10661 ave 10661 max 10661 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746862 ave 746862 max 746862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746862 Ave neighs/atom = 373.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.748035741183, Press = -2.1145515058295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -255798.02 -11092.452 -257476.74 -11165.248 281.72796 281.72796 26448.476 26448.476 -2579.9966 -2614.1815 35000 -255890.09 -11096.444 -257441.2 -11163.707 260.31246 260.31246 26443.965 26443.965 -2193.7482 -2222.8154 Loop time of 364.553 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.265 hours/ns, 2.743 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.09 | 305.09 | 305.09 | 0.0 | 83.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11501 | 0.11501 | 0.11501 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 59.31 | 59.31 | 59.31 | 0.0 | 16.27 Other | | 0.03595 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10638 ave 10638 max 10638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746755 ave 746755 max 746755 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746755 Ave neighs/atom = 373.377 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.707563169731, Press = 0.246574468868362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -255890.09 -11096.444 -257441.2 -11163.707 260.31246 260.31246 26443.965 26443.965 -2193.7482 -2222.8154 36000 -255818.41 -11093.336 -257418.87 -11162.739 268.59548 268.59548 26411.065 26411.065 1479.031 1498.6281 Loop time of 371.552 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 103.209 hours/ns, 2.691 timesteps/s 75.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.38 | 311.38 | 311.38 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075172 | 0.075172 | 0.075172 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 60.068 | 60.068 | 60.068 | 0.0 | 16.17 Other | | 0.03233 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746847 ave 746847 max 746847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746847 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.674694001637, Press = 0.808886499062771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -255818.41 -11093.336 -257418.87 -11162.739 268.59548 268.59548 26411.065 26411.065 1479.031 1498.6281 37000 -255838.25 -11094.196 -257496.84 -11166.12 278.35007 278.35007 26402.572 26402.572 2280.9172 2311.1393 Loop time of 363.05 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.847 hours/ns, 2.754 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.71 | 303.71 | 303.71 | 0.0 | 83.65 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12681 | 0.12681 | 0.12681 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.192 | 59.192 | 59.192 | 0.0 | 16.30 Other | | 0.02504 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10623 ave 10623 max 10623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746839 ave 746839 max 746839 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746839 Ave neighs/atom = 373.42 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.67534057304, Press = -1.0179366942897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -255838.25 -11094.196 -257496.84 -11166.12 278.35007 278.35007 26402.572 26402.572 2280.9172 2311.1393 38000 -255765.28 -11091.032 -257442.37 -11163.758 281.4549 281.4549 26428.224 26428.224 -307.35147 -311.42388 Loop time of 356.984 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.162 hours/ns, 2.801 timesteps/s 77.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 298.31 | 298.31 | 298.31 | 0.0 | 83.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.03 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 58.553 | 58.553 | 58.553 | 0.0 | 16.40 Other | | 0.01888 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 747022 ave 747022 max 747022 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 747022 Ave neighs/atom = 373.511 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.734380285981, Press = -1.70104447597413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -255765.28 -11091.032 -257442.37 -11163.758 281.4549 281.4549 26428.224 26428.224 -307.35147 -311.42388 39000 -255835.63 -11094.083 -257479.19 -11165.354 275.82732 275.82732 26434.96 26434.96 -1206.2359 -1222.2185 Loop time of 365.028 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.397 hours/ns, 2.740 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.63 | 305.63 | 305.63 | 0.0 | 83.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073893 | 0.073893 | 0.073893 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 59.308 | 59.308 | 59.308 | 0.0 | 16.25 Other | | 0.0191 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746841 ave 746841 max 746841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746841 Ave neighs/atom = 373.421 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.771369456651, Press = -0.858461455410796 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -255835.63 -11094.083 -257479.19 -11165.354 275.82732 275.82732 26434.96 26434.96 -1206.2359 -1222.2185 40000 -255785.9 -11091.926 -257389.62 -11161.47 269.14154 269.14154 26426.965 26426.965 -183.65803 -186.0915 Loop time of 359.945 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.985 hours/ns, 2.778 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.83 | 301.83 | 301.83 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10615 | 0.10615 | 0.10615 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 57.987 | 57.987 | 57.987 | 0.0 | 16.11 Other | | 0.019 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746825 ave 746825 max 746825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746825 Ave neighs/atom = 373.413 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.855819619572, Press = -0.230709731212975 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -255785.9 -11091.926 -257389.62 -11161.47 269.14154 269.14154 26426.965 26426.965 -183.65803 -186.0915 41000 -255797.29 -11092.42 -257428.06 -11163.137 273.68233 273.68233 26407.524 26407.524 1825.1154 1849.2981 Loop time of 363.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 101.042 hours/ns, 2.749 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.72 | 304.72 | 304.72 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075807 | 0.075807 | 0.075807 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.937 | 58.937 | 58.937 | 0.0 | 16.20 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746857 ave 746857 max 746857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746857 Ave neighs/atom = 373.428 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.879558786061, Press = -0.313244522812361 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -255797.29 -11092.42 -257428.06 -11163.137 273.68233 273.68233 26407.524 26407.524 1825.1154 1849.2981 42000 -255861.09 -11095.187 -257485.72 -11165.637 272.65022 272.65022 26406.644 26406.644 1815.7556 1839.8143 Loop time of 361.365 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.379 hours/ns, 2.767 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.1 | 304.1 | 304.1 | 0.0 | 84.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085829 | 0.085829 | 0.085829 | 0.0 | 0.02 Output | 3.5048e-05 | 3.5048e-05 | 3.5048e-05 | 0.0 | 0.00 Modify | 57.158 | 57.158 | 57.158 | 0.0 | 15.82 Other | | 0.01876 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10666 ave 10666 max 10666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746871 ave 746871 max 746871 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746871 Ave neighs/atom = 373.435 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.939286184649, Press = -2.28998504381329 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -255861.09 -11095.187 -257485.72 -11165.637 272.65022 272.65022 26406.644 26406.644 1815.7556 1839.8143 43000 -255853.82 -11094.872 -257467.5 -11164.847 270.8123 270.8123 26451.255 26451.255 -2961.3139 -3000.5513 Loop time of 362.042 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.567 hours/ns, 2.762 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.21 | 303.21 | 303.21 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089722 | 0.089722 | 0.089722 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 58.72 | 58.72 | 58.72 | 0.0 | 16.22 Other | | 0.01929 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10651 ave 10651 max 10651 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746866 ave 746866 max 746866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746866 Ave neighs/atom = 373.433 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.98971620923, Press = -2.16073756802138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -255853.82 -11094.872 -257467.5 -11164.847 270.8123 270.8123 26451.255 26451.255 -2961.3139 -3000.5513 44000 -255839.04 -11094.231 -257454.86 -11164.299 271.17317 271.17317 26442.085 26442.085 -1920.9058 -1946.3578 Loop time of 355.094 on 1 procs for 1000 steps with 2000 atoms Performance: 0.243 ns/day, 98.637 hours/ns, 2.816 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.39 | 297.39 | 297.39 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099438 | 0.099438 | 0.099438 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 57.581 | 57.581 | 57.581 | 0.0 | 16.22 Other | | 0.01896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746845 ave 746845 max 746845 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746845 Ave neighs/atom = 373.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 26424.3061326973 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0