# 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 ${latticeconst_converted} lattice bcc 2.97610981017351 Lattice spacing in x,y,z = 2.97611 2.97611 2.97611 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (29.7611 29.7611 29.7611) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000339985 secs variable mass_converted equal 50.9415*${_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-XXXXXXNwc7Wj/lmp_control safezone 2.0 mincap 100 pair_coeff * * /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNwc7Wj/ffield.reax.V_O_C_H V Reading potential file /tmp/kim-simulator-model-parameter-file-directory-XXXXXXNwc7Wj/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 ${timestep_converted} timestep 1 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1000 variable press_converted equal 0.0*${_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 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 333.15 333.15 100 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 100 iso 0 0 1000 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "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: 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 -257109.38 -11149.318 -259094.5 -11235.401 333.15 333.15 26360.088 26360.088 3442.5717 3488.1857 1000 -255146.49 -11064.199 -257069.27 -11147.579 322.68879 322.68879 26408.108 26408.108 3346.3028 3390.6413 Loop time of 351.249 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.569 hours/ns, 2.847 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 | 296.01 | 296.01 | 296.01 | 0.0 | 84.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11162 | 0.11162 | 0.11162 | 0.0 | 0.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 55.111 | 55.111 | 55.111 | 0.0 | 15.69 Other | | 0.01884 | | | 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -255146.49 -11064.199 -257069.27 -11147.579 322.68879 322.68879 26408.108 26408.108 3346.3028 3390.6413 2000 -255048.13 -11059.934 -257089.78 -11148.468 342.63754 342.63754 26427.749 26427.749 1260.5076 1277.2093 Loop time of 358.852 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.681 hours/ns, 2.787 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.37 | 301.37 | 301.37 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083706 | 0.083706 | 0.083706 | 0.0 | 0.02 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 57.367 | 57.367 | 57.367 | 0.0 | 15.99 Other | | 0.02722 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746577 ave 746577 max 746577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746577 Ave neighs/atom = 373.288 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -255048.13 -11059.934 -257089.78 -11148.468 342.63754 342.63754 26427.749 26427.749 1260.5076 1277.2093 3000 -255180.77 -11065.685 -257276.26 -11156.554 351.6721 351.6721 26432.018 26432.018 501.70182 508.34937 Loop time of 361.854 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.515 hours/ns, 2.764 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.11 | 304.11 | 304.11 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096943 | 0.096943 | 0.096943 | 0.0 | 0.03 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 57.609 | 57.609 | 57.609 | 0.0 | 15.92 Other | | 0.03677 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746640 ave 746640 max 746640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746640 Ave neighs/atom = 373.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -255180.77 -11065.685 -257276.26 -11156.554 351.6721 351.6721 26432.018 26432.018 501.70182 508.34937 4000 -255050.2 -11060.024 -256922.59 -11141.218 314.23123 314.23123 26435.929 26435.929 602.02001 609.99678 Loop time of 356.705 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 99.085 hours/ns, 2.803 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.03 | 299.03 | 299.03 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089027 | 0.089027 | 0.089027 | 0.0 | 0.02 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 57.557 | 57.557 | 57.557 | 0.0 | 16.14 Other | | 0.03159 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746758 ave 746758 max 746758 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746758 Ave neighs/atom = 373.379 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -255050.2 -11060.024 -256922.59 -11141.218 314.23123 314.23123 26435.929 26435.929 602.02001 609.99678 5000 -255154.31 -11064.538 -257292.3 -11157.25 358.80616 358.80616 26437.198 26437.198 -2.6808377 -2.7163588 Loop time of 363.183 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.884 hours/ns, 2.753 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.95 | 304.95 | 304.95 | 0.0 | 83.97 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094011 | 0.094011 | 0.094011 | 0.0 | 0.03 Output | 8.5115e-05 | 8.5115e-05 | 8.5115e-05 | 0.0 | 0.00 Modify | 58.1 | 58.1 | 58.1 | 0.0 | 16.00 Other | | 0.03971 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10578 ave 10578 max 10578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746550 ave 746550 max 746550 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746550 Ave neighs/atom = 373.275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 327.30960182472, Press = -189.718036008984 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -255154.31 -11064.538 -257292.3 -11157.25 358.80616 358.80616 26437.198 26437.198 -2.6808376 -2.7163587 6000 -255155.85 -11064.605 -256987.94 -11144.052 307.46854 307.46854 26446.37 26446.37 -898.17161 -910.07238 Loop time of 359.037 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.733 hours/ns, 2.785 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.73 | 301.73 | 301.73 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.181 | 57.181 | 57.181 | 0.0 | 15.93 Other | | 0.01898 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10624 ave 10624 max 10624 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746747 ave 746747 max 746747 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746747 Ave neighs/atom = 373.373 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.265484735999, Press = -35.0534577961249 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -255155.85 -11064.605 -256987.94 -11144.052 307.46854 307.46854 26446.37 26446.37 -898.17161 -910.07238 7000 -255105.73 -11062.432 -257005.62 -11144.818 318.8456 318.8456 26458.325 26458.325 -2034.2132 -2061.1666 Loop time of 359.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.806 hours/ns, 2.783 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.04 | 301.04 | 301.04 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086941 | 0.086941 | 0.086941 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 58.152 | 58.152 | 58.152 | 0.0 | 16.18 Other | | 0.01908 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746563 ave 746563 max 746563 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746563 Ave neighs/atom = 373.281 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.877653782892, Press = -19.3446037393611 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -255105.73 -11062.432 -257005.62 -11144.818 318.8456 318.8456 26458.325 26458.325 -2034.2132 -2061.1666 8000 -255180.07 -11065.655 -257126.99 -11150.082 326.73968 326.73968 26465.39 26465.39 -3058.6985 -3099.2263 Loop time of 358.015 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.448 hours/ns, 2.793 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.35 | 300.35 | 300.35 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10233 | 0.10233 | 0.10233 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 57.548 | 57.548 | 57.548 | 0.0 | 16.07 Other | | 0.01899 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10533 ave 10533 max 10533 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746516 ave 746516 max 746516 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746516 Ave neighs/atom = 373.258 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.138307699733, Press = -9.96363933187384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -255180.07 -11065.655 -257126.99 -11150.082 326.73968 326.73968 26465.39 26465.39 -3058.6985 -3099.2263 9000 -255109.83 -11062.609 -257096.1 -11148.742 333.34348 333.34348 26469.722 26469.722 -3274.0705 -3317.4519 Loop time of 362.845 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.790 hours/ns, 2.756 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.24 | 305.24 | 305.24 | 0.0 | 84.12 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11528 | 0.11528 | 0.11528 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.47 | 57.47 | 57.47 | 0.0 | 15.84 Other | | 0.019 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10605 ave 10605 max 10605 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746566 ave 746566 max 746566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746566 Ave neighs/atom = 373.283 