# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.031088910996914*${_u_distance} variable latticeconst_converted equal 3.031088910996914*1 lattice bcc ${latticeconst_converted} lattice bcc 3.03108891099691 Lattice spacing in x,y,z = 3.0310889 3.0310889 3.0310889 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (30.310889 30.310889 30.310889) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000 seconds variable mass_converted equal 50.9415*${_u_mass} variable mass_converted equal 50.9415*1 kim_interactions V #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_ShimLeeFleury_2011_VH__MO_072444764353_000 pair_coeff * * V #=== 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 27848.1293284656 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*${_u_distance}) variable V0_metal equal 27848.1293284656/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 27848.1293284656*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 27848.1293284656 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 6 ghost atom cutoff = 6 binsize = 3, bins = 11 11 11 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) = 3.701 | 3.701 | 3.701 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -10519.085 -10519.085 -10600 -10600 313.15 313.15 27848.129 27848.129 3103.5097 3103.5097 1000 -10430.527 -10430.527 -10519.11 -10519.11 342.82235 342.82235 28029.065 28029.065 1412.4185 1412.4185 Loop time of 25.5895 on 1 procs for 1000 steps with 2000 atoms Performance: 3.376 ns/day, 7.108 hours/ns, 39.079 timesteps/s 71.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.355 | 25.355 | 25.355 | 0.0 | 99.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03973 | 0.03973 | 0.03973 | 0.0 | 0.16 Output | 6.3e-05 | 6.3e-05 | 6.3e-05 | 0.0 | 0.00 Modify | 0.18421 | 0.18421 | 0.18421 | 0.0 | 0.72 Other | | 0.01046 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 2941.00 ave 2941 max 2941 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: 116000.0 ave 116000 max 116000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 116000 Ave neighs/atom = 58.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -10430.527 -10430.527 -10519.11 -10519.11 342.82235 342.82235 28029.065 28029.065 1412.4185 1412.4185 2000 -10435.073 -10435.073 -10514.938 -10514.938 309.08462 309.08462 28054.465 28054.465 111.96115 111.96115 Loop time of 26.5363 on 1 procs for 1000 steps with 2000 atoms Performance: 3.256 ns/day, 7.371 hours/ns, 37.684 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.421 | 26.421 | 26.421 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02078 | 0.02078 | 0.02078 | 0.0 | 0.08 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.083644 | 0.083644 | 0.083644 | 0.0 | 0.32 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3127.00 ave 3127 max 3127 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118924.0 ave 118924 max 118924 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118924 Ave neighs/atom = 59.462000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -10435.073 -10435.073 -10514.938 -10514.938 309.08462 309.08462 28054.465 28054.465 111.96115 111.96115 3000 -10434.031 -10434.031 -10513.884 -10513.884 309.03852 309.03852 28079.076 28079.076 -1318.7622 -1318.7622 Loop time of 25.9946 on 1 procs for 1000 steps with 2000 atoms Performance: 3.324 ns/day, 7.221 hours/ns, 38.469 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.879 | 25.879 | 25.879 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020867 | 0.020867 | 0.020867 | 0.0 | 0.08 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.084248 | 0.084248 | 0.084248 | 0.0 | 0.32 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132.00 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119062.0 ave 119062 max 119062 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119062 Ave neighs/atom = 59.531000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -10434.031 -10434.031 -10513.884 -10513.884 309.03852 309.03852 28079.076 28079.076 -1318.7622 -1318.7622 4000 -10433.686 -10433.686 -10513.654 -10513.654 309.48341 309.48341 28073.99 28073.99 -691.73255 -691.73255 Loop time of 27.4537 on 1 procs for 1000 steps with 2000 atoms Performance: 3.147 ns/day, 7.626 hours/ns, 36.425 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.317 | 27.317 | 27.317 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021135 | 0.021135 | 0.021135 | 0.0 | 0.08 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.10503 | 0.10503 | 0.10503 | 0.0 | 0.38 Other | | 0.01083 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3155.00 ave 3155 max 3155 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119032.0 ave 119032 max 119032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119032 Ave