# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.878154456615448*${_u_distance} variable latticeconst_converted equal 2.878154456615448*1 lattice bcc ${latticeconst_converted} lattice bcc 2.87815445661545 Lattice spacing in x,y,z = 2.87815 2.87815 2.87815 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.7815 28.7815 28.7815) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000312805 secs variable mass_converted equal 51.9961*${_u_mass} variable mass_converted equal 51.9961*1 kim_interactions Cr #=== BEGIN kim_interactions ================================== pair_style kim EAM_Dynamo_MendelevBorovikov_2020_FeNiCr__MO_922363340570_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 23841.9783966701 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*1*${_u_distance}) variable V0_metal equal 23841.9783966701/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23841.9783966701*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23841.9783966701 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 273.15*${_u_temperature} variable temp_converted equal 273.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_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 273.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 273.15 273.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "273.15 - 0.2" variable T_up equal "273.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 8 ghost atom cutoff = 8 binsize = 4, bins = 8 8 8 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8024.0943 -8024.0943 -8094.6738 -8094.6738 273.15 273.15 23841.978 23841.978 3161.9807 3161.9807 1000 -7946.1596 -7946.1596 -8015.9044 -8015.9044 269.91949 269.91949 24437.815 24437.815 -128.45853 -128.45853 Loop time of 12.2689 on 1 procs for 1000 steps with 2000 atoms Performance: 7.042 ns/day, 3.408 hours/ns, 81.507 timesteps/s 58.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.984 | 11.984 | 11.984 | 0.0 | 97.68 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082091 | 0.082091 | 0.082091 | 0.0 | 0.67 Output | 9.799e-05 | 9.799e-05 | 9.799e-05 | 0.0 | 0.00 Modify | 0.19057 | 0.19057 | 0.19057 | 0.0 | 1.55 Other | | 0.01214 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336000 ave 336000 max 336000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336000 Ave neighs/atom = 168 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7946.1596 -7946.1596 -8015.9044 -8015.9044 269.91949 269.91949 24437.815 24437.815 -128.45853 -128.45853 2000 -7947.9476 -7947.9476 -8019.935 -8019.935 278.59861 278.59861 24458.883 24458.883 -3867.1494 -3867.1494 Loop time of 13.3891 on 1 procs for 1000 steps with 2000 atoms Performance: 6.453 ns/day, 3.719 hours/ns, 74.688 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.146 | 13.146 | 13.146 | 0.0 | 98.19 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057793 | 0.057793 | 0.057793 | 0.0 | 0.43 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.1704 | 0.1704 | 0.1704 | 0.0 | 1.27 Other | | 0.01454 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336218 ave 336218 max 336218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336218 Ave neighs/atom = 168.109 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7947.9476 -7947.9476 -8019.935 -8019.935 278.59861 278.59861 24458.883 24458.883 -3867.1494 -3867.1494 3000 -7949.2217 -7949.2217 -8020.6844 -8020.6844 276.56791 276.56791 24423.036 24423.036 462.86992 462.86992 Loop time of 13.532 on 1 procs for 1000 steps with 2000 atoms Performance: 6.385 ns/day, 3.759 hours/ns, 73.899 timesteps/s 58.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.309 | 13.309 | 13.309 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052328 | 0.052328 | 0.052328 | 0.0 | 0.39 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.1532 | 0.1532 | 0.1532 | 0.0 | 1.13 Other | | 0.01787 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336164 ave 336164 max 336164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336164 Ave neighs/atom = 168.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7949.2217 -7949.2217 -8020.6844 -8020.6844 276.56791 276.56791 24423.036 24423.036 462.86992 462.86992 4000 -7946.2453 -7946.2453 -8017.4388 -8017.4388 275.52622 275.52622 24428.007 24428.007 874.42688 874.42688 Loop time of 12.0343 on 1 procs for 1000 steps with 2000 atoms Performance: 7.179 ns/day, 3.343 hours/ns, 83.096 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.786 | 11.786 | 11.786 | 0.0 | 97.94 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075759 | 0.075759 | 0.075759 | 0.0 | 0.63 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12723 | 0.12723 | 0.12723 | 0.0 | 1.06 Other | | 0.04499 | | | 0.37 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336272 ave 336272 max 336272 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336272 Ave neighs/atom = 168.136 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7946.2453 -7946.2453 -8017.4388 -8017.4388 275.52622 275.52622 24428.007 24428.007 874.42688 874.42688 5000 -7949.4219 -7949.4219 -8020.0026 -8020.0026 273.15465 273.15465 24430.107 24430.107 -798.91983 -798.91983 Loop time of 12.9124 on 1 procs for 1000 steps with 2000 atoms Performance: 6.691 ns/day, 3.587 hours/ns, 77.445 timesteps/s 57.