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.240381108891, Press = -1.53959569979837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -255109.83 -11062.609 -257096.1 -11148.742 333.34348 333.34348 26469.722 26469.722 -3274.0705 -3317.4519 10000 -255126.44 -11063.33 -257199.43 -11153.223 347.8954 347.8954 26466.81 26466.81 -3046.5499 -3086.9167 Loop time of 363.209 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.891 hours/ns, 2.753 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.73 | 304.73 | 304.73 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091094 | 0.091094 | 0.091094 | 0.0 | 0.03 Output | 7.081e-05 | 7.081e-05 | 7.081e-05 | 0.0 | 0.00 Modify | 58.355 | 58.355 | 58.355 | 0.0 | 16.07 Other | | 0.03395 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10590 ave 10590 max 10590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746536 ave 746536 max 746536 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746536 Ave neighs/atom = 373.268 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 331.708865513899, Press = 3.97136963701961 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -255126.44 -11063.33 -257199.43 -11153.223 347.8954 347.8954 26466.81 26466.81 -3046.5499 -3086.9167 11000 -255097.14 -11062.059 -257108.97 -11149.3 337.63337 337.63337 26453.574 26453.574 -1552.0453 -1572.6099 Loop time of 361.024 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.284 hours/ns, 2.770 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.91 | 302.91 | 302.91 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1213 | 0.1213 | 0.1213 | 0.0 | 0.03 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 57.969 | 57.969 | 57.969 | 0.0 | 16.06 Other | | 0.01896 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10602 ave 10602 max 10602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746537 ave 746537 max 746537 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746537 Ave neighs/atom = 373.269 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.136234066124, Press = 5.11345680822625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -255097.14 -11062.059 -257108.97 -11149.3 337.63337 337.63337 26453.574 26453.574 -1552.0453 -1572.6099 12000 -255152.3 -11064.451 -257112.03 -11149.433 328.88823 328.88823 26442.398 26442.398 -521.37526 -528.28348 Loop time of 357.806 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.391 hours/ns, 2.795 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.95 | 299.95 | 299.95 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090627 | 0.090627 | 0.090627 | 0.0 | 0.03 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 57.746 | 57.746 | 57.746 | 0.0 | 16.14 Other | | 0.01862 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10585 ave 10585 max 10585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746582 ave 746582 max 746582 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746582 Ave neighs/atom = 373.291 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.585402042727, Press = 2.60199281461113 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -255152.3 -11064.451 -257112.03 -11149.433 328.88823 328.88823 26442.398 26442.398 -521.37526 -528.28348 13000 -255106.2 -11062.452 -257117.44 -11149.667 337.53317 337.53317 26439.247 26439.247 -97.169676 -98.457174 Loop time of 359.52 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.867 hours/ns, 2.781 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.83 | 301.83 | 301.83 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.091134 | 0.091134 | 0.091134 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 57.555 | 57.555 | 57.555 | 0.0 | 16.01 Other | | 0.04559 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746666 ave 746666 max 746666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746666 Ave neighs/atom = 373.333 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.616611661934, Press = 2.39616810497516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -255106.2 -11062.452 -257117.44 -11149.667 337.53317 337.53317 26439.247 26439.247 -97.169675 -98.457174 14000 -255193.13 -11066.222 -257227.94 -11154.459 341.48755 341.48755 26431.816 26431.816 460.73867 466.84345 Loop time of 352.302 on 1 procs for 1000 steps with 2000 atoms Performance: 0.245 ns/day, 97.862 hours/ns, 2.838 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 296.13 | 296.13 | 296.13 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11488 | 0.11488 | 0.11488 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 56.033 | 56.033 | 56.033 | 0.0 | 15.90 Other | | 0.01866 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746591 ave 746591 max 746591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746591 Ave neighs/atom = 373.296 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.365824055837, Press = 2.92712188117219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -255193.13 -11066.222 -257227.94 -11154.459 341.48755 341.48755 26431.816 26431.816 460.73867 466.84345 15000 -255069.79 -11060.873 -257013.18 -11145.146 326.14728 326.14728 26418.289 26418.289 2304.7903 2335.3288 Loop time of 362.809 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.780 hours/ns, 2.756 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.77 | 304.77 | 304.77 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098636 | 0.098636 | 0.098636 | 0.0 | 0.03 Output | 6.3181e-05 | 6.3181e-05 | 6.3181e-05 | 0.0 | 0.00 Modify | 57.922 | 57.922 | 57.922 | 0.0 | 15.97 Other | | 0.02012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746680 ave 746680 max 746680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746680 Ave neighs/atom = 373.34 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.385506462441, Press = 5.01171492512034 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -255069.79 -11060.873 -257013.18 -11145.146 326.14728 326.14728 26418.289 26418.289 2304.7903 2335.3288 16000 -255107.83 -11062.522 -257151.32 -11151.137 342.94626 342.94626 26404.846 26404.846 3593.3866 3640.999 Loop time of 363.477 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.966 hours/ns, 2.751 timesteps/s 76.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.44 | 305.44 | 305.44 | 0.0 | 84.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11392 | 0.11392 | 0.11392 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 57.891 | 57.891 | 57.891 | 0.0 | 15.93 Other | | 0.0292 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746740 ave 746740 max 746740 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746740 Ave neighs/atom = 373.37 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.391731509464, Press = 4.11187509868091 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -255107.83 -11062.522 -257151.32 -11151.137 342.94626 342.94626 26404.846 26404.846 3593.3866 3640.999 17000 -255124.3 -11063.236 -257152.47 -11151.187 340.37604 340.37604 26407.154 26407.154 3277.4374 3320.8634 Loop time of 358.412 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.559 hours/ns, 2.790 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.58 | 300.58 | 300.58 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11658 | 0.11658 | 0.11658 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.699 | 57.699 | 57.699 | 0.0 | 16.10 Other | | 0.01907 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746832 ave 746832 max 746832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746832 Ave neighs/atom = 373.416 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.504752845829, Press = 1.2987639981578 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -255124.3 -11063.236 -257152.47 -11151.187 340.37604 340.37604 26407.154 26407.154 3277.4374 3320.8634 18000 -255113.71 -11062.777 -257169.98 -11151.946 345.09193 345.09193 26418.664 26418.664 2098.575 2126.3811 Loop time of 366.849 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.902 hours/ns, 2.726 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 308.54 | 308.54 | 308.54 | 0.0 | 84.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10325 | 0.10325 | 0.10325 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 58.169 | 58.169 | 58.169 | 0.0 | 15.86 Other | | 0.03206 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10645 ave 10645 max 10645 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746781 ave 746781 max 746781 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746781 Ave neighs/atom = 373.39 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.695582119422, Press = -0.542797938469622 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -255113.71 -11062.777 -257169.98 -11151.946 345.09193 345.09193 26418.664 26418.664 2098.575 2126.3811 19000 -255186.99 -11065.955 -257076.85 -11147.907 317.16313 317.16313 26429.459 26429.459 826.1253 837.07146 Loop time of 361.635 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.454 hours/ns, 2.765 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.33 | 303.33 | 303.33 | 0.0 | 83.