neighs/atom = 59.516000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -10433.686 -10433.686 -10513.654 -10513.654 309.48341 309.48341 28073.99 28073.99 -691.73255 -691.73255 5000 -10432.359 -10432.359 -10516.738 -10516.738 326.55683 326.55683 28074.254 28074.254 -771.68088 -771.68088 Loop time of 26.2684 on 1 procs for 1000 steps with 2000 atoms Performance: 3.289 ns/day, 7.297 hours/ns, 38.069 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.152 | 26.152 | 26.152 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020877 | 0.020877 | 0.020877 | 0.0 | 0.08 Output | 3.1e-05 | 3.1e-05 | 3.1e-05 | 0.0 | 0.00 Modify | 0.084363 | 0.084363 | 0.084363 | 0.0 | 0.32 Other | | 0.01079 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3139.00 ave 3139 max 3139 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118950.0 ave 118950 max 118950 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118950 Ave neighs/atom = 59.475000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.50761795292, Press = -219.097696581224 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -10432.359 -10432.359 -10516.738 -10516.738 326.55683 326.55683 28074.254 28074.254 -771.68088 -771.68088 6000 -10432.961 -10432.961 -10514.663 -10514.663 316.19481 316.19481 28065.023 28065.023 -275.66876 -275.66876 Loop time of 26.5566 on 1 procs for 1000 steps with 2000 atoms Performance: 3.253 ns/day, 7.377 hours/ns, 37.655 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.436 | 26.436 | 26.436 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021202 | 0.021202 | 0.021202 | 0.0 | 0.08 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088878 | 0.088878 | 0.088878 | 0.0 | 0.33 Other | | 0.01061 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3159.00 ave 3159 max 3159 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118918.0 ave 118918 max 118918 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118918 Ave neighs/atom = 59.459000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.238335969682, Press = -55.5670294686176 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.702 | 3.702 | 3.702 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -10432.961 -10432.961 -10514.663 -10514.663 316.19481 316.19481 28065.023 28065.023 -275.66876 -275.66876 7000 -10434.011 -10434.011 -10509.44 -10509.44 291.91776 291.91776 28011.385 28011.385 2626.3211 2626.3211 Loop time of 27.2313 on 1 procs for 1000 steps with 2000 atoms Performance: 3.173 ns/day, 7.564 hours/ns, 36.722 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.071 | 27.071 | 27.071 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020893 | 0.020893 | 0.020893 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.12899 | 0.12899 | 0.12899 | 0.0 | 0.47 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128.00 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118914.0 ave 118914 max 118914 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118914 Ave neighs/atom = 59.457000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.724593995353, Press = -30.1285305312364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -10434.011 -10434.011 -10509.44 -10509.44 291.91776 291.91776 28011.385 28011.385 2626.3211 2626.3211 8000 -10434.373 -10434.373 -10512.548 -10512.548 302.54442 302.54442 28020.179 28020.179 1804.1572 1804.1572 Loop time of 26.4785 on 1 procs for 1000 steps with 2000 atoms Performance: 3.263 ns/day, 7.355 hours/ns, 37.766 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.318 | 26.318 | 26.318 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021303 | 0.021303 | 0.021303 | 0.0 | 0.08 Output | 2.44e-05 | 2.44e-05 | 2.44e-05 | 0.0 | 0.00 Modify | 0.12864 | 0.12864 | 0.12864 | 0.0 | 0.49 Other | | 0.01054 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3206.00 ave 3206 max 3206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119170.0 ave 119170 max 119170 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119170 Ave neighs/atom = 59.585000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.361924216777, Press = 3.43682204383094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -10434.373 -10434.373 -10512.548 -10512.548 302.54442 302.54442 28020.179 28020.179 1804.1572 1804.1572 9000 -10433.756 -10433.756 -10512.619 -10512.619 305.20711 305.20711 28040.139 28040.139 1129.0541 1129.0541 Loop time of 26.759 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.433 hours/ns, 37.371 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.618 | 26.618 | 26.618 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041029 | 0.041029 | 0.041029 | 0.0 | 0.15 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.089157 | 0.089157 | 0.089157 | 0.0 | 0.33 Other | | 0.01058 