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.694 | 12.694 | 12.694 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.073102 | 0.073102 | 0.073102 | 0.0 | 0.57 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13427 | 0.13427 | 0.13427 | 0.0 | 1.04 Other | | 0.01111 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336220 ave 336220 max 336220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336220 Ave neighs/atom = 168.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.535621555414, Press = 71.0915065401105 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7949.4219 -7949.4219 -8020.0026 -8020.0026 273.15465 273.15465 24430.107 24430.107 -798.91983 -798.91983 6000 -7945.702 -7945.702 -8018.0691 -8018.0691 280.06783 280.06783 24447.58 24447.58 -318.80319 -318.80319 Loop time of 12.577 on 1 procs for 1000 steps with 2000 atoms Performance: 6.870 ns/day, 3.494 hours/ns, 79.510 timesteps/s 58.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.381 | 12.381 | 12.381 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033335 | 0.033335 | 0.033335 | 0.0 | 0.27 Output | 2.718e-05 | 2.718e-05 | 2.718e-05 | 0.0 | 0.00 Modify | 0.15128 | 0.15128 | 0.15128 | 0.0 | 1.20 Other | | 0.01092 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336202 ave 336202 max 336202 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336202 Ave neighs/atom = 168.101 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.652543807864, Press = 46.2892995909658 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7945.702 -7945.702 -8018.0691 -8018.0691 280.06783 280.06783 24447.58 24447.58 -318.80319 -318.80319 7000 -7949.5677 -7949.5677 -8017.7269 -8017.7269 263.78319 263.78319 24446.59 24446.59 -565.36138 -565.36138 Loop time of 11.1957 on 1 procs for 1000 steps with 2000 atoms Performance: 7.717 ns/day, 3.110 hours/ns, 89.320 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.012 | 11.012 | 11.012 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033525 | 0.033525 | 0.033525 | 0.0 | 0.30 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.13937 | 0.13937 | 0.13937 | 0.0 | 1.24 Other | | 0.01099 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336248 ave 336248 max 336248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336248 Ave neighs/atom = 168.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.868408986149, Press = 9.63186157515354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7949.5677 -7949.5677 -8017.7269 -8017.7269 263.78319 263.78319 24446.59 24446.59 -565.36138 -565.36138 8000 -7946.7792 -7946.7792 -8017.392 -8017.392 273.27883 273.27883 24404.759 24404.759 2882.6538 2882.6538 Loop time of 12.2307 on 1 procs for 1000 steps with 2000 atoms Performance: 7.064 ns/day, 3.397 hours/ns, 81.761 timesteps/s 60.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.032 | 12.032 | 12.032 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046963 | 0.046963 | 0.046963 | 0.0 | 0.38 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.14023 | 0.14023 | 0.14023 | 0.0 | 1.15 Other | | 0.01113 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336256 ave 336256 max 336256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336256 Ave neighs/atom = 168.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.574828181946, Press = -0.634032322639226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7946.7792 -7946.7792 -8017.392 -8017.392 273.27883 273.27883 24404.759 24404.759 2882.6538 2882.6538 9000 -7949.4261 -7949.4261 -8018.9749 -8018.9749 269.16114 269.16114 24454.313 24454.313 -1785.4692 -1785.4692 Loop time of 11.7649 on 1 procs for 1000 steps with 2000 atoms Performance: 7.344 ns/day, 3.268 hours/ns, 84.998 timesteps/s 62.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.56 | 11.56 | 11.56 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054702 | 0.054702 | 0.054702 | 0.0 | 0.46 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.12767 | 0.12767 | 0.12767 | 0.0 | 1.09 Other | | 0.02302 | | | 0.20 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336248 ave 336248 max 336248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336248 Ave neighs/atom = 168.124 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.285410520755, Press = 8.40155437644385 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7949.4261 -7949.4261 -8018.9749 -8018.9749 269.16114 269.16114 24454.313 24454.313 -1785.4692 -1785.4692 10000 -7948.7775 -7948.7775 -8018.4086 -8018.4086 269.47979 269.47979 24404.679 24404.679 2535.3458 2535.3458 Loop time of 12.9943 on 1 procs for 1000 steps with 2000 atoms Performance: 6.649 ns/day, 3.610 hours/ns, 76.957 timesteps/s 56.