# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.8809780031442638*${_u_distance} variable latticeconst_converted equal 2.8809780031442638*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88097800314426 Lattice spacing in x,y,z = 2.8809780 2.8809780 2.8809780 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (28.809780 28.809780 28.809780) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_WuLeeSu_2017_NiCr__MO_880803040302_000 pair_coeff * * Cr #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 51.9961 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23912.2161128496 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2161128496/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2161128496/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23912.2161128496/(1*1*${_u_distance}) variable V0_metal equal 23912.2161128496/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23912.2161128496*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23912.2161128496 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 333.15*${_u_temperature} variable temp_converted equal 333.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 333.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 333.15 333.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "333.15 - 0.2" variable T_up equal "333.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 10 10 10 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8113.917 -8113.917 -8200 -8200 333.15 333.15 23912.216 23912.216 3845.1974 3845.1974 1000 -8023.5714 -8023.5714 -8112.0891 -8112.0891 342.57266 342.57266 24162.447 24162.447 2790.3893 2790.3893 Loop time of 20.9025 on 1 procs for 1000 steps with 2000 atoms Performance: 4.133 ns/day, 5.806 hours/ns, 47.841 timesteps/s 97.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.781 | 20.781 | 20.781 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026458 | 0.026458 | 0.026458 | 0.0 | 0.13 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.083862 | 0.083862 | 0.083862 | 0.0 | 0.40 Other | | 0.01103 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 128000.0 ave 128000 max 128000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 128000 Ave neighs/atom = 64.000000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8023.5714 -8023.5714 -8112.0891 -8112.0891 342.57266 342.57266 24162.447 24162.447 2790.3893 2790.3893 2000 -8023.8531 -8023.8531 -8113.0504 -8113.0504 345.20271 345.20271 24192.445 24192.445 155.06838 155.06838 Loop time of 20.9748 on 1 procs for 1000 steps with 2000 atoms Performance: 4.119 ns/day, 5.826 hours/ns, 47.676 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.857 | 20.857 | 20.857 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025296 | 0.025296 | 0.025296 | 0.0 | 0.12 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.081368 | 0.081368 | 0.081368 | 0.0 | 0.39 Other | | 0.0107 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127936.0 ave 127936 max 127936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127936 Ave neighs/atom = 63.968000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8023.8531 -8023.8531 -8113.0504 -8113.0504 345.20271 345.20271 24192.445 24192.445 155.06838 155.06838 3000 -8025.8952 -8025.8952 -8111.9021 -8111.9021 332.85533 332.85533 24212.878 24212.878 -1420.6485 -1420.6485 Loop time of 24.1132 on 1 procs for 1000 steps with 2000 atoms Performance: 3.583 ns/day, 6.698 hours/ns, 41.471 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.97 | 23.97 | 23.97 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026453 | 0.026453 | 0.026453 | 0.0 | 0.11 Output | 4.51e-05 | 4.51e-05 | 4.51e-05 | 0.0 | 0.00 Modify | 0.1056 | 0.1056 | 0.1056 | 0.0 | 0.44 Other | | 0.0113 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127940.0 ave 127940 max 127940 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127940 Ave neighs/atom = 63.970000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8025.8952 -8025.8952 -8111.9021 -8111.9021 332.85533 332.85533 24212.878 24212.878 -1420.6485 -1420.6485 4000 -8022.7041 -8022.7041 -8112.6078 -8112.6078 347.9366 347.9366 24226.14 24226.14 -2685.5718 -2685.5718 Loop time of 24.9433 on 1 procs for 1000 steps with 2000 atoms Performance: 3.464 ns/day, 6.929 hours/ns, 40.091 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.812 | 24.812 | 24.812 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026916 | 0.026916 | 0.026916 | 0.0 | 0.11 Output | 5.4e-05 | 5.4e-05 | 5.4e-05 | 0.0 | 0.00 Modify | 0.09302 | 0.09302 | 0.09302 | 0.0 | 0.37 Other | | 0.01174 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8022.7041 -8022.7041 -8112.6078 -8112.6078 347.9366 347.9366 24226.14 24226.14 -2685.5718 -2685.5718 5000 -8027.2273 -8027.2273 -8110.5049 -8110.5049 322.29281 322.29281 24208.564 24208.564 -861.00408 -861.00408 Loop time of 24.6617 on 1 procs for 1000 steps with 2000 atoms Performance: 3.503 ns/day, 6.850 hours/ns, 40.549 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.529 | 24.529 | 24.529 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026779 | 0.026779 | 0.026779 | 0.0 | 0.11 Output | 3.41e-05 | 3.41e-05 | 3.41e-05 | 0.0 | 0.00 Modify | 0.094772 | 0.094772 | 0.094772 | 0.0 | 0.38 Other | | 0.01136 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906.0 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 330.859381788119, Press = -333.406350918827 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8027.2273 -8027.2273 -8110.5049 -8110.5049 322.29281 322.29281 24208.564 24208.564 -861.00408 -861.00408 6000 -8023.515 -8023.515 -8109.6508 -8109.6508 333.35444 333.35444 24204.848 24204.848 -547.0322 -547.0322 Loop time of 25.6121 on 1 procs for 1000 steps with 2000 atoms Performance: 3.373 ns/day, 7.114 hours/ns, 39.044 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.485 | 25.485 | 25.485 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026693 | 0.026693 | 0.026693 | 0.0 | 0.10 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.089582 | 0.089582 | 0.089582 | 0.0 | 0.35 Other | | 0.01119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 332.577522529189, Press = -50.1641428882614 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8023.515 -8023.515 -8109.6508 -8109.6508 333.35444 333.35444 24204.848 24204.848 -547.0322 -547.0322 7000 -8026.0012 -8026.0012 -8109.2693 -8109.2693 322.25629 322.25629 24168.219 24168.219 2302.8022 2302.8022 Loop time of 26.114 on 1 procs for 1000 steps with 2000 atoms Performance: 3.309 ns/day, 7.254 hours/ns, 38.294 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.987 | 25.987 | 25.987 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026434 | 0.026434 | 0.026434 | 0.0 | 0.10 Output | 3.26e-05 | 3.26e-05 | 3.26e-05 | 0.0 | 0.00 Modify | 0.089585 | 0.089585 | 0.089585 | 0.0 | 0.34 Other | | 0.01124 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127896.0 ave 127896 max 127896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127896 Ave neighs/atom = 63.948000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.191054032861, Press = -30.3389961378793 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8026.0012 -8026.0012 -8109.2693 -8109.2693 322.25629 322.25629 24168.219 24168.219 2302.8022 2302.8022 8000 -8017.5728 -8017.5728 -8109.5234 -8109.5234 355.85836 355.85836 24153.251 24153.251 3914.2509 3914.2509 Loop time of 27.9369 on 1 procs for 1000 steps with 2000 atoms Performance: 3.093 ns/day, 7.760 hours/ns, 35.795 timesteps/s 79.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.729 | 27.729 | 27.729 | 0.0 | 99.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02676 | 0.02676 | 0.02676 | 0.0 | 0.10 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.13999 | 0.13999 | 0.13999 | 0.0 | 0.50 Other | | 0.04117 | | | 0.15 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.23730575685, Press = -2.80534746748772 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8017.5728 -8017.5728 -8109.5234 -8109.5234 355.85836 355.85836 24153.251 24153.251 3914.2509 3914.2509 9000 -8026.1744 -8026.1744 -8112.2072 -8112.2072 332.95586 332.95586 24153.571 24153.571 3112.2316 3112.2316 Loop time of 27.3156 on 1 procs for 1000 steps with 2000 atoms Performance: 3.163 ns/day, 7.588 hours/ns, 36.609 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.147 | 27.147 | 27.147 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046907 | 0.046907 | 0.046907 | 0.0 | 0.17 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.11061 | 0.11061 | 0.11061 | 0.0 | 0.40 Other | | 0.01143 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912.0 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.900548506891, Press = 11.6080198200454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8026.1744 -8026.1744 -8112.2072 -8112.2072 332.95586 332.95586 24153.571 24153.571 3112.2316 3112.2316 10000 -8021.8909 -8021.8909 -8112.1382 -8112.1382 349.26643 349.26643 24198.793 24198.793 -317.25222 -317.25222 Loop time of 26.8663 on 1 procs for 1000 steps with 2000 atoms Performance: 3.216 ns/day, 7.463 hours/ns, 37.221 timesteps/s 82.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.735 | 26.735 | 26.735 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02647 | 0.02647 | 0.02647 | 0.0 | 0.10 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.093791 | 0.093791 | 0.093791 | 0.0 | 0.35 Other | | 0.0112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.145390697299, Press = 7.50449098285644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8021.8909 -8021.8909 -8112.1382 -8112.1382 349.26643 349.26643 24198.793 24198.793 -317.25222 -317.25222 11000 -8026.4516 -8026.4516 -8111.424 -8111.424 328.85202 328.85202 24195.65 24195.65 -110.82667 -110.82667 Loop time of 26.2543 on 1 procs for 1000 steps with 2000 atoms Performance: 3.291 ns/day, 7.293 hours/ns, 38.089 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.127 | 26.127 | 26.127 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026448 | 0.026448 | 0.026448 | 0.0 | 0.10 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.089638 | 0.089638 | 0.089638 | 0.0 | 0.34 Other | | 0.01115 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.122704104266, Press = 2.96852169435916 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8026.4516 -8026.4516 -8111.424 -8111.424 328.85202 328.85202 24195.65 24195.65 -110.82667 -110.82667 12000 -8024.5163 -8024.5163 -8113.208 -8113.208 343.24615 343.24615 24221.313 24221.313 -2499.5471 -2499.5471 Loop time of 26.4043 on 1 procs for 1000 steps with 2000 atoms Performance: 3.272 ns/day, 7.335 hours/ns, 37.873 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.272 | 26.272 | 26.272 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.028508 | 0.028508 | 0.028508 | 0.0 | 0.11 Output | 5.46e-05 | 5.46e-05 | 5.46e-05 | 0.0 | 0.00 Modify | 0.092221 | 0.092221 | 0.092221 | 0.0 | 0.35 Other | | 0.01132 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127894.0 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 63.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.209338706589, Press = 0.241065294866196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8024.5163 -8024.5163 -8113.208 -8113.208 343.24615 343.24615 24221.313 24221.313 -2499.5471 -2499.5471 13000 -8022.9404 -8022.9404 -8107.0277 -8107.0277 325.42647 325.42647 24232.17 24232.17 -2222.1696 -2222.1696 Loop time of 25.154 on 1 procs for 1000 steps with 2000 atoms Performance: 3.435 ns/day, 6.987 hours/ns, 39.755 timesteps/s 89.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.027 | 25.027 | 25.027 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026417 | 0.026417 | 0.026417 | 0.0 | 0.11 Output | 2.19e-05 | 2.19e-05 | 2.19e-05 | 0.0 | 0.00 Modify | 0.08944 | 0.08944 | 0.08944 | 0.0 | 0.36 Other | | 0.01128 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127888.0 ave 127888 max 127888 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127888 Ave neighs/atom = 63.944000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.190976538679, Press = -4.96636666578643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8022.9404 -8022.9404 -8107.0277 -8107.0277 325.42647 325.42647 24232.17 24232.17 -2222.1696 -2222.1696 14000 -8025.0507 -8025.0507 -8112.6901 -8112.6901 339.17371 339.17371 24217.379 24217.379 -1940.4537 -1940.4537 Loop time of 27.3763 on 1 procs for 1000 steps with 2000 atoms Performance: 3.156 ns/day, 7.605 hours/ns, 36.528 timesteps/s 81.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.191 | 27.191 | 27.191 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066859 | 0.066859 | 0.066859 | 0.0 | 0.24 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.10148 | 0.10148 | 0.10148 | 0.0 | 0.37 Other | | 0.01712 | | | 0.06 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127886.0 ave 127886 max 127886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127886 Ave neighs/atom = 63.943000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.417436546118, Press = -11.4081467498504 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8025.0507 -8025.0507 -8112.6901 -8112.6901 339.17371 339.17371 24217.379 24217.379 -1940.4537 -1940.4537 15000 -8023.7312 -8023.7312 -8109.1603 -8109.1603 330.61941 330.61941 24189.064 24189.064 871.34496 871.34496 Loop time of 27.6394 on 1 procs for 1000 steps with 2000 atoms Performance: 3.126 ns/day, 7.678 hours/ns, 36.180 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.511 | 27.511 | 27.511 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026956 | 0.026956 | 0.026956 | 0.0 | 0.10 Output | 3.07e-05 | 3.07e-05 | 3.07e-05 | 0.0 | 0.00 Modify | 0.09054 | 0.09054 | 0.09054 | 0.0 | 0.33 Other | | 0.01124 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127952.0 ave 127952 max 127952 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127952 Ave neighs/atom = 63.976000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.451552575844, Press = -7.27128141996695 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8023.7312 -8023.7312 -8109.1603 -8109.1603 330.61941 330.61941 24189.064 24189.064 871.34496 871.34496 16000 -8023.5542 -8023.5542 -8111.6246 -8111.6246 340.84151 340.84151 24186.259 24186.259 788.02802 788.02802 Loop time of 26.7794 on 1 procs for 1000 steps with 2000 atoms Performance: 3.226 ns/day, 7.439 hours/ns, 37.342 timesteps/s 83.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.625 | 26.625 | 26.625 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026673 | 0.026673 | 0.026673 | 0.0 | 0.10 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.11682 | 0.11682 | 0.11682 | 0.0 | 0.44 Other | | 0.01121 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127894.0 ave 127894 max 127894 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127894 Ave neighs/atom = 63.947000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.584566345622, Press = -0.781755455650512 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8023.5542 -8023.5542 -8111.6246 -8111.6246 340.84151 340.84151 24186.259 24186.259 788.02802 788.02802 17000 -8024.992 -8024.992 -8109.5877 -8109.5877 327.39393 327.39393 24188.158 24188.158 968.16847 968.16847 Loop time of 26.4008 on 1 procs for 1000 steps with 2000 atoms Performance: 3.273 ns/day, 7.334 hours/ns, 37.878 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.271 | 26.271 | 26.271 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026588 | 0.026588 | 0.026588 | 0.0 | 0.10 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.091347 | 0.091347 | 0.091347 | 0.0 | 0.35 Other | | 0.01139 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127898.0 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 63.949000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.577204349291, Press = -0.762586546706848 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8024.992 -8024.992 -8109.5877 -8109.5877 327.39393 327.39393 24188.158 24188.158 968.16847 968.16847 18000 -8025.3251 -8025.3251 -8111.2573 -8111.2573 332.56645 332.56645 24187.855 24187.855 641.86314 641.86314 Loop time of 29.3318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.946 ns/day, 8.148 hours/ns, 34.093 timesteps/s 76.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.196 | 29.196 | 29.196 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026748 | 0.026748 | 0.026748 | 0.0 | 0.09 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.096918 | 0.096918 | 0.096918 | 0.0 | 0.33 Other | | 0.01164 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127892.0 ave 127892 max 127892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127892 Ave neighs/atom = 63.946000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.450942977528, Press = 0.207935303373462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8025.3251 -8025.3251 -8111.2573 -8111.2573 332.56645 332.56645 24187.855 24187.855 641.86314 641.86314 19000 -8023.7891 -8023.7891 -8109.549 -8109.549 331.89986 331.89986 24193.935 24193.935 776.38919 776.38919 Loop time of 25.7993 on 1 procs for 1000 steps with 2000 atoms Performance: 3.349 ns/day, 7.166 hours/ns, 38.761 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.612 | 25.612 | 25.612 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036482 | 0.036482 | 0.036482 | 0.0 | 0.14 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10958 | 0.10958 | 0.10958 | 0.0 | 0.42 Other | | 0.04108 | | | 0.16 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.203455813508, Press = 2.33022688015639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8023.7891 -8023.7891 -8109.549 -8109.549 331.89986 331.89986 24193.935 24193.935 776.38919 776.38919 20000 -8025.401 -8025.401 -8109.1181 -8109.1181 323.99364 323.99364 24224.84 24224.84 -2079.2316 -2079.2316 Loop time of 26.0241 on 1 procs for 1000 steps with 2000 atoms Performance: 3.320 ns/day, 7.229 hours/ns, 38.426 timesteps/s 86.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.896 | 25.896 | 25.896 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026641 | 0.026641 | 0.026641 | 0.0 | 0.10 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.090508 | 0.090508 | 0.090508 | 0.0 | 0.35 Other | | 0.01112 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906.0 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.166095917582, Press = 3.14221068650918 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8025.401 -8025.401 -8109.1181 -8109.1181 323.99364 323.99364 24224.84 24224.84 -2079.2316 -2079.2316 21000 -8021.3241 -8021.3241 -8107.5513 -8107.5513 333.70812 333.70812 24249.677 24249.677 -3268.1282 -3268.1282 Loop time of 25.6139 on 1 procs for 1000 steps with 2000 atoms Performance: 3.373 ns/day, 7.115 hours/ns, 39.041 timesteps/s 87.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.446 | 25.446 | 25.446 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026366 | 0.026366 | 0.026366 | 0.0 | 0.10 Output | 4.86e-05 | 4.86e-05 | 4.86e-05 | 0.0 | 0.00 Modify | 0.13055 | 0.13055 | 0.13055 | 0.0 | 0.51 Other | | 0.01125 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127898.0 ave 127898 max 127898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127898 Ave neighs/atom = 63.949000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.236472177934, Press = -1.61926235508359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8021.3241 -8021.3241 -8107.5513 -8107.5513 333.70812 333.70812 24249.677 24249.677 -3268.1282 -3268.1282 22000 -8026.0897 -8026.0897 -8110.8256 -8110.8256 327.93664 327.93664 24209.422 24209.422 -780.88008 -780.88008 Loop time of 24.5885 on 1 procs for 1000 steps with 2000 atoms Performance: 3.514 ns/day, 6.830 hours/ns, 40.669 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.441 | 24.441 | 24.441 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02638 | 0.02638 | 0.02638 | 0.0 | 0.11 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.10957 | 0.10957 | 0.10957 | 0.0 | 0.45 Other | | 0.01124 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127900.0 ave 127900 max 127900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127900 Ave neighs/atom = 63.950000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.198867331158, Press = -3.25343652981691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8026.0897 -8026.0897 -8110.8256 -8110.8256 327.93664 327.93664 24209.422 24209.422 -780.88008 -780.88008 23000 -8023.5582 -8023.5582 -8110.8954 -8110.8954 338.004 338.004 24190.526 24190.526 450.5861 450.5861 Loop time of 23.9163 on 1 procs for 1000 steps with 2000 atoms Performance: 3.613 ns/day, 6.643 hours/ns, 41.812 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.786 | 23.786 | 23.786 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026349 | 0.026349 | 0.026349 | 0.0 | 0.11 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.093039 | 0.093039 | 0.093039 | 0.0 | 0.39 Other | | 0.01122 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127886.0 ave 127886 max 127886 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127886 Ave neighs/atom = 63.943000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.267932575455, Press = -2.12527621642581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8023.5582 -8023.5582 -8110.8954 -8110.8954 338.004 338.004 24190.526 24190.526 450.5861 450.5861 24000 -8029.6547 -8029.6547 -8112.9056 -8112.9056 322.18962 322.18962 24176.962 24176.962 1085.1427 1085.1427 Loop time of 23.7608 on 1 procs for 1000 steps with 2000 atoms Performance: 3.636 ns/day, 6.600 hours/ns, 42.086 timesteps/s 93.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.611 | 23.611 | 23.611 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049046 | 0.049046 | 0.049046 | 0.0 | 0.21 Output | 2.84e-05 | 2.84e-05 | 2.84e-05 | 0.0 | 0.00 Modify | 0.089837 | 0.089837 | 0.089837 | 0.0 | 0.38 Other | | 0.01123 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127944.0 ave 127944 max 127944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127944 Ave neighs/atom = 63.972000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.153970868976, Press = 0.31157153710104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8029.6547 -8029.6547 -8112.9056 -8112.9056 322.18962 322.18962 24176.962 24176.962 1085.1427 1085.1427 25000 -8024.1187 -8024.1187 -8110.2584 -8110.2584 333.36937 333.36937 24202.361 24202.361 -196.32908 -196.32908 Loop time of 24.7478 on 1 procs for 1000 steps with 2000 atoms Performance: 3.491 ns/day, 6.874 hours/ns, 40.408 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.6 | 24.6 | 24.6 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046608 | 0.046608 | 0.046608 | 0.0 | 0.19 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089293 | 0.089293 | 0.089293 | 0.0 | 0.36 Other | | 0.01168 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127912.0 ave 127912 max 127912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127912 Ave neighs/atom = 63.956000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 334.010190509022, Press = -0.959244197058824 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8024.1187 -8024.1187 -8110.2584 -8110.2584 333.36937 333.36937 24202.361 24202.361 -196.32908 -196.32908 26000 -8030.2344 -8030.2344 -8114.5781 -8114.5781 326.41886 326.41886 24191.55 24191.55 -470.22425 -470.22425 Loop time of 24.6029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.512 ns/day, 6.834 hours/ns, 40.646 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.475 | 24.475 | 24.475 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026466 | 0.026466 | 0.026466 | 0.0 | 0.11 Output | 2.22e-05 | 2.22e-05 | 2.22e-05 | 0.0 | 0.00 Modify | 0.089839 | 0.089839 | 0.089839 | 0.0 | 0.37 Other | | 0.01125 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127890.0 ave 127890 max 127890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127890 Ave neighs/atom = 63.945000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.908018574223, Press = -1.34613529740959 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8030.2344 -8030.2344 -8114.5781 -8114.5781 326.41886 326.41886 24191.55 24191.55 -470.22425 -470.22425 27000 -8024.8764 -8024.8764 -8109.7148 -8109.7148 328.33337 328.33337 24186.802 24186.802 765.83216 765.83216 Loop time of 25.0552 on 1 procs for 1000 steps with 2000 atoms Performance: 3.448 ns/day, 6.960 hours/ns, 39.912 timesteps/s 88.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 24.881 | 24.881 | 24.881 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046556 | 0.046556 | 0.046556 | 0.0 | 0.19 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.11629 | 0.11629 | 0.11629 | 0.0 | 0.46 Other | | 0.01119 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.738944183991, Press = -1.29194716266519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8024.8764 -8024.8764 -8109.7148 -8109.7148 328.33337 328.33337 24186.802 24186.802 765.83216 765.83216 28000 -8025.0249 -8025.0249 -8109.2813 -8109.2813 326.08109 326.08109 24157.067 24157.067 3268.3933 3268.3933 Loop time of 23.1259 on 1 procs for 1000 steps with 2000 atoms Performance: 3.736 ns/day, 6.424 hours/ns, 43.241 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.998 | 22.998 | 22.998 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02658 | 0.02658 | 0.02658 | 0.0 | 0.11 Output | 3.11e-05 | 3.11e-05 | 3.11e-05 | 0.0 | 0.00 Modify | 0.089956 | 0.089956 | 0.089956 | 0.0 | 0.39 Other | | 0.01131 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.71760818981, Press = 0.884045464590828 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8025.0249 -8025.0249 -8109.2813 -8109.2813 326.08109 326.08109 24157.067 24157.067 3268.3933 3268.3933 29000 -8023.831 -8023.831 -8108.6209 -8108.6209 328.14587 328.14587 24180.099 24180.099 1778.2706 1778.2706 Loop time of 22.84 on 1 procs for 1000 steps with 2000 atoms Performance: 3.783 ns/day, 6.344 hours/ns, 43.783 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.692 | 22.692 | 22.692 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046381 | 0.046381 | 0.046381 | 0.0 | 0.20 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.090116 | 0.090116 | 0.090116 | 0.0 | 0.39 Other | | 0.01133 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.740132901203, Press = 2.41196908601691 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8023.831 -8023.831 -8108.6209 -8108.6209 328.14587 328.14587 24180.099 24180.099 1778.2706 1778.2706 30000 -8024.2802 -8024.2802 -8111.3409 -8111.3409 336.93398 336.93398 24204.943 24204.943 -721.15521 -721.15521 Loop time of 23.2397 on 1 procs for 1000 steps with 2000 atoms Performance: 3.718 ns/day, 6.455 hours/ns, 43.030 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.112 | 23.112 | 23.112 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026601 | 0.026601 | 0.026601 | 0.0 | 0.11 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089683 | 0.089683 | 0.089683 | 0.0 | 0.39 Other | | 0.01121 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127916.0 ave 127916 max 127916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127916 Ave neighs/atom = 63.958000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.854021512639, Press = 1.70593578512027 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8024.2802 -8024.2802 -8111.3409 -8111.3409 336.93398 336.93398 24204.943 24204.943 -721.15521 -721.15521 31000 -8022.0305 -8022.0305 -8108.9184 -8108.9184 336.26516 336.26516 24226.992 24226.992 -2032.3443 -2032.3443 Loop time of 23.1933 on 1 procs for 1000 steps with 2000 atoms Performance: 3.725 ns/day, 6.443 hours/ns, 43.116 timesteps/s 96.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.065 | 23.065 | 23.065 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026708 | 0.026708 | 0.026708 | 0.0 | 0.12 Output | 2.52e-05 | 2.52e-05 | 2.52e-05 | 0.0 | 0.00 Modify | 0.090452 | 0.090452 | 0.090452 | 0.0 | 0.39 Other | | 0.01131 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127908.0 ave 127908 max 127908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127908 Ave neighs/atom = 63.954000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.82831075843, Press = 0.530301685695874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8022.0305 -8022.0305 -8108.9184 -8108.9184 336.26516 336.26516 24226.992 24226.992 -2032.3443 -2032.3443 32000 -8028.6968 -8028.6968 -8112.4117 -8112.4117 323.98508 323.98508 24204.637 24204.637 -1008.3368 -1008.3368 Loop time of 22.9457 on 1 procs for 1000 steps with 2000 atoms Performance: 3.765 ns/day, 6.374 hours/ns, 43.581 timesteps/s 97.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.818 | 22.818 | 22.818 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026471 | 0.026471 | 0.026471 | 0.0 | 0.12 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.090133 | 0.090133 | 0.090133 | 0.0 | 0.39 Other | | 0.01113 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127876.0 ave 127876 max 127876 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127876 Ave neighs/atom = 63.938000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.727201047944, Press = -1.15916682159218 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8028.6968 -8028.6968 -8112.4117 -8112.4117 323.98508 323.98508 24204.637 24204.637 -1008.3368 -1008.3368 33000 -8024.5394 -8024.5394 -8111.017 -8111.017 334.67712 334.67712 24195.898 24195.898 -24.637668 -24.637668 Loop time of 21.9828 on 1 procs for 1000 steps with 2000 atoms Performance: 3.930 ns/day, 6.106 hours/ns, 45.490 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.856 | 21.856 | 21.856 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026194 | 0.026194 | 0.026194 | 0.0 | 0.12 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.089124 | 0.089124 | 0.089124 | 0.0 | 0.41 Other | | 0.01123 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127892.0 ave 127892 max 127892 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127892 Ave neighs/atom = 63.946000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.683828846712, Press = -2.05741369530478 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8024.5394 -8024.5394 -8111.017 -8111.017 334.67712 334.67712 24195.898 24195.898 -24.637668 -24.637668 34000 -8028.7227 -8028.7227 -8110.9987 -8110.9987 318.41661 318.41661 24182.912 24182.912 941.12764 941.12764 Loop time of 21.6982 on 1 procs for 1000 steps with 2000 atoms Performance: 3.982 ns/day, 6.027 hours/ns, 46.087 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.573 | 21.573 | 21.573 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025971 | 0.025971 | 0.025971 | 0.0 | 0.12 Output | 2.54e-05 | 2.54e-05 | 2.54e-05 | 0.0 | 0.00 Modify | 0.088354 | 0.088354 | 0.088354 | 0.0 | 0.41 Other | | 0.0111 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127928.0 ave 127928 max 127928 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127928 Ave neighs/atom = 63.964000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.550238521296, Press = -1.34497916274651 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8028.7227 -8028.7227 -8110.9987 -8110.9987 318.41661 318.41661 24182.912 24182.912 941.12764 941.12764 35000 -8023.3215 -8023.3215 -8109.7617 -8109.7617 334.53252 334.53252 24191.008 24191.008 806.18759 806.18759 Loop time of 21.9578 on 1 procs for 1000 steps with 2000 atoms Performance: 3.935 ns/day, 6.099 hours/ns, 45.542 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.832 | 21.832 | 21.832 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025939 | 0.025939 | 0.025939 | 0.0 | 0.12 Output | 3.21e-05 | 3.21e-05 | 3.21e-05 | 0.0 | 0.00 Modify | 0.08902 | 0.08902 | 0.08902 | 0.0 | 0.41 Other | | 0.01109 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127932.0 ave 127932 max 127932 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127932 Ave neighs/atom = 63.966000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.516381825806, Press = -1.43660034936753 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8023.3215 -8023.3215 -8109.7617 -8109.7617 334.53252 334.53252 24191.008 24191.008 806.18759 806.18759 36000 -8021.6718 -8021.6718 -8109.1586 -8109.1586 338.5829 338.5829 24168.557 24168.557 2593.5953 2593.5953 Loop time of 21.8126 on 1 procs for 1000 steps with 2000 atoms Performance: 3.961 ns/day, 6.059 hours/ns, 45.845 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.686 | 21.686 | 21.686 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026301 | 0.026301 | 0.026301 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.089097 | 0.089097 | 0.089097 | 0.0 | 0.41 Other | | 0.01116 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4118.00 ave 4118 max 4118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127918.0 ave 127918 max 127918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127918 Ave neighs/atom = 63.959000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.52785380212, Press = -1.80706653966245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8021.6718 -8021.6718 -8109.1586 -8109.1586 338.5829 338.5829 24168.557 24168.557 2593.5953 2593.5953 37000 -8025.8095 -8025.8095 -8111.8939 -8111.8939 333.15562 333.15562 24145.034 24145.034 3934.6347 3934.6347 Loop time of 21.9125 on 1 procs for 1000 steps with 2000 atoms Performance: 3.943 ns/day, 6.087 hours/ns, 45.636 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.781 | 21.781 | 21.781 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025994 | 0.025994 | 0.025994 | 0.0 | 0.12 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.094704 | 0.094704 | 0.094704 | 0.0 | 0.43 Other | | 0.01113 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4117.00 ave 4117 max 4117 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127906.0 ave 127906 max 127906 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127906 Ave neighs/atom = 63.953000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.524288852332, Press = 0.717181373423741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8025.8095 -8025.8095 -8111.8939 -8111.8939 333.15562 333.15562 24145.034 24145.034 3934.6347 3934.6347 38000 -8030.3029 -8030.3029 -8113.9298 -8113.9298 323.64499 323.64499 24161.037 24161.037 2091.8564 2091.8564 Loop time of 22.0147 on 1 procs for 1000 steps with 2000 atoms Performance: 3.925 ns/day, 6.115 hours/ns, 45.424 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.885 | 21.885 | 21.885 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026658 | 0.026658 | 0.026658 | 0.0 | 0.12 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.091668 | 0.091668 | 0.091668 | 0.0 | 0.42 Other | | 0.01132 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4115.00 ave 4115 max 4115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127920.0 ave 127920 max 127920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127920 Ave neighs/atom = 63.960000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.517013501722, Press = 1.79240285130253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8030.3029 -8030.3029 -8113.9298 -8113.9298 323.64499 323.64499 24161.037 24161.037 2091.8564 2091.8564 39000 -8024.4202 -8024.4202 -8109.9228 -8109.9228 330.90389 330.90389 24199.5 24199.5 146.03929 146.03929 Loop time of 22.152 on 1 procs for 1000 steps with 2000 atoms Performance: 3.900 ns/day, 6.153 hours/ns, 45.143 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.025 | 22.025 | 22.025 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026208 | 0.026208 | 0.026208 | 0.0 | 0.12 Output | 2.42e-05 | 2.42e-05 | 2.42e-05 | 0.0 | 0.00 Modify | 0.089808 | 0.089808 | 0.089808 | 0.0 | 0.41 Other | | 0.01116 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127954.0 ave 127954 max 127954 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127954 Ave neighs/atom = 63.977000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.436638278622, Press = 0.697520984563212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8024.4202 -8024.4202 -8109.9228 -8109.9228 330.90389 330.90389 24199.5 24199.5 146.03929 146.03929 40000 -8027.3263 -8027.3263 -8110.6565 -8110.6565 322.49671 322.49671 24205.099 24205.099 -661.1784 -661.1784 Loop time of 22.0682 on 1 procs for 1000 steps with 2000 atoms Performance: 3.915 ns/day, 6.130 hours/ns, 45.314 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.934 | 21.934 | 21.934 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.031266 | 0.031266 | 0.031266 | 0.0 | 0.14 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.091328 | 0.091328 | 0.091328 | 0.0 | 0.41 Other | | 0.01111 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127922.0 ave 127922 max 127922 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127922 Ave neighs/atom = 63.961000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.369204783286, Press = -0.198126340355874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8027.3263 -8027.3263 -8110.6565 -8110.6565 322.49671 322.49671 24205.099 24205.099 -661.1784 -661.1784 41000 -8024.6693 -8024.6693 -8108.9652 -8108.9652 326.23382 326.23382 24212.54 24212.54 -1001.3297 -1001.3297 Loop time of 22.1958 on 1 procs for 1000 steps with 2000 atoms Performance: 3.893 ns/day, 6.166 hours/ns, 45.053 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.068 | 22.068 | 22.068 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026509 | 0.026509 | 0.026509 | 0.0 | 0.12 Output | 2.53e-05 | 2.53e-05 | 2.53e-05 | 0.0 | 0.00 Modify | 0.09016 | 0.09016 | 0.09016 | 0.0 | 0.41 Other | | 0.0113 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127914.0 ave 127914 max 127914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127914 Ave neighs/atom = 63.957000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.380873650384, Press = -0.921361825083138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8024.6693 -8024.6693 -8108.9652 -8108.9652 326.23382 326.23382 24212.54 24212.54 -1001.3297 -1001.3297 42000 -8023.0408 -8023.0408 -8107.4751 -8107.4751 326.7693 326.7693 24206.745 24206.745 -232.97 -232.97 Loop time of 21.8368 on 1 procs for 1000 steps with 2000 atoms Performance: 3.957 ns/day, 6.066 hours/ns, 45.794 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.711 | 21.711 | 21.711 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026031 | 0.026031 | 0.026031 | 0.0 | 0.12 Output | 3.05e-05 | 3.05e-05 | 3.05e-05 | 0.0 | 0.00 Modify | 0.088921 | 0.088921 | 0.088921 | 0.0 | 0.41 Other | | 0.01108 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127900.0 ave 127900 max 127900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127900 Ave neighs/atom = 63.950000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.336003042541, Press = -1.44327551095255 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8023.0408 -8023.0408 -8107.4751 -8107.4751 326.7693 326.7693 24206.745 24206.745 -232.97 -232.97 43000 -8028.6978 -8028.6978 -8113.7774 -8113.7774 329.26663 329.26663 24188.249 24188.249 89.259654 89.259654 Loop time of 22.1744 on 1 procs for 1000 steps with 2000 atoms Performance: 3.896 ns/day, 6.160 hours/ns, 45.097 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.046 | 22.046 | 22.046 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.026297 | 0.026297 | 0.026297 | 0.0 | 0.12 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.090397 | 0.090397 | 0.090397 | 0.0 | 0.41 Other | | 0.01128 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127908.0 ave 127908 max 127908 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127908 Ave neighs/atom = 63.954000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.279142871635, Press = -2.01646593761884 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8028.6978 -8028.6978 -8113.7774 -8113.7774 329.26663 329.26663 24188.249 24188.249 89.259654 89.259654 44000 -8025.8564 -8025.8564 -8110.1936 -8110.1936 326.39377 326.39377 24165.818 24165.818 2474.0169 2474.0169 Loop time of 23.2413 on 1 procs for 1000 steps with 2000 atoms Performance: 3.718 ns/day, 6.456 hours/ns, 43.027 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 23.11 | 23.11 | 23.11 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.027496 | 0.027496 | 0.027496 | 0.0 | 0.12 Output | 7.33e-05 | 7.33e-05 | 7.33e-05 | 0.0 | 0.00 Modify | 0.092452 | 0.092452 | 0.092452 | 0.0 | 0.40 Other | | 0.01171 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127948.0 ave 127948 max 127948 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127948 Ave neighs/atom = 63.974000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.257444117275, Press = -1.91776158271783 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8025.8564 -8025.8564 -8110.1936 -8110.1936 326.39377 326.39377 24165.818 24165.818 2474.0169 2474.0169 45000 -8024.443 -8024.443 -8110.9747 -8110.9747 334.88671 334.88671 24149.155 24149.155 3662.6075 3662.6075 Loop time of 21.4383 on 1 procs for 1000 steps with 2000 atoms Performance: 4.030 ns/day, 5.955 hours/ns, 46.645 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.313 | 21.313 | 21.313 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025742 | 0.025742 | 0.025742 | 0.0 | 0.12 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.088056 | 0.088056 | 0.088056 | 0.0 | 0.41 Other | | 0.01099 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127942.0 ave 127942 max 127942 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127942 Ave neighs/atom = 63.971000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.249069217099, Press = -0.539001219929317 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8024.443 -8024.443 -8110.9747 -8110.9747 334.88671 334.88671 24149.155 24149.155 3662.6075 3662.6075 46000 -8026.4137 -8026.4137 -8113.456 -8113.456 336.86282 336.86282 24163.09 24163.09 2457.3751 2457.3751 Loop time of 20.9291 on 1 procs for 1000 steps with 2000 atoms Performance: 4.128 ns/day, 5.814 hours/ns, 47.780 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.806 | 20.806 | 20.806 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025334 | 0.025334 | 0.025334 | 0.0 | 0.12 Output | 2.5e-05 | 2.5e-05 | 2.5e-05 | 0.0 | 0.00 Modify | 0.087085 | 0.087085 | 0.087085 | 0.0 | 0.42 Other | | 0.01088 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127934.0 ave 127934 max 127934 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127934 Ave neighs/atom = 63.967000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 333.232877433115, Press = 0.46694364161269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.755 | 3.755 | 3.755 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8026.4137 -8026.4137 -8113.456 -8113.456 336.86282 336.86282 24163.09 24163.09 2457.3751 2457.3751 47000 -8022.1794 -8022.1794 -8109.2824 -8109.2824 337.09732 337.09732 24192.191 24192.191 764.63992 764.63992 Loop time of 20.9595 on 1 procs for 1000 steps with 2000 atoms Performance: 4.122 ns/day, 5.822 hours/ns, 47.711 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.836 | 20.836 | 20.836 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025487 | 0.025487 | 0.025487 | 0.0 | 0.12 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.087208 | 0.087208 | 0.087208 | 0.0 | 0.42 Other | | 0.01091 | | | 0.05 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119.00 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 127924.0 ave 127924 max 127924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 127924 Ave neighs/atom = 63.962000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T333.15.out" else "print 'not_converged' file output/vol_T333.15.out" print '${V}' file output/vol_T333.15.out 24197.1125213714 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0