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10205 | 0.10205 | 0.10205 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.183 | 58.183 | 58.183 | 0.0 | 16.09 Other | | 0.01924 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10583 ave 10583 max 10583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746704 ave 746704 max 746704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746704 Ave neighs/atom = 373.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.781409015884, Press = -0.815914326996863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -255186.99 -11065.955 -257076.85 -11147.907 317.16313 317.16313 26429.459 26429.459 826.1253 837.07147 20000 -255079.32 -11061.286 -256998.67 -11144.517 322.11314 322.11314 26436.588 26436.588 288.03766 291.85415 Loop time of 354.482 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.467 hours/ns, 2.821 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.29 | 297.29 | 297.29 | 0.0 | 83.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10328 | 0.10328 | 0.10328 | 0.0 | 0.03 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 57.073 | 57.073 | 57.073 | 0.0 | 16.10 Other | | 0.02012 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10622 ave 10622 max 10622 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746735 ave 746735 max 746735 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746735 Ave neighs/atom = 373.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.670759519739, Press = -0.947660545864953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -255079.32 -11061.286 -256998.67 -11144.517 322.11314 322.11314 26436.588 26436.588 288.03766 291.85415 21000 -255195.22 -11066.312 -257178.4 -11152.311 332.8242 332.8242 26434.866 26434.866 232.74099 235.82481 Loop time of 372.734 on 1 procs for 1000 steps with 2000 atoms Performance: 0.232 ns/day, 103.537 hours/ns, 2.683 timesteps/s 74.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 312.12 | 312.12 | 312.12 | 0.0 | 83.74 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083485 | 0.083485 | 0.083485 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 60.511 | 60.511 | 60.511 | 0.0 | 16.23 Other | | 0.01903 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746468 ave 746468 max 746468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746468 Ave neighs/atom = 373.234 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.523586831908, Press = -1.0972167734 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -255195.22 -11066.312 -257178.4 -11152.311 332.8242 332.8242 26434.866 26434.866 232.74099 235.82481 22000 -255119.91 -11063.046 -257081.36 -11148.103 329.1776 329.1776 26437.818 26437.818 34.537656 34.99528 Loop time of 360.859 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.239 hours/ns, 2.771 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 303.1 | 303.1 | 303.1 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086321 | 0.086321 | 0.086321 | 0.0 | 0.02 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.639 | 57.639 | 57.639 | 0.0 | 15.97 Other | | 0.03219 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10635 ave 10635 max 10635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746597 ave 746597 max 746597 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746597 Ave neighs/atom = 373.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.547252266313, Press = -1.71135082311698 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -255119.91 -11063.046 -257081.36 -11148.103 329.1776 329.1776 26437.818 26437.818 34.537656 34.99528 23000 -255068.4 -11060.813 -257035.7 -11146.123 330.15896 330.15896 26443.683 26443.683 -452.63474 -458.63215 Loop time of 360.648 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 100.180 hours/ns, 2.773 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.66 | 302.66 | 302.66 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088554 | 0.088554 | 0.088554 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 57.884 | 57.884 | 57.884 | 0.0 | 16.05 Other | | 0.01887 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10579 ave 10579 max 10579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746635 ave 746635 max 746635 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746635 Ave neighs/atom = 373.317 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.539562618847, Press = -2.20678909727056 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -255068.4 -11060.813 -257035.7 -11146.123 330.15896 330.15896 26443.683 26443.683 -452.63474 -458.63215 24000 -255128.19 -11063.405 -257071.53 -11147.676 326.13779 326.13779 26450.979 26450.979 -1267.9734 -1284.7741 Loop time of 357.836 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.399 hours/ns, 2.795 timesteps/s 77.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.86 | 299.86 | 299.86 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.108 | 0.108 | 0.108 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 57.846 | 57.846 | 57.846 | 0.0 | 16.17 Other | | 0.01877 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10576 ave 10576 max 10576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746660 ave 746660 max 746660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746660 Ave neighs/atom = 373.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.463219132986, Press = -2.82088195435879 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -255128.19 -11063.405 -257071.53 -11147.676 326.13779 326.13779 26450.979 26450.979 -1267.9734 -1284.7741 25000 -255058.7 -11060.392 -257011.23 -11145.062 327.67989 327.67989 26466.094 26466.094 -2835.2268 -2872.7936 Loop time of 354.247 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.402 hours/ns, 2.823 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.33 | 297.33 | 297.33 | 0.0 | 83.93 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099858 | 0.099858 | 0.099858 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 56.799 | 56.799 | 56.799 | 0.0 | 16.03 Other | | 0.01878 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10595 ave 10595 max 10595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746589 ave 746589 max 746589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746589 Ave neighs/atom = 373.295 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.393717138921, Press = -2.8092578612454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -255058.7 -11060.392 -257011.23 -11145.062 327.67989 327.67989 26466.094 26466.094 -2835.2268 -2872.7936 26000 -255110.03 -11062.618 -257118.4 -11149.709 337.05261 337.05261 26472.706 26472.706 -3665.6511 -3714.2209 Loop time of 354.08 on 1 procs for 1000 steps with 2000 atoms Performance: 0.244 ns/day, 98.355 hours/ns, 2.824 timesteps/s 77.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 297.98 | 297.98 | 297.98 | 0.0 | 84.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10249 | 0.10249 | 0.10249 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 55.974 | 55.974 | 55.974 | 0.0 | 15.81 Other | | 0.01907 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10576 ave 10576 max 10576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746335 ave 746335 max 746335 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746335 Ave neighs/atom = 373.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.43527679445, Press = -1.8118758063482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -255110.03 -11062.618 -257118.4 -11149.709 337.05261 337.05261 26472.706 26472.706 -3665.6511 -3714.2209 27000 -255104.04 -11062.358 -257127.51 -11150.104 339.58447 339.58447 26470.757 26470.757 -3463.1792 -3509.0663 Loop time of 366.253 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.737 hours/ns, 2.730 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 307.04 | 307.04 | 307.04 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12103 | 0.12103 | 0.12103 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 59.06 | 59.06 | 59.06 | 0.0 | 16.13 Other | | 0.03209 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10572 ave 10572 max 10572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746586 ave 746586 max 746586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746586 Ave neighs/atom = 373.