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.813 | 12.813 | 12.813 | 0.0 | 98.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046775 | 0.046775 | 0.046775 | 0.0 | 0.36 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12335 | 0.12335 | 0.12335 | 0.0 | 0.95 Other | | 0.01096 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336210 ave 336210 max 336210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336210 Ave neighs/atom = 168.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.400833356418, Press = 17.7563976835726 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7948.7775 -7948.7775 -8018.4086 -8018.4086 269.47979 269.47979 24404.679 24404.679 2535.3458 2535.3458 11000 -7948.7764 -7948.7764 -8018.2642 -8018.2642 268.92513 268.92513 24420.38 24420.38 1290.0959 1290.0959 Loop time of 11.2413 on 1 procs for 1000 steps with 2000 atoms Performance: 7.686 ns/day, 3.123 hours/ns, 88.958 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.022 | 11.022 | 11.022 | 0.0 | 98.05 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051893 | 0.051893 | 0.051893 | 0.0 | 0.46 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.15625 | 0.15625 | 0.15625 | 0.0 | 1.39 Other | | 0.01101 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336244 ave 336244 max 336244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336244 Ave neighs/atom = 168.122 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.207823003425, Press = 10.3644589577985 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7948.7764 -7948.7764 -8018.2642 -8018.2642 268.92513 268.92513 24420.38 24420.38 1290.0959 1290.0959 12000 -7942.2775 -7942.2775 -8014.3422 -8014.3422 278.89801 278.89801 24455.959 24455.959 634.56912 634.56912 Loop time of 12.0006 on 1 procs for 1000 steps with 2000 atoms Performance: 7.200 ns/day, 3.334 hours/ns, 83.329 timesteps/s 61.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.816 | 11.816 | 11.816 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046814 | 0.046814 | 0.046814 | 0.0 | 0.39 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12634 | 0.12634 | 0.12634 | 0.0 | 1.05 Other | | 0.01098 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336256 ave 336256 max 336256 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336256 Ave neighs/atom = 168.128 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.715181574436, Press = 5.21262369208855 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7942.2775 -7942.2775 -8014.3422 -8014.3422 278.89801 278.89801 24455.959 24455.959 634.56912 634.56912 13000 -7947.7266 -7947.7266 -8017.6667 -8017.6667 270.67529 270.67529 24438.119 24438.119 -428.63623 -428.63623 Loop time of 13.9644 on 1 procs for 1000 steps with 2000 atoms Performance: 6.187 ns/day, 3.879 hours/ns, 71.611 timesteps/s 52.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.691 | 13.691 | 13.691 | 0.0 | 98.04 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057026 | 0.057026 | 0.057026 | 0.0 | 0.41 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.18028 | 0.18028 | 0.18028 | 0.0 | 1.29 Other | | 0.03622 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336250 ave 336250 max 336250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336250 Ave neighs/atom = 168.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.835823152367, Press = 6.94423218597354 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7947.7266 -7947.7266 -8017.6667 -8017.6667 270.67529 270.67529 24438.119 24438.119 -428.63623 -428.63623 14000 -7949.3437 -7949.3437 -8018.1591 -8018.1591 266.32265 266.32265 24449.611 24449.611 -1100.4939 -1100.4939 Loop time of 13.2033 on 1 procs for 1000 steps with 2000 atoms Performance: 6.544 ns/day, 3.668 hours/ns, 75.739 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.978 | 12.978 | 12.978 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046971 | 0.046971 | 0.046971 | 0.0 | 0.36 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15412 | 0.15412 | 0.15412 | 0.0 | 1.17 Other | | 0.02422 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336212 ave 336212 max 336212 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336212 Ave neighs/atom = 168.106 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.916691068105, Press = 8.24527301458373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7949.3437 -7949.3437 -8018.1591 -8018.1591 266.32265 266.32265 24449.611 24449.611 -1100.4939 -1100.4939 15000 -7949.2766 -7949.2766 -8019.9871 -8019.9871 273.65713 273.65713 24434.948 24434.948 -765.69254 -765.69254 Loop time of 11.7725 on 1 procs for 1000 steps with 2000 atoms Performance: 7.339 ns/day, 3.270 hours/ns, 84.944 timesteps/s 62.