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3163.00 ave 3163 max 3163 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119176.0 ave 119176 max 119176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119176 Ave neighs/atom = 59.588000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.694554689669, Press = 6.87709312917203 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -10433.756 -10433.756 -10512.619 -10512.619 305.20711 305.20711 28040.139 28040.139 1129.0541 1129.0541 10000 -10430.123 -10430.123 -10511.723 -10511.723 315.79966 315.79966 28056.976 28056.976 293.20793 293.20793 Loop time of 26.3276 on 1 procs for 1000 steps with 2000 atoms Performance: 3.282 ns/day, 7.313 hours/ns, 37.983 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.187 | 26.187 | 26.187 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021214 | 0.021214 | 0.021214 | 0.0 | 0.08 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.088766 | 0.088766 | 0.088766 | 0.0 | 0.34 Other | | 0.03071 | | | 0.12 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3174.00 ave 3174 max 3174 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119024.0 ave 119024 max 119024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119024 Ave neighs/atom = 59.512000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.830492950674, Press = 7.4485595078069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -10430.123 -10430.123 -10511.723 -10511.723 315.79966 315.79966 28056.976 28056.976 293.20793 293.20793 11000 -10434.517 -10434.517 -10514.856 -10514.856 310.9198 310.9198 28068.982 28068.982 -823.08698 -823.08698 Loop time of 26.4783 on 1 procs for 1000 steps with 2000 atoms Performance: 3.263 ns/day, 7.355 hours/ns, 37.767 timesteps/s 82.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.337 | 26.337 | 26.337 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020976 | 0.020976 | 0.020976 | 0.0 | 0.08 Output | 2.49e-05 | 2.49e-05 | 2.49e-05 | 0.0 | 0.00 Modify | 0.10995 | 0.10995 | 0.10995 | 0.0 | 0.42 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118956.0 ave 118956 max 118956 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118956 Ave neighs/atom = 59.478000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.215508209161, Press = 5.2056020811499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -10434.517 -10434.517 -10514.856 -10514.856 310.9198 310.9198 28068.982 28068.982 -823.08698 -823.08698 12000 -10430.286 -10430.286 -10511.131 -10511.131 312.87933 312.87933 28083.542 28083.542 -1129.1846 -1129.1846 Loop time of 27.4793 on 1 procs for 1000 steps with 2000 atoms Performance: 3.144 ns/day, 7.633 hours/ns, 36.391 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.331 | 27.331 | 27.331 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020936 | 0.020936 | 0.020936 | 0.0 | 0.08 Output | 3e-05 | 3e-05 | 3e-05 | 0.0 | 0.00 Modify | 0.11671 | 0.11671 | 0.11671 | 0.0 | 0.42 Other | | 0.0106 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118990.0 ave 118990 max 118990 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118990 Ave neighs/atom = 59.495000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.560519525284, Press = 2.87619586901491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -10430.286 -10430.286 -10511.131 -10511.131 312.87933 312.87933 28083.542 28083.542 -1129.1846 -1129.1846 13000 -10432.251 -10432.251 -10515.586 -10515.586 322.51796 322.51796 28078.597 28078.597 -1378.353 -1378.353 Loop time of 27.9886 on 1 procs for 1000 steps with 2000 atoms Performance: 3.087 ns/day, 7.775 hours/ns, 35.729 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.813 | 27.813 | 27.813 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020788 | 0.020788 | 0.020788 | 0.0 | 0.07 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.14437 | 0.14437 | 0.14437 | 0.0 | 0.52 Other | | 0.01074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104.00 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119018.0 ave 119018 max 119018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119018 Ave neighs/atom = 59.509000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.410614209501, Press = -1.09559207749463 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -10432.251 -10432.251 -10515.586 -10515.586 322.51796 322.51796 28078.597 28078.597 -1378.353 -1378.353 14000 -10435.074 -10435.074 -10513.584 -10513.584 303.84515 303.84515 28063.649 28063.649 -485.09574 -485.09574 Loop time of 25.4553 on 1 procs for 1000 steps with 2000 atoms Performance: 3.394 ns/day, 7.071 hours/ns, 39.285 timesteps/s 85.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.319 | 25.319 | 25.319 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.036733 | 0.036733 | 0.036733 | 0.0 | 0.14 Output | 3.08e-05 | 3.08e-05 | 3.08e-05 | 0.0 | 0.00 Modify | 0.088894 | 0.088894 | 0.088894 | 0.0 | 0.35 Other | | 0.01081 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3113.00 ave 3113 max 3113 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119002.0 ave 119002 max 119002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119002 Ave neighs/atom = 59.501000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.57039823035, Press = -5.45046135683438 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -10435.074 -10435.074 -10513.584 -10513.584 303.84515 303.84515 28063.649 28063.649 -485.09574 -485.09574 15000 -10431.358 -10431.358 -10512.985 -10512.985 315.90454 315.90454 28029.434 28029.434 1494.1676 1494.1676 Loop time of 25.3895 on 1 procs for 1000 steps with 2000 atoms Performance: 3.403 ns/day, 7.053 hours/ns, 39.386 timesteps/s 85.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.268 | 25.268 | 25.268 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020972 | 0.020972 | 0.020972 | 0.0 | 0.08 Output | 3.09e-05 | 3.09e-05 | 3.09e-05 | 0.0 | 0.00 Modify | 0.089709 | 0.089709 | 0.089709 | 0.0 | 0.35 Other | | 0.0109 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3122.00 ave 3122 max 3122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119080.0 ave 119080 max 119080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119080 Ave neighs/atom = 59.540000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.407745996739, Press = -5.35426931425339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -10431.358 -10431.358 -10512.985 -10512.985 315.90454 315.90454 28029.434 28029.434 1494.1676 1494.1676 16000 -10436.055 -10436.055 -10517.799 -10517.799 316.35832 316.35832 28016.391 28016.391 1896.1967 1896.1967 Loop time of 25.7345 on 1 procs for 1000 steps with 2000 atoms Performance: 3.357 ns/day, 7.148 hours/ns, 38.858 timesteps/s 84.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.614 | 25.614 | 25.614 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.021051 | 0.021051 | 0.021051 | 0.0 | 0.08 Output | 2.95e-05 | 2.95e-05 | 2.95e-05 | 0.0 | 0.00 Modify | 0.088965 | 0.088965 | 0.088965 | 0.0 | 0.35 Other | | 0.01064 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3142.00 ave 3142 max 3142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119150.0 ave 119150 max 119150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119150 Ave neighs/atom = 59.575000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.364291316583, Press = -0.305057382715731 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -10436.055 -10436.055 -10517.799 -10517.799 316.35832 316.35832 28016.391 28016.391 1896.1967 1896.1967 17000 -10432.829 -10432.829 -10516.406 -10516.406 323.45188 323.45188 28032.5 28032.5 1213.794 1213.794 Loop time of 27.5419 on 1 procs for 1000 steps with 2000 atoms Performance: 3.137 ns/day, 7.651 hours/ns, 36.308 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.361 | 27.361 | 27.361 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020697 | 0.020697 | 0.020697 | 0.0 | 0.08 Output | 4.97e-05 | 4.97e-05 | 4.97e-05 | 0.0 | 0.00 Modify | 0.14902 | 0.14902 | 0.14902 | 0.0 | 0.54 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3128.00 ave 3128 max 3128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119024.0 ave 119024 max 119024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119024 Ave neighs/atom = 59.512000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.265108162761, Press = 2.13483842627994 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -10432.829 -10432.829 -10516.406 -10516.406 323.45188 323.45188 28032.5 28032.5 1213.794 1213.794 18000 -10437.363 -10437.363 -10517.071 -10517.071 308.47777 308.47777 28042.4 28042.4 596.6054 596.6054 Loop time of 26.4678 on 1 procs for 1000 steps with 2000 atoms Performance: 3.264 ns/day, 7.352 hours/ns, 37.782 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.327 | 26.327 | 26.327 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041014 | 0.041014 | 0.041014 | 0.0 | 0.15 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.089631 | 0.089631 | 0.089631 | 0.0 | 0.34 Other | | 0.01059 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119056.0 ave 119056 max 119056 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119056 Ave neighs/atom = 59.528000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.141813327631, Press = 2.70336292305466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -10437.363 -10437.363 -10517.071 -10517.071 308.47777 308.47777 28042.4 28042.4 596.6054 596.6054 19000 -10433.252 -10433.252 -10514.837 -10514.837 315.74115 315.74115 28059.337 28059.337 -64.635434 -64.635434 Loop time of 27.6821 on 1 procs for 1000 steps with 2000 atoms Performance: 3.121 ns/day, 7.689 hours/ns, 36.124 timesteps/s 79.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.496 | 27.496 | 27.496 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02245 | 0.02245 | 0.02245 | 0.0 | 0.08 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.15232 | 0.15232 | 0.15232 | 0.0 | 0.55 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3154.00 ave 3154 max 3154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118988.0 ave 118988 max 118988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118988 Ave neighs/atom = 59.494000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.063456773989, Press = 1.96251233126998 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -10433.252 -10433.252 -10514.837 -10514.837 315.74115 315.74115 28059.337 28059.337 -64.635434 -64.635434 20000 -10438.481 -10438.481 -10517.019 -10517.019 303.94745 303.94745 28059.965 28059.965 -538.54251 -538.54251 Loop time of 27.5695 on 1 procs for 1000 steps with 2000 atoms Performance: 3.134 ns/day, 7.658 hours/ns, 36.272 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.405 | 27.405 | 27.405 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041656 | 0.041656 | 0.041656 | 0.0 | 0.15 Output | 3.13e-05 | 3.13e-05 | 3.13e-05 | 0.0 | 0.00 Modify | 0.11162 | 0.11162 | 0.11162 | 0.0 | 0.40 Other | | 0.01094 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3169.00 ave 3169 max 3169 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020.0 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.510000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.877115485174, Press = 0.486981275293298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -10438.481 -10438.481 -10517.019 -10517.019 303.94745 303.94745 28059.965 28059.965 -538.54251 -538.54251 21000 -10433.856 -10433.856 -10513.932 -10513.932 309.90167 309.90167 28070.012 28070.012 -550.01409 -550.01409 Loop time of 32.6038 on 1 procs for 1000 steps with 2000 atoms Performance: 2.650 ns/day, 9.057 hours/ns, 30.671 timesteps/s 66.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.483 | 32.483 | 32.483 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020915 | 0.020915 | 0.020915 | 0.0 | 0.06 Output | 6.2e-05 | 6.2e-05 | 6.2e-05 | 0.0 | 0.00 Modify | 0.088662 | 0.088662 | 0.088662 | 0.0 | 0.27 Other | | 0.01138 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3164.00 ave 3164 max 3164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016.0 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.872923001418, Press = -1.23349053905281 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -10433.856 -10433.856 -10513.932 -10513.932 309.90167 309.90167 28070.012 28070.012 -550.01409 -550.01409 22000 -10432.733 -10432.733 -10516.297 -10516.297 323.40186 323.40186 28070.731 28070.731 -808.72735 -808.72735 Loop time of 31.3222 on 1 procs for 1000 steps with 2000 atoms Performance: 2.758 ns/day, 8.701 hours/ns, 31.926 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.102 | 31.102 | 31.102 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041017 | 0.041017 | 0.041017 | 0.0 | 0.13 Output | 3.24e-05 | 3.24e-05 | 3.24e-05 | 0.0 | 0.00 Modify | 0.16898 | 0.16898 | 0.16898 | 0.0 | 0.54 Other | | 0.0106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3147.00 ave 3147 max 3147 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020.0 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.510000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.782039114935, Press = -3.6030209373003 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -10432.733 -10432.733 -10516.297 -10516.297 323.40186 323.40186 28070.731 28070.731 -808.72735 -808.72735 23000 -10433.06 -10433.06 -10512.748 -10512.748 308.39861 308.39861 28030.051 28030.051 1690.9882 1690.9882 Loop time of 33.79 on 1 procs for 1000 steps with 2000 atoms Performance: 2.557 ns/day, 9.386 hours/ns, 29.595 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.587 | 33.587 | 33.587 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020949 | 0.020949 | 0.020949 | 0.0 | 0.06 Output | 3.27e-05 | 3.27e-05 | 3.27e-05 | 0.0 | 0.00 Modify | 0.17106 | 0.17106 | 0.17106 | 0.0 | 0.51 Other | | 0.01066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3119.00 ave 3119 max 3119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118968.0 ave 118968 max 118968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118968 Ave neighs/atom = 59.484000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.723468423738, Press = -4.14598566771194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -10433.06 -10433.06 -10512.748 -10512.748 308.39861 308.39861 28030.051 28030.051 1690.9882 1690.9882 24000 -10433.564 -10433.564 -10514.361 -10514.361 312.69404 312.69404 28023.02 28023.02 1869.6619 1869.6619 Loop time of 32.5318 on 1 procs for 1000 steps with 2000 atoms Performance: 2.656 ns/day, 9.037 hours/ns, 30.739 timesteps/s 66.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.372 | 32.372 | 32.372 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04045 | 0.04045 | 0.04045 | 0.0 | 0.12 Output | 3.28e-05 | 3.28e-05 | 3.28e-05 | 0.0 | 0.00 Modify | 0.10881 | 0.10881 | 0.10881 | 0.0 | 0.33 Other | | 0.01066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3112.00 ave 3112 max 3112 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119070.0 ave 119070 max 119070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119070 Ave neighs/atom = 59.535000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.738515459691, Press = -0.578114126897114 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -10433.564 -10433.564 -10514.361 -10514.361 312.69404 312.69404 28023.02 28023.02 1869.6619 1869.6619 25000 -10431.65 -10431.65 -10513.579 -10513.579 317.0714 317.0714 28036.883 28036.883 1382.4692 1382.4692 Loop time of 30.5366 on 1 procs for 1000 steps with 2000 atoms Performance: 2.829 ns/day, 8.482 hours/ns, 32.748 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.376 | 30.376 | 30.376 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040956 | 0.040956 | 0.040956 | 0.0 | 0.13 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.1094 | 0.1094 | 0.1094 | 0.0 | 0.36 Other | | 0.01074 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3133.00 ave 3133 max 3133 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119132.0 ave 119132 max 119132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119132 Ave neighs/atom = 59.566000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.880347161537, Press = 0.655005802843313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -10431.65 -10431.65 -10513.579 -10513.579 317.0714 317.0714 28036.883 28036.883 1382.4692 1382.4692 26000 -10435.143 -10435.143 -10517.384 -10517.384 318.28178 318.28178 28041.624 28041.624 773.332 773.332 Loop time of 30.8646 on 1 procs for 1000 steps with 2000 atoms Performance: 2.799 ns/day, 8.574 hours/ns, 32.400 timesteps/s 70.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.702 | 30.702 | 30.702 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020838 | 0.020838 | 0.020838 | 0.0 | 0.07 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.13083 | 0.13083 | 0.13083 | 0.0 | 0.42 Other | | 0.0106 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3134.00 ave 3134 max 3134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119098.0 ave 119098 max 119098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119098 Ave neighs/atom = 59.549000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.911284107937, Press = 1.83126287122619 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -10435.143 -10435.143 -10517.384 -10517.384 318.28178 318.28178 28041.624 28041.624 773.332 773.332 27000 -10432.352 -10432.352 -10516.155 -10516.155 324.32417 324.32417 28069.001 28069.001 -725.23084 -725.23084 Loop time of 30.3015 on 1 procs for 1000 steps with 2000 atoms Performance: 2.851 ns/day, 8.417 hours/ns, 33.002 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.121 | 30.121 | 30.121 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020889 | 0.020889 | 0.020889 | 0.0 | 0.07 Output | 5.78e-05 | 5.78e-05 | 5.78e-05 | 0.0 | 0.00 Modify | 0.14899 | 0.14899 | 0.14899 | 0.0 | 0.49 Other | | 0.01066 | | | 0.04 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3129.00 ave 3129 max 3129 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119016.0 ave 119016 max 119016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119016 Ave neighs/atom = 59.508000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.77976368778, Press = 2.50204634095525 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -10432.352 -10432.352 -10516.155 -10516.155 324.32417 324.32417 28069.001 28069.001 -725.23084 -725.23084 28000 -10436.121 -10436.121 -10513.151 -10513.151 298.11425 298.11425 28113.983 28113.983 -3182.4426 -3182.4426 Loop time of 32.3722 on 1 procs for 1000 steps with 2000 atoms Performance: 2.669 ns/day, 8.992 hours/ns, 30.891 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.212 | 32.212 | 32.212 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.06 Output | 2.36e-05 | 2.36e-05 | 2.36e-05 | 0.0 | 0.00 Modify | 0.10867 | 0.10867 | 0.10867 | 0.0 | 0.34 Other | | 0.03064 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3148.00 ave 3148 max 3148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118916.0 ave 118916 max 118916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118916 Ave neighs/atom = 59.458000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.73705276984, Press = 1.85954222917141 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -10436.121 -10436.121 -10513.151 -10513.151 298.11425 298.11425 28113.983 28113.983 -3182.4426 -3182.4426 29000 -10430.555 -10430.555 -10513.446 -10513.446 320.79669 320.79669 28113.899 28113.899 -2898.2656 -2898.2656 Loop time of 33.2623 on 1 procs for 1000 steps with 2000 atoms Performance: 2.598 ns/day, 9.240 hours/ns, 30.064 timesteps/s 65.