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.453264150963, Press = -0.303758555484828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -255104.04 -11062.358 -257127.51 -11150.104 339.58447 339.58447 26470.757 26470.757 -3463.1792 -3509.0663 28000 -255104.05 -11062.358 -257041.44 -11146.372 325.13945 325.13945 26463.54 26463.54 -2680.6849 -2716.204 Loop time of 362.913 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.809 hours/ns, 2.755 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.32 | 304.32 | 304.32 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090316 | 0.090316 | 0.090316 | 0.0 | 0.02 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 58.463 | 58.463 | 58.463 | 0.0 | 16.11 Other | | 0.04016 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10595 ave 10595 max 10595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746585 ave 746585 max 746585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746585 Ave neighs/atom = 373.293 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.450108930616, Press = 0.614696837785579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -255104.05 -11062.358 -257041.44 -11146.372 325.13945 325.13945 26463.54 26463.54 -2680.6849 -2716.204 29000 -255047.42 -11059.903 -257112.77 -11149.465 346.61466 346.61466 26459.295 26459.295 -2156.3357 -2184.9072 Loop time of 364.498 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.249 hours/ns, 2.744 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.44 | 306.44 | 306.44 | 0.0 | 84.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1037 | 0.1037 | 0.1037 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 57.923 | 57.923 | 57.923 | 0.0 | 15.89 Other | | 0.03192 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10585 ave 10585 max 10585 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746512 ave 746512 max 746512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746512 Ave neighs/atom = 373.256 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.390436999238, Press = 1.38036280597311 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -255047.42 -11059.903 -257112.77 -11149.465 346.61466 346.61466 26459.295 26459.295 -2156.3357 -2184.9072 30000 -255105.34 -11062.414 -257183.02 -11152.511 348.68506 348.68506 26448.038 26448.038 -1074.1865 -1088.4195 Loop time of 359.075 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.743 hours/ns, 2.785 timesteps/s 76.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 301.23 | 301.23 | 301.23 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090142 | 0.090142 | 0.090142 | 0.0 | 0.03 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 57.723 | 57.723 | 57.723 | 0.0 | 16.08 Other | | 0.03178 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10577 ave 10577 max 10577 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746524 ave 746524 max 746524 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746524 Ave neighs/atom = 373.262 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.537690848368, Press = 1.97809721548151 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -255105.34 -11062.414 -257183.02 -11152.511 348.68506 348.68506 26448.038 26448.038 -1074.1865 -1088.4195 31000 -255038.74 -11059.526 -257054.32 -11146.93 338.26307 338.26307 26440.035 26440.035 -37.436034 -37.932062 Loop time of 356.346 on 1 procs for 1000 steps with 2000 atoms Performance: 0.242 ns/day, 98.985 hours/ns, 2.806 timesteps/s 77.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 299.65 | 299.65 | 299.65 | 0.0 | 84.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.090279 | 0.090279 | 0.090279 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 56.588 | 56.588 | 56.588 | 0.0 | 15.88 Other | | 0.01937 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10595 ave 10595 max 10595 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746607 ave 746607 max 746607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746607 Ave neighs/atom = 373.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.603005747647, Press = 2.05856828375888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -255038.74 -11059.526 -257054.32 -11146.93 338.26307 338.26307 26440.035 26440.035 -37.436034 -37.932062 32000 -255128.51 -11063.419 -257104.27 -11149.096 331.57994 331.57994 26427.906 26427.906 1117.8391 1132.6505 Loop time of 359.907 on 1 procs for 1000 steps with 2000 atoms Performance: 0.240 ns/day, 99.974 hours/ns, 2.778 timesteps/s 76.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 302.15 | 302.15 | 302.15 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082006 | 0.082006 | 0.082006 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 57.657 | 57.657 | 57.657 | 0.0 | 16.02 Other | | 0.01888 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10567 ave 10567 max 10567 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746644 ave 746644 max 746644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746644 Ave neighs/atom = 373.322 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.682646456005, Press = 1.85480829129492 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -255128.51 -11063.419 -257104.27 -11149.096 331.57994 331.57994 26427.906 26427.906 1117.8391 1132.6505 33000 -255101.08 -11062.23 -257016.76 -11145.302 321.49722 321.49722 26419.98 26419.98 2064.9835 2092.3445 Loop time of 351.463 on 1 procs for 1000 steps with 2000 atoms Performance: 0.246 ns/day, 97.629 hours/ns, 2.845 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 294.62 | 294.62 | 294.62 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11481 | 0.11481 | 0.11481 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 56.714 | 56.714 | 56.714 | 0.0 | 16.14 Other | | 0.01878 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10618 ave 10618 max 10618 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746612 ave 746612 max 746612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746612 Ave neighs/atom = 373.306 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.708089997101, Press = 1.28896218691706 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -255101.08 -11062.23 -257016.76 -11145.302 321.49722 321.49722 26419.98 26419.98 2064.9835 2092.3445 34000 -255206.69 -11066.81 -257185.34 -11152.612 332.06358 332.06358 26411.804 26411.804 2660.4377 2695.6885 Loop time of 364.807 on 1 procs for 1000 steps with 2000 atoms Performance: 0.237 ns/day, 101.335 hours/ns, 2.741 timesteps/s 75.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.15 | 306.15 | 306.15 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092339 | 0.092339 | 0.092339 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 58.545 | 58.545 | 58.545 | 0.0 | 16.05 Other | | 0.01891 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10628 ave 10628 max 10628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746731 ave 746731 max 746731 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746731 Ave neighs/atom = 373.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.67383563092, Press = 0.793430897846838 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -255206.69 -11066.81 -257185.34 -11152.612 332.06358 332.06358 26411.804 26411.804 2660.4377 2695.6885 35000 -255105.13 -11062.405 -257114.71 -11149.549 337.25431 337.25431 26404.797 26404.797 3669.252 3717.8696 Loop time of 361.358 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.377 hours/ns, 2.767 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304 | 304 | 304 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076735 | 0.076735 | 0.076735 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.264 | 57.264 | 57.264 | 0.0 | 15.85 Other | | 0.01917 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10633 ave 10633 max 10633 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746888 ave 746888 max 746888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746888 Ave neighs/atom = 373.444 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.569484044747, Press = 0.413776163756093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -255105.13 -11062.405 -257114.71 -11149.549 337.25431 337.25431 26404.797 26404.797 3669.252 3717.8696 36000 -255191.83 -11066.165 -257122.39 -11149.882 323.99304 323.99304 26394.605 26394.605 4578.4082 4639.0721 Loop time of 370.161 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.822 hours/ns, 2.702 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.31 | 311.31 | 311.31 | 0.0 | 84.10 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11677 | 0.11677 | 0.11677 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 58.712 | 58.712 | 58.712 | 0.0 | 15.86 Other | | 0.01928 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10647 ave 10647 max 10647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746793 ave 746793 max 746793 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746793 Ave neighs/atom = 373.397 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.551598634012, Press = -0.570870310398768 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -255191.83 -11066.165 -257122.39 -11149.882 323.99304 323.99304 26394.605 26394.605 4578.4082 4639.0721 37000 -255051 -11060.058 -257079.35 -11148.015 340.40407 340.40407 26411.481 26411.481 3098.3425 3139.3956 Loop time of 363.138 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.872 hours/ns, 2.754 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 305.17 | 305.17 | 305.17 | 0.0 | 84.