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.56 | 11.56 | 11.56 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060057 | 0.060057 | 0.060057 | 0.0 | 0.51 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1411 | 0.1411 | 0.1411 | 0.0 | 1.20 Other | | 0.01127 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336250 ave 336250 max 336250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336250 Ave neighs/atom = 168.125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.893906826677, Press = 2.91637130139665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7949.2766 -7949.2766 -8019.9871 -8019.9871 273.65713 273.65713 24434.948 24434.948 -765.69254 -765.69254 16000 -7947.6589 -7947.6589 -8017.3256 -8017.3256 269.61703 269.61703 24454.037 24454.037 -493.25604 -493.25604 Loop time of 13.5117 on 1 procs for 1000 steps with 2000 atoms Performance: 6.394 ns/day, 3.753 hours/ns, 74.010 timesteps/s 54.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.272 | 13.272 | 13.272 | 0.0 | 98.23 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074893 | 0.074893 | 0.074893 | 0.0 | 0.55 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14031 | 0.14031 | 0.14031 | 0.0 | 1.04 Other | | 0.02405 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336210 ave 336210 max 336210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336210 Ave neighs/atom = 168.105 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.991386457876, Press = 3.18650191726944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7947.6589 -7947.6589 -8017.3256 -8017.3256 269.61703 269.61703 24454.037 24454.037 -493.25604 -493.25604 17000 -7949.1038 -7949.1038 -8019.127 -8019.127 270.99679 270.99679 24458.208 24458.208 -1423.0858 -1423.0858 Loop time of 12.7568 on 1 procs for 1000 steps with 2000 atoms Performance: 6.773 ns/day, 3.544 hours/ns, 78.390 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.5 | 12.5 | 12.5 | 0.0 | 97.98 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060457 | 0.060457 | 0.060457 | 0.0 | 0.47 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.18561 | 0.18561 | 0.18561 | 0.0 | 1.46 Other | | 0.01096 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336258 ave 336258 max 336258 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336258 Ave neighs/atom = 168.129 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.993884641768, Press = 3.28142680224333 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7949.1038 -7949.1038 -8019.127 -8019.127 270.99679 270.99679 24458.208 24458.208 -1423.0858 -1423.0858 18000 -7945.3235 -7945.3235 -8018.1599 -8018.1599 281.8842 281.8842 24442.86 24442.86 -111.28052 -111.28052 Loop time of 10.767 on 1 procs for 1000 steps with 2000 atoms Performance: 8.025 ns/day, 2.991 hours/ns, 92.877 timesteps/s 67.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.569 | 10.569 | 10.569 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06717 | 0.06717 | 0.06717 | 0.0 | 0.62 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1198 | 0.1198 | 0.1198 | 0.0 | 1.11 Other | | 0.01092 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336234 ave 336234 max 336234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336234 Ave neighs/atom = 168.117 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.847341204363, Press = 5.34865441593247 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7945.3235 -7945.3235 -8018.1599 -8018.1599 281.8842 281.8842 24442.86 24442.86 -111.28052 -111.28052 19000 -7949.464 -7949.464 -8020.2175 -8020.2175 273.82344 273.82344 24406.195 24406.195 1666.9937 1666.9937 Loop time of 12.892 on 1 procs for 1000 steps with 2000 atoms Performance: 6.702 ns/day, 3.581 hours/ns, 77.567 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.703 | 12.703 | 12.703 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046672 | 0.046672 | 0.046672 | 0.0 | 0.36 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12656 | 0.12656 | 0.12656 | 0.0 | 0.98 Other | | 0.0161 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336276 ave 336276 max 336276 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336276 Ave neighs/atom = 168.138 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 272.88540442757, Press = -0.189095767812544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7949.464 -7949.464 -8020.2175 -8020.2175 273.82344 273.82344 24406.195 24406.195 1666.9937 1666.9937 20000 -7942.5344 -7942.5344 -8017.4642 -8017.4642 289.98613 289.98613 24437.894 24437.894 -163.78685 -163.78685 Loop time of 12.6381 on 1 procs for 1000 steps with 2000 atoms Performance: 6.836 ns/day, 3.511 hours/ns, 79.126 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.348 | 12.348 | 12.348 | 0.0 | 97.70 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059443 | 0.059443 | 0.059443 | 0.0 | 0.47 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.20697 | 0.20697 | 0.20697 | 0.0 | 1.64 Other | | 0.02402 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336252 ave 336252 max 336252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336252 Ave neighs/atom = 168.