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.987 | 32.987 | 32.987 | 0.0 | 99.17 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079665 | 0.079665 | 0.079665 | 0.0 | 0.24 Output | 3.15e-05 | 3.15e-05 | 3.15e-05 | 0.0 | 0.00 Modify | 0.18517 | 0.18517 | 0.18517 | 0.0 | 0.56 Other | | 0.01066 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132.00 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118912.0 ave 118912 max 118912 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118912 Ave neighs/atom = 59.456000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.827653600905, Press = -0.668635081614178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -10430.555 -10430.555 -10513.446 -10513.446 320.79669 320.79669 28113.899 28113.899 -2898.2656 -2898.2656 30000 -10434.646 -10434.646 -10516.713 -10516.713 317.60711 317.60711 28072.485 28072.485 -993.67614 -993.67614 Loop time of 33.4577 on 1 procs for 1000 steps with 2000 atoms Performance: 2.582 ns/day, 9.294 hours/ns, 29.889 timesteps/s 64.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.275 | 33.275 | 33.275 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0222 | 0.0222 | 0.0222 | 0.0 | 0.07 Output | 2.91e-05 | 2.91e-05 | 2.91e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.39 Other | | 0.03067 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3135.00 ave 3135 max 3135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118866.0 ave 118866 max 118866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118866 Ave neighs/atom = 59.433000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.882138313254, Press = -1.24668555839588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -10434.646 -10434.646 -10516.713 -10516.713 317.60711 317.60711 28072.485 28072.485 -993.67614 -993.67614 31000 -10431.986 -10431.986 -10514.048 -10514.048 317.58968 317.58968 28056.023 28056.023 144.9133 144.9133 Loop time of 32.5057 on 1 procs for 1000 steps with 2000 atoms Performance: 2.658 ns/day, 9.029 hours/ns, 30.764 timesteps/s 67.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.277 | 32.277 | 32.277 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02105 | 0.02105 | 0.02105 | 0.0 | 0.06 Output | 3.19e-05 | 3.19e-05 | 3.19e-05 | 0.0 | 0.00 Modify | 0.19749 | 0.19749 | 0.19749 | 0.0 | 0.61 Other | | 0.01059 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3141.00 ave 3141 max 3141 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118944.0 ave 118944 max 118944 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118944 Ave neighs/atom = 59.472000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.022646831516, Press = -1.22258163330852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -10431.986 -10431.986 -10514.048 -10514.048 317.58968 317.58968 28056.023 28056.023 144.9133 144.9133 32000 -10433.526 -10433.526 -10514.116 -10514.116 311.8891 311.8891 28032.346 28032.346 1434.6308 1434.6308 Loop time of 31.8179 on 1 procs for 1000 steps with 2000 atoms Performance: 2.715 ns/day, 8.838 hours/ns, 31.429 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.623 | 31.623 | 31.623 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020782 | 0.020782 | 0.020782 | 0.0 | 0.07 Output | 3.31e-05 | 3.31e-05 | 3.31e-05 | 0.0 | 0.00 Modify | 0.1632 | 0.1632 | 0.1632 | 0.0 | 0.51 Other | | 0.01086 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3104.00 ave 3104 max 3104 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119012.0 ave 119012 max 119012 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119012 Ave neighs/atom = 59.506000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.035404290661, Press = -0.315234597841035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -10433.526 -10433.526 -10514.116 -10514.116 311.8891 311.8891 28032.346 28032.346 1434.6308 1434.6308 33000 -10431.35 -10431.35 -10511.999 -10511.999 312.11849 312.11849 27991.224 27991.224 3843.3094 3843.3094 Loop time of 31.2649 on 1 procs for 1000 steps with 2000 atoms Performance: 2.763 ns/day, 8.685 hours/ns, 31.985 timesteps/s 69.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.015 | 31.015 | 31.015 | 0.0 | 99.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04089 | 0.04089 | 0.04089 | 0.0 | 0.13 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.14846 | 0.14846 | 0.14846 | 0.0 | 0.47 Other | | 0.06075 | | | 0.19 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3160.00 ave 3160 max 3160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118988.0 ave 118988 max 118988 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118988 Ave neighs/atom = 59.494000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.137453523309, Press = 1.04514749594847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -10431.35 -10431.35 -10511.999 -10511.999 312.11849 312.11849 27991.224 27991.224 3843.3094 3843.3094 34000 -10434.854 -10434.854 -10514.399 -10514.399 307.84523 307.84523 28002.119 28002.119 2867.2287 2867.2287 Loop time of 31.7086 on 1 procs for 1000 steps with 2000 atoms Performance: 2.725 ns/day, 8.808 hours/ns, 31.537 timesteps/s 67.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.538 | 31.538 | 31.538 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.071307 | 0.071307 | 0.071307 | 0.0 | 0.22 Output | 3.17e-05 | 3.17e-05 | 3.17e-05 | 0.0 | 0.00 Modify | 0.088394 | 0.088394 | 0.088394 | 0.0 | 0.28 Other | | 0.01041 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3143.00 ave 3143 max 3143 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119130.0 ave 119130 max 119130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119130 Ave neighs/atom = 59.565000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.180139318374, Press = 3.60831422831876 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -10434.854 -10434.854 -10514.399 -10514.399 307.84523 307.84523 28002.119 28002.119 2867.2287 2867.2287 35000 -10437.254 -10437.254 -10516.522 -10516.522 306.77448 306.77448 28056.649 28056.649 -202.87315 -202.87315 Loop time of 32.2168 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.949 hours/ns, 31.040 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.046 | 32.046 | 32.046 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.030878 | 0.030878 | 0.030878 | 0.0 | 0.10 Output | 2.46e-05 | 2.46e-05 | 2.46e-05 | 0.0 | 0.00 Modify | 0.12911 | 0.12911 | 0.12911 | 0.0 | 0.40 Other | | 0.01054 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132.00 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119216.0 ave 119216 max 119216 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119216 Ave neighs/atom = 59.608000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.170264129212, Press = 2.22569768778142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -10437.254 -10437.254 -10516.522 -10516.522 306.77448 306.77448 28056.649 28056.649 -202.87315 -202.87315 36000 -10433.956 -10433.956 -10515.54 -10515.54 315.73793 315.73793 28078.907 28078.907 -1259.8802 -1259.8802 Loop time of 32.9522 on 1 procs for 1000 steps with 2000 atoms Performance: 2.622 ns/day, 9.153 hours/ns, 30.347 timesteps/s 65.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.811 | 32.811 | 32.811 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020755 | 0.020755 | 0.020755 | 0.0 | 0.06 Output | 3.12e-05 | 3.12e-05 | 3.12e-05 | 0.0 | 0.00 Modify | 0.11012 | 0.11012 | 0.11012 | 0.0 | 0.33 Other | | 0.01049 | | | 0.03 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3132.00 ave 3132 max 3132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 118980.0 ave 118980 max 118980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 118980 Ave neighs/atom = 59.490000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.076714163412, Press = 1.21576962563762 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 3.703 | 3.703 | 3.703 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -10433.956 -10433.956 -10515.54 -10515.54 315.73793 315.73793 28078.907 28078.907 -1259.8802 -1259.8802 37000 -10434.256 -10434.256 -10517.113 -10517.113 320.66638 320.66638 28082.209 28082.209 -1691.5838 -1691.5838 Loop time of 32.9256 on 1 procs for 1000 steps with 2000 atoms Performance: 2.624 ns/day, 9.146 hours/ns, 30.371 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.675 | 32.675 | 32.675 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.020666 | 0.020666 | 0.020666 | 0.0 | 0.06 Output | 2.48e-05 | 2.48e-05 | 2.48e-05 | 0.0 | 0.00 Modify | 0.19891 | 0.19891 | 0.19891 | 0.0 | 0.60 Other | | 0.03058 | | | 0.09 Nlocal: 2000.00 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 3098.00 ave 3098 max 3098 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 119020.0 ave 119020 max 119020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 119020 Ave neighs/atom = 59.510000 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 28056.8032846059 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0