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089116 | 0.089116 | 0.089116 | 0.0 | 0.02 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 57.849 | 57.849 | 57.849 | 0.0 | 15.93 Other | | 0.03166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10639 ave 10639 max 10639 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746774 ave 746774 max 746774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746774 Ave neighs/atom = 373.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.524101744055, Press = -1.22198696870737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -255051 -11060.058 -257079.35 -11148.015 340.40407 340.40407 26411.481 26411.481 3098.3425 3139.3956 38000 -255085.53 -11061.556 -257075.73 -11147.858 334.00094 334.00094 26428.244 26428.244 1157.8414 1173.1828 Loop time of 370.653 on 1 procs for 1000 steps with 2000 atoms Performance: 0.233 ns/day, 102.959 hours/ns, 2.698 timesteps/s 74.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 311.35 | 311.35 | 311.35 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10318 | 0.10318 | 0.10318 | 0.0 | 0.03 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 59.139 | 59.139 | 59.139 | 0.0 | 15.96 Other | | 0.05799 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10625 ave 10625 max 10625 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746797 ave 746797 max 746797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746797 Ave neighs/atom = 373.399 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.567114477208, Press = -1.01736997533501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -255085.53 -11061.556 -257075.73 -11147.858 334.00094 334.00094 26428.244 26428.244 1157.8414 1173.1828 39000 -255111.87 -11062.698 -257171.68 -11152.019 345.68309 345.68309 26434.863 26434.863 320.81067 325.06141 Loop time of 363.631 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 101.009 hours/ns, 2.750 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.92 | 304.92 | 304.92 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07636 | 0.07636 | 0.07636 | 0.0 | 0.02 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 58.605 | 58.605 | 58.605 | 0.0 | 16.12 Other | | 0.03222 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746730 ave 746730 max 746730 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746730 Ave neighs/atom = 373.365 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.679930097345, Press = -1.10480712502884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -255111.87 -11062.698 -257171.68 -11152.019 345.68309 345.68309 26434.863 26434.863 320.81067 325.06141 40000 -255079.4 -11061.289 -257042.77 -11146.429 329.50078 329.50078 26438.824 26438.824 87.685261 88.847091 Loop time of 361.889 on 1 procs for 1000 steps with 2000 atoms Performance: 0.239 ns/day, 100.525 hours/ns, 2.763 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.22 | 304.22 | 304.22 | 0.0 | 84.06 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11933 | 0.11933 | 0.11933 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 57.529 | 57.529 | 57.529 | 0.0 | 15.90 Other | | 0.019 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10607 ave 10607 max 10607 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746723 ave 746723 max 746723 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746723 Ave neighs/atom = 373.361 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.630038167704, Press = -1.15570795881811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -255079.4 -11061.289 -257042.77 -11146.429 329.50078 329.50078 26438.824 26438.824 87.685261 88.847091 41000 -255155.4 -11064.585 -257102.37 -11149.014 326.74828 326.74828 26453.398 26453.398 -1724.4627 -1747.3119 Loop time of 363.048 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.847 hours/ns, 2.754 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.3 | 304.3 | 304.3 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075599 | 0.075599 | 0.075599 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 58.65 | 58.65 | 58.65 | 0.0 | 16.15 Other | | 0.02017 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746640 ave 746640 max 746640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746640 Ave neighs/atom = 373.32 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.609145626258, Press = -2.93639140721657 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -255155.4 -11064.585 -257102.37 -11149.014 326.74828 326.74828 26453.398 26453.398 -1724.4627 -1747.3119 42000 -255076.16 -11061.149 -257034.79 -11146.083 328.70422 328.70422 26470.567 26470.567 -3278.6046 -3322.0461 Loop time of 366.651 on 1 procs for 1000 steps with 2000 atoms Performance: 0.236 ns/day, 101.847 hours/ns, 2.727 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 306.94 | 306.94 | 306.94 | 0.0 | 83.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088252 | 0.088252 | 0.088252 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 59.603 | 59.603 | 59.603 | 0.0 | 16.26 Other | | 0.01886 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10591 ave 10591 max 10591 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746532 ave 746532 max 746532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746532 Ave neighs/atom = 373.266 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.617243036244, Press = -2.41889657012482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -255076.16 -11061.149 -257034.79 -11146.083 328.70422 328.70422 26470.567 26470.567 -3278.6046 -3322.0461 43000 -255146.24 -11064.188 -257114.82 -11149.554 330.37507 330.37507 26462.015 26462.015 -2638.3283 -2673.2862 Loop time of 358.548 on 1 procs for 1000 steps with 2000 atoms Performance: 0.241 ns/day, 99.597 hours/ns, 2.789 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 300.65 | 300.65 | 300.65 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11693 | 0.11693 | 0.11693 | 0.0 | 0.03 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 57.763 | 57.763 | 57.763 | 0.0 | 16.11 Other | | 0.01867 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10606 ave 10606 max 10606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746510 ave 746510 max 746510 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746510 Ave neighs/atom = 373.255 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.71899278979, Press = -0.95760094783346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -255146.24 -11064.188 -257114.82 -11149.554 330.37507 330.37507 26462.015 26462.015 -2638.3283 -2673.2862 44000 -255086.27 -11061.588 -257061.08 -11147.224 331.41975 331.41975 26456.698 26456.698 -1947.0488 -1972.8472 Loop time of 362.605 on 1 procs for 1000 steps with 2000 atoms Performance: 0.238 ns/day, 100.724 hours/ns, 2.758 timesteps/s 76.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 304.4 | 304.4 | 304.4 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11583 | 0.11583 | 0.11583 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 58.062 | 58.062 | 58.062 | 0.0 | 16.01 Other | | 0.02458 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10554 ave 10554 max 10554 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746623 ave 746623 max 746623 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746623 Ave neighs/atom = 373.312 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.751557963677, Press = -0.425354827457797 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -255086.27 -11061.588 -257061.08 -11147.224 331.41975 331.41975 26456.698 26456.698 -1947.0488 -1972.8472 45000 -255172.62 -11065.332 -257112.47 -11149.452 325.55245 325.55245 26453.923 26453.923 -1803.3637 -1827.2582 Loop time of 335.031 on 1 procs for 1000 steps with 2000 atoms Performance: 0.258 ns/day, 93.064 hours/ns, 2.985 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.44 | 280.44 | 280.44 | 0.0 | 83.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088759 | 0.088759 | 0.088759 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 54.462 | 54.462 | 54.462 | 0.0 | 16.26 Other | | 0.0435 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10581 ave 10581 max 10581 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746603 ave 746603 max 746603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746603 Ave neighs/atom = 373.301 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.760737221642, Press = -0.11502269145089 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -255172.62 -11065.332 -257112.47 -11149.452 325.55245 325.55245 26453.923 26453.923 -1803.3637 -1827.2582 46000 -255135.19 -11063.709 -257094.71 -11148.682 328.85415 328.85415 26471.045 26471.045 -3610.3651 -3658.2025 Loop time of 326.861 on 1 procs for 1000 steps with 2000 atoms Performance: 0.264 ns/day, 90.795 hours/ns, 3.059 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.98 | 274.98 | 274.98 | 0.0 | 84.13 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088307 | 0.088307 | 0.088307 | 0.0 | 0.03 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 51.77 | 51.77 | 51.77 | 0.0 | 15.84 Other | | 0.01889 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10601 ave 10601 max 10601 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746646 ave 746646 max 746646 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746646 Ave neighs/atom = 373.323 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.789062293367, Press = 0.546999938368062 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -255135.19 -11063.709 -257094.71 -11148.682 328.85415 328.85415 26471.045 26471.045 -3610.3651 -3658.2025 47000 -255120.18 -11063.058 -257064.08 -11147.354 326.23295 326.23295 26473.169 26473.169 -3760.932 -3810.7644 Loop time of 337.449 on 1 procs for 1000 steps with 2000 atoms Performance: 0.256 ns/day, 93.736 hours/ns, 2.963 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 282.91 | 282.91 | 282.91 | 0.0 | 83.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12241 | 0.12241 | 0.12241 | 0.0 | 0.04 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 54.399 | 54.399 | 54.399 | 0.0 | 16.12 Other | | 0.01902 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10609 ave 10609 max 10609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746534 ave 746534 max 746534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746534 Ave neighs/atom = 373.267 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.829103283997, Press = 1.96699169891371 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -255120.18 -11063.058 -257064.08 -11147.354 326.23295 326.23295 26473.169 26473.169 -3760.932 -3810.7644 48000 -255110.08 -11062.62 -257093.43 -11148.626 332.85259 332.85259 26446.745 26446.745 -959.08037 -971.78819 Loop time of 333.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.259 ns/day, 92.524 hours/ns, 3.002 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.65 | 279.65 | 279.65 | 0.0 | 83.96 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12198 | 0.12198 | 0.12198 | 0.0 | 0.04 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 53.285 | 53.285 | 53.285 | 0.0 | 16.00 Other | | 0.03199 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10579 ave 10579 max 10579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746473 ave 746473 max 746473 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746473 Ave neighs/atom = 373.236 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.900837394166, Press = 1.3072035436581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -255110.08 -11062.62 -257093.43 -11148.626 332.85259 332.85259 26446.745 26446.745 -959.08037 -971.78819 49000 -255058.38 -11060.378 -257049.74 -11146.732 334.19805 334.19805 26437.231 26437.231 205.94296 208.6717 Loop time of 332.262 on 1 procs for 1000 steps with 2000 atoms Performance: 0.260 ns/day, 92.295 hours/ns, 3.010 timesteps/s 82.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 279.11 | 279.11 | 279.11 | 0.0 | 84.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10302 | 0.10302 | 0.10302 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 53.026 | 53.026 | 53.026 | 0.0 | 15.96 Other | | 0.019 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746704 ave 746704 max 746704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746704 Ave neighs/atom = 373.352 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.908721767555, Press = 1.02346133966017 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -255058.38 -11060.378 -257049.74 -11146.732 334.19805 334.19805 26437.231 26437.231 205.94296 208.6717 50000 -255155.59 -11064.594 -257111.29 -11149.401 328.21141 328.21141 26429.511 26429.511 835.72483 846.79819 Loop time of 323.774 on 1 procs for 1000 steps with 2000 atoms Performance: 0.267 ns/day, 89.937 hours/ns, 3.089 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 271.92 | 271.92 | 271.92 | 0.0 | 83.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10197 | 0.10197 | 0.10197 | 0.0 | 0.03 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 51.729 | 51.729 | 51.729 | 0.0 | 15.98 Other | | 0.01894 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10565 ave 10565 max 10565 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746717 ave 746717 max 746717 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746717 Ave neighs/atom = 373.358 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.881263674681, Press = 0.979184607401158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -255155.59 -11064.594 -257111.29 -11149.401 328.21141 328.21141 26429.511 26429.511 835.72483 846.79819 51000 -255190.78 -11066.119 -257119.54 -11149.758 323.69099 323.69099 26413.264 26413.264 2610.2668 2644.8529 Loop time of 327.922 on 1 procs for 1000 steps with 2000 atoms Performance: 0.263 ns/day, 91.090 hours/ns, 3.050 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 274.97 | 274.97 | 274.97 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088864 | 0.088864 | 0.088864 | 0.0 | 0.03 Output | 2.4796e-05 | 2.4796e-05 | 2.4796e-05 | 0.0 | 0.00 Modify | 52.843 | 52.843 | 52.843 | 0.0 | 16.11 Other | | 0.01888 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746813 ave 746813 max 746813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746813 Ave neighs/atom = 373.406 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.897098085429, Press = 1.32867135607382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -255190.78 -11066.119 -257119.54 -11149.758 323.69099 323.69099 26413.264 26413.264 2610.2668 2644.8529 52000 -255107.08 -11062.49 -257045.06 -11146.529 325.23921 325.23921 26376.872 26376.872 6675.6996 6764.1526 Loop time of 330.697 on 1 procs for 1000 steps with 2000 atoms Performance: 0.261 ns/day, 91.860 hours/ns, 3.024 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 277.62 | 277.62 | 277.62 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075586 | 0.075586 | 0.075586 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 52.963 | 52.963 | 52.963 | 0.0 | 16.02 Other | | 0.03384 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10631 ave 10631 max 10631 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746862 ave 746862 max 746862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746862 Ave neighs/atom = 373.431 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835357716384, Press = 1.89982705221491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -255107.08 -11062.49 -257045.06 -11146.529 325.23921 325.23921 26376.872 26376.872 6675.6996 6764.1526 53000 -255157.65 -11064.683 -257172.62 -11152.06 338.1598 338.1598 26405.007 26405.007 3436.5317 3482.0657 Loop time of 326.36 on 1 procs for 1000 steps with 2000 atoms Performance: 0.265 ns/day, 90.656 hours/ns, 3.064 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 273.89 | 273.89 | 273.89 | 0.0 | 83.92 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079829 | 0.079829 | 0.079829 | 0.0 | 0.02 Output | 3.4094e-05 | 3.4094e-05 | 3.4094e-05 | 0.0 | 0.00 Modify | 52.367 | 52.367 | 52.367 | 0.0 | 16.05 Other | | 0.01861 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10634 ave 10634 max 10634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746945 ave 746945 max 746945 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746945 Ave neighs/atom = 373.473 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.835552129729, Press = 0.538310140016365 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -255157.65 -11064.683 -257172.62 -11152.06 338.1598 338.1598 26405.007 26405.007 3436.5317 3482.0657 54000 -255023.77 -11058.877 -256929.95 -11141.537 319.90262 319.90262 26415.56 26415.56 2705.7876 2741.6392 Loop time of 302.817 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.116 hours/ns, 3.302 timesteps/s 91.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.2 | 254.2 | 254.2 | 0.0 | 83.95 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087958 | 0.087958 | 0.087958 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 48.508 | 48.508 | 48.508 | 0.0 | 16.02 Other | | 0.01846 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10659 ave 10659 max 10659 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746868 ave 746868 max 746868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746868 Ave neighs/atom = 373.434 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.892165240129, Press = 0.0369996829509234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -255023.77 -11058.877 -256929.95 -11141.537 319.90262 319.90262 26415.56 26415.56 2705.7876 2741.6392 55000 -255122.2 -11063.146 -257090.72 -11148.509 330.36424 330.36424 26417.626 26417.626 2210.2791 2239.5653 Loop time of 300.73 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.536 hours/ns, 3.325 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 251.95 | 251.95 | 251.95 | 0.0 | 83.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10057 | 0.10057 | 0.10057 | 0.0 | 0.03 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 48.663 | 48.663 | 48.663 | 0.0 | 16.18 Other | | 0.01891 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746759 ave 746759 max 746759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746759 Ave neighs/atom = 373.38 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.919910840856, Press = -0.278773638532919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -255122.2 -11063.146 -257090.72 -11148.509 330.36424 330.36424 26417.626 26417.626 2210.2791 2239.5653 56000 -255118.14 -11062.97 -257113.69 -11149.505 334.89933 334.89933 26419.646 26419.646 1974.1871 2000.345 Loop time of 302.965 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.157 hours/ns, 3.301 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.43 | 254.43 | 254.43 | 0.0 | 83.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074882 | 0.074882 | 0.074882 | 0.0 | 0.02 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 48.444 | 48.444 | 48.444 | 0.0 | 15.99 Other | | 0.01925 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746762 ave 746762 max 746762 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746762 Ave neighs/atom = 373.381 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.991723395994, Press = -0.660188919118613 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -255118.14 -11062.97 -257113.69 -11149.505 334.89933 334.89933 26419.646 26419.646 1974.1871 2000.345 57000 -255052.42 -11060.12 -257055.05 -11146.962 336.08837 336.08837 26418.659 26418.659 2200.1128 2229.2643 Loop time of 308.331 on 1 procs for 1000 steps with 2000 atoms Performance: 0.280 ns/day, 85.648 hours/ns, 3.243 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 258.55 | 258.55 | 258.55 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075399 | 0.075399 | 0.075399 | 0.0 | 0.02 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 49.686 | 49.686 | 49.686 | 0.0 | 16.11 Other | | 0.01893 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10620 ave 10620 max 10620 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746792 ave 746792 max 746792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746792 Ave neighs/atom = 373.396 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.011145078375, Press = -1.75989062978594 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -255052.42 -11060.12 -257055.05 -11146.962 336.08837 336.08837 26418.659 26418.659 2200.1128 2229.2643 58000 -255140.99 -11063.961 -257104.69 -11149.115 329.55492 329.55492 26435.961 26435.961 189.40134 191.9109 Loop time of 304.855 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.682 hours/ns, 3.280 timesteps/s 90.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 255.39 | 255.39 | 255.39 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.083088 | 0.083088 | 0.083088 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 49.364 | 49.364 | 49.364 | 0.0 | 16.19 Other | | 0.01897 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10621 ave 10621 max 10621 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746763 ave 746763 max 746763 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746763 Ave neighs/atom = 373.382 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 332.975883139158, Press = -1.62994840001563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -255140.99 -11063.961 -257104.69 -11149.115 329.55492 329.55492 26435.961 26435.961 189.40134 191.9109 59000 -255104.97 -11062.398 -257056.91 -11147.042 327.58088 327.58088 26444.651 26444.651 -688.53138 -697.65442 Loop time of 300.699 on 1 procs for 1000 steps with 2000 atoms Performance: 0.287 ns/day, 83.528 hours/ns, 3.326 timesteps/s 91.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 252.61 | 252.61 | 252.61 | 0.0 | 84.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073897 | 0.073897 | 0.073897 | 0.0 | 0.02 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 47.997 | 47.997 | 47.997 | 0.0 | 15.96 Other | | 0.0185 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10613 ave 10613 max 10613 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746737 ave 746737 max 746737 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746737 Ave neighs/atom = 373.368 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.990914719324, Press = -0.599080982477841 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -255104.97 -11062.398 -257056.91 -11147.042 327.58088 327.58088 26444.651 26444.651 -688.53138 -697.65442 60000 -255084.34 -11061.504 -257080.91 -11148.083 335.07122 335.07122 26451.214 26451.214 -1380.0431 -1398.3286 Loop time of 303.055 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.182 hours/ns, 3.300 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.22 | 254.22 | 254.22 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075771 | 0.075771 | 0.075771 | 0.0 | 0.03 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 48.726 | 48.726 | 48.726 | 0.0 | 16.08 Other | | 0.03395 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746412 ave 746412 max 746412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746412 Ave neighs/atom = 373.206 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.976791183374, Press = -0.441016186078318 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -255084.34 -11061.504 -257080.91 -11148.083 335.07122 335.07122 26451.214 26451.214 -1380.0431 -1398.3286 61000 -255178.61 -11065.592 -257135.32 -11150.443 328.38102 328.38102 26456.382 26456.382 -2103.0787 -2130.9445 Loop time of 292.92 on 1 procs for 1000 steps with 2000 atoms Performance: 0.295 ns/day, 81.367 hours/ns, 3.414 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 245.72 | 245.72 | 245.72 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075216 | 0.075216 | 0.075216 | 0.0 | 0.03 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 47.105 | 47.105 | 47.105 | 0.0 | 16.08 Other | | 0.01885 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10590 ave 10590 max 10590 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746609 ave 746609 max 746609 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746609 Ave neighs/atom = 373.305 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.936626638047, Press = -0.345130475993876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -255178.61 -11065.592 -257135.32 -11150.443 328.38102 328.38102 26456.382 26456.382 -2103.0787 -2130.9445 62000 -255080.11 -11061.32 -257054.87 -11146.954 331.41273 331.41273 26480.618 26480.618 -4513.0801 -4572.8785 Loop time of 302.902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.285 ns/day, 84.139 hours/ns, 3.301 timesteps/s 90.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 254.17 | 254.17 | 254.17 | 0.0 | 83.91 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07384 | 0.07384 | 0.07384 | 0.0 | 0.02 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 48.639 | 48.639 | 48.639 | 0.0 | 16.06 Other | | 0.01845 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10589 ave 10589 max 10589 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746606 ave 746606 max 746606 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746606 Ave neighs/atom = 373.303 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.888422259168, Press = -0.281981973769491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -255080.11 -11061.32 -257054.87 -11146.954 331.41273 331.41273 26480.618 26480.618 -4513.0801 -4572.8785 63000 -255122.75 -11063.169 -257103.17 -11149.049 332.36193 332.36193 26495.215 26495.215 -6140.3035 -6221.6626 Loop time of 307.255 on 1 procs for 1000 steps with 2000 atoms Performance: 0.281 ns/day, 85.349 hours/ns, 3.255 timesteps/s 89.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 257.79 | 257.79 | 257.79 | 0.0 | 83.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088189 | 0.088189 | 0.088189 | 0.0 | 0.03 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 49.355 | 49.355 | 49.355 | 0.0 | 16.06 Other | | 0.01891 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10561 ave 10561 max 10561 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746433 ave 746433 max 746433 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746433 Ave neighs/atom = 373.216 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.870428790912, Press = 0.544299455075667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -255122.75 -11063.169 -257103.17 -11149.049 332.36193 332.36193 26495.215 26495.215 -6140.3035 -6221.6626 64000 -255064.5 -11060.644 -257104.33 -11149.099 342.33076 342.33076 26455.431 26455.431 -1780.1682 -1803.7555 Loop time of 306.43 on 1 procs for 1000 steps with 2000 atoms Performance: 0.282 ns/day, 85.120 hours/ns, 3.263 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.62 | 256.62 | 256.62 | 0.0 | 83.75 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087297 | 0.087297 | 0.087297 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 49.7 | 49.7 | 49.7 | 0.0 | 16.22 Other | | 0.01846 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10583 ave 10583 max 10583 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746415 ave 746415 max 746415 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746415 Ave neighs/atom = 373.207 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.904791361723, Press = 0.605526753991539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -255064.5 -11060.644 -257104.33 -11149.099 342.33076 342.33076 26455.431 26455.431 -1780.1682 -1803.7555 65000 -255101.68 -11062.256 -257101.89 -11148.993 335.68185 335.68185 26447.047 26447.047 -925.25605 -937.5157 Loop time of 305.685 on 1 procs for 1000 steps with 2000 atoms Performance: 0.283 ns/day, 84.912 hours/ns, 3.271 timesteps/s 90.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 256.06 | 256.06 | 256.06 | 0.0 | 83.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088759 | 0.088759 | 0.088759 | 0.0 | 0.03 Output | 2.5988e-05 | 2.5988e-05 | 2.5988e-05 | 0.0 | 0.00 Modify | 49.518 | 49.518 | 49.518 | 0.0 | 16.20 Other | | 0.01878 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10603 ave 10603 max 10603 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746574 ave 746574 max 746574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746574 Ave neighs/atom = 373.287 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.91101349143, Press = 0.6506318429468 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -255101.68 -11062.256 -257101.89 -11148.993 335.68185 335.68185 26447.047 26447.047 -925.25605 -937.5157 66000 -255126.15 -11063.317 -257095.99 -11148.737 330.58436 330.58436 26443.832 26443.832 -611.0559 -619.15239 Loop time of 279.974 on 1 procs for 1000 steps with 2000 atoms Performance: 0.309 ns/day, 77.771 hours/ns, 3.572 timesteps/s 97.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 235.01 | 235.01 | 235.01 | 0.0 | 83.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072654 | 0.072654 | 0.072654 | 0.0 | 0.03 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 44.873 | 44.873 | 44.873 | 0.0 | 16.03 Other | | 0.0183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10587 ave 10587 max 10587 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746773 ave 746773 max 746773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746773 Ave neighs/atom = 373.387 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.969962821134, Press = 0.866277307130399 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -255126.15 -11063.317 -257095.99 -11148.737 330.58436 330.58436 26443.832 26443.832 -611.0559 -619.15239 67000 -255040.95 -11059.622 -257008.4 -11144.939 330.18481 330.18481 26438.835 26438.835 123.5586 125.19575 Loop time of 274.694 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.304 hours/ns, 3.640 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.28 | 230.28 | 230.28 | 0.0 | 83.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073547 | 0.073547 | 0.073547 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 44.323 | 44.323 | 44.323 | 0.0 | 16.14 Other | | 0.01864 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10579 ave 10579 max 10579 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746570 ave 746570 max 746570 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746570 Ave neighs/atom = 373.285 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.982494393314, Press = 1.5053607131863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -255040.95 -11059.622 -257008.4 -11144.939 330.18481 330.18481 26438.835 26438.835 123.5586 125.19575 68000 -255168.36 -11065.147 -257128.14 -11150.131 328.89732 328.89732 26420.625 26420.625 1769.8414 1793.2918 Loop time of 274.795 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.332 hours/ns, 3.639 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.27 | 230.27 | 230.27 | 0.0 | 83.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07642 | 0.07642 | 0.07642 | 0.0 | 0.03 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 44.425 | 44.425 | 44.425 | 0.0 | 16.17 Other | | 0.01915 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10574 ave 10574 max 10574 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746652 ave 746652 max 746652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746652 Ave neighs/atom = 373.326 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.993749681739, Press = 1.82621272155612 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -255168.36 -11065.147 -257128.14 -11150.131 328.89732 328.89732 26420.625 26420.625 1769.8414 1793.2918 69000 -255082.45 -11061.422 -257165.97 -11151.772 349.66384 349.66384 26420.766 26420.766 1886.6902 1911.6888 Loop time of 274.316 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.199 hours/ns, 3.645 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.01 | 230.01 | 230.01 | 0.0 | 83.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073874 | 0.073874 | 0.073874 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 44.215 | 44.215 | 44.215 | 0.0 | 16.12 Other | | 0.01837 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10617 ave 10617 max 10617 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746857 ave 746857 max 746857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746857 Ave neighs/atom = 373.428 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.963087274459, Press = 0.990642765893332 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -255082.45 -11061.422 -257165.97 -11151.772 349.66384 349.66384 26420.766 26420.766 1886.6902 1911.6888 70000 -255165.74 -11065.034 -257094.24 -11148.661 323.64679 323.64679 26427.378 26427.378 1024.9125 1038.4925 Loop time of 274.083 on 1 procs for 1000 steps with 2000 atoms Performance: 0.315 ns/day, 76.134 hours/ns, 3.649 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 229.64 | 229.64 | 229.64 | 0.0 | 83.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074512 | 0.074512 | 0.074512 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 44.345 | 44.345 | 44.345 | 0.0 | 16.18 Other | | 0.01843 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10637 ave 10637 max 10637 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746742 ave 746742 max 746742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746742 Ave neighs/atom = 373.371 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.939724861136, Press = 0.504667486535059 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -255165.74 -11065.034 -257094.24 -11148.661 323.64679 323.64679 26427.378 26427.378 1024.9125 1038.4925 71000 -255098.1 -11062.101 -257069.82 -11147.603 330.90139 330.90139 26427.152 26427.152 1236.6426 1253.0281 Loop time of 275.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.314 ns/day, 76.477 hours/ns, 3.632 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 230.78 | 230.78 | 230.78 | 0.0 | 83.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074526 | 0.074526 | 0.074526 | 0.0 | 0.03 Output | 3.7193e-05 | 3.7193e-05 | 3.7193e-05 | 0.0 | 0.00 Modify | 44.442 | 44.442 | 44.442 | 0.0 | 16.14 Other | | 0.01861 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10615 ave 10615 max 10615 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746650 ave 746650 max 746650 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746650 Ave neighs/atom = 373.325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.938876777743, Press = 0.381689404382097 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 440.1 | 440.1 | 440.1 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -255098.1 -11062.101 -257069.82 -11147.603 330.90139 330.90139 26427.152 26427.152 1236.6426 1253.0281 72000 -255149.53 -11064.331 -257126.47 -11150.059 331.77734 331.77734 26420.783 26420.783 1740.9474 1764.0149 Loop time of 277.872 on 1 procs for 1000 steps with 2000 atoms Performance: 0.311 ns/day, 77.187 hours/ns, 3.599 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.11 | 233.11 | 233.11 | 0.0 | 83.89 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075969 | 0.075969 | 0.075969 | 0.0 | 0.03 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 44.666 | 44.666 | 44.666 | 0.0 | 16.07 Other | | 0.01871 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10611 ave 10611 max 10611 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 746642 ave 746642 max 746642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 746642 Ave neighs/atom = 373.321 Neighbor list builds = 0 Dangerous builds = 0 if "${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 26438.362307535 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0