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.013742878555, Press = 7.31395462553518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7942.5344 -7942.5344 -8017.4642 -8017.4642 289.98613 289.98613 24437.894 24437.894 -163.78685 -163.78685 21000 -7949.0472 -7949.0472 -8019.679 -8019.679 273.35234 273.35234 24425.39 24425.39 418.85207 418.85207 Loop time of 9.98077 on 1 procs for 1000 steps with 2000 atoms Performance: 8.657 ns/day, 2.772 hours/ns, 100.193 timesteps/s 73.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.7631 | 9.7631 | 9.7631 | 0.0 | 97.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.056595 | 0.056595 | 0.056595 | 0.0 | 0.57 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15003 | 0.15003 | 0.15003 | 0.0 | 1.50 Other | | 0.01102 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336210 ave 336210 max 336210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336210 Ave neighs/atom = 168.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.097503135491, Press = 4.06725853176269 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7949.0472 -7949.0472 -8019.679 -8019.679 273.35234 273.35234 24425.39 24425.39 418.85207 418.85207 22000 -7952.042 -7952.042 -8020.1847 -8020.1847 263.71932 263.71932 24424.924 24424.924 -744.21737 -744.21737 Loop time of 9.59107 on 1 procs for 1000 steps with 2000 atoms Performance: 9.008 ns/day, 2.664 hours/ns, 104.264 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.4056 | 9.4056 | 9.4056 | 0.0 | 98.07 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037812 | 0.037812 | 0.037812 | 0.0 | 0.39 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13681 | 0.13681 | 0.13681 | 0.0 | 1.43 Other | | 0.0108 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336230 ave 336230 max 336230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336230 Ave neighs/atom = 168.115 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.069651596937, Press = 3.58350811040713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7952.042 -7952.042 -8020.1847 -8020.1847 263.71932 263.71932 24424.924 24424.924 -744.21737 -744.21737 23000 -7946.768 -7946.768 -8018.3939 -8018.3939 277.1995 277.1995 24420.555 24420.555 1453.6338 1453.6338 Loop time of 13.2985 on 1 procs for 1000 steps with 2000 atoms Performance: 6.497 ns/day, 3.694 hours/ns, 75.197 timesteps/s 55.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.067 | 13.067 | 13.067 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079722 | 0.079722 | 0.079722 | 0.0 | 0.60 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13768 | 0.13768 | 0.13768 | 0.0 | 1.04 Other | | 0.01361 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336178 ave 336178 max 336178 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336178 Ave neighs/atom = 168.089 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.008519191346, Press = 4.17613244317551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7946.768 -7946.768 -8018.3939 -8018.3939 277.1995 277.1995 24420.555 24420.555 1453.6338 1453.6338 24000 -7950.051 -7950.051 -8020.4758 -8020.4758 272.55147 272.55147 24425.212 24425.212 -294.93966 -294.93966 Loop time of 13.1565 on 1 procs for 1000 steps with 2000 atoms Performance: 6.567 ns/day, 3.655 hours/ns, 76.008 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.892 | 12.892 | 12.892 | 0.0 | 97.99 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05356 | 0.05356 | 0.05356 | 0.0 | 0.41 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18683 | 0.18683 | 0.18683 | 0.0 | 1.42 Other | | 0.02407 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336210 ave 336210 max 336210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336210 Ave neighs/atom = 168.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.047834169494, Press = 2.9055377748562 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7950.051 -7950.051 -8020.4758 -8020.4758 272.55147 272.55147 24425.212 24425.212 -294.93966 -294.93966 25000 -7947.9828 -7947.9828 -8019.266 -8019.266 275.87319 275.87319 24434.34 24434.34 -1468.2058 -1468.2058 Loop time of 11.8776 on 1 procs for 1000 steps with 2000 atoms Performance: 7.274 ns/day, 3.299 hours/ns, 84.192 timesteps/s 60.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.677 | 11.677 | 11.677 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033541 | 0.033541 | 0.033541 | 0.0 | 0.28 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15572 | 0.15572 | 0.15572 | 0.0 | 1.31 Other | | 0.01097 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336222 ave 336222 max 336222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336222 Ave neighs/atom = 168.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.024859700587, Press = -0.668156294468923 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7947.9828 -7947.9828 -8019.266 -8019.266 275.87319 275.87319 24434.34 24434.34 -1468.2058 -1468.2058 26000 -7950.1645 -7950.1645 -8020.545 -8020.545 272.3797 272.3797 24430.769 24430.769 -1057.9412 -1057.9412 Loop time of 12.2751 on 1 procs for 1000 steps with 2000 atoms Performance: 7.039 ns/day, 3.410 hours/ns, 81.466 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.063 | 12.063 | 12.063 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074081 | 0.074081 | 0.074081 | 0.0 | 0.60 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.11452 | 0.11452 | 0.11452 | 0.0 | 0.93 Other | | 0.02392 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336222 ave 336222 max 336222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336222 Ave neighs/atom = 168.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.04793910451, Press = 3.338086619551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7950.1645 -7950.1645 -8020.545 -8020.545 272.3797 272.3797 24430.769 24430.769 -1057.9412 -1057.9412 27000 -7947.3395 -7947.3395 -8018.1822 -8018.1822 274.16857 274.16857 24423.597 24423.597 628.7332 628.7332 Loop time of 11.4548 on 1 procs for 1000 steps with 2000 atoms Performance: 7.543 ns/day, 3.182 hours/ns, 87.300 timesteps/s 64.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.294 | 11.294 | 11.294 | 0.0 | 98.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040044 | 0.040044 | 0.040044 | 0.0 | 0.35 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.10679 | 0.10679 | 0.10679 | 0.0 | 0.93 Other | | 0.01354 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336218 ave 336218 max 336218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336218 Ave neighs/atom = 168.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.101381341117, Press = -0.707828614402096 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7947.3395 -7947.3395 -8018.1822 -8018.1822 274.16857 274.16857 24423.597 24423.597 628.7332 628.7332 28000 -7948.7493 -7948.7493 -8019.4432 -8019.4432 273.59261 273.59261 24415.415 24415.415 932.84486 932.84486 Loop time of 11.9457 on 1 procs for 1000 steps with 2000 atoms Performance: 7.233 ns/day, 3.318 hours/ns, 83.712 timesteps/s 61.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.736 | 11.736 | 11.736 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054157 | 0.054157 | 0.054157 | 0.0 | 0.45 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12709 | 0.12709 | 0.12709 | 0.0 | 1.06 Other | | 0.02868 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336198 ave 336198 max 336198 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336198 Ave neighs/atom = 168.099 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.176419413739, Press = 2.27755262720232 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7948.7493 -7948.7493 -8019.4432 -8019.4432 273.59261 273.59261 24415.415 24415.415 932.84486 932.84486 29000 -7943.2782 -7943.2782 -8014.997 -8014.997 277.55914 277.55914 24481.092 24481.092 -1994.4367 -1994.4367 Loop time of 10.891 on 1 procs for 1000 steps with 2000 atoms Performance: 7.933 ns/day, 3.025 hours/ns, 91.819 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.677 | 10.677 | 10.677 | 0.0 | 98.03 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033717 | 0.033717 | 0.033717 | 0.0 | 0.31 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.16957 | 0.16957 | 0.16957 | 0.0 | 1.56 Other | | 0.01094 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336252 ave 336252 max 336252 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336252 Ave neighs/atom = 168.126 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.245986060488, Press = 3.2515624923625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7943.2782 -7943.2782 -8014.997 -8014.997 277.55914 277.55914 24481.092 24481.092 -1994.4367 -1994.4367 30000 -7947.8466 -7947.8466 -8019.3247 -8019.3247 276.62775 276.62775 24429.416 24429.416 -723.36776 -723.36776 Loop time of 9.80428 on 1 procs for 1000 steps with 2000 atoms Performance: 8.812 ns/day, 2.723 hours/ns, 101.996 timesteps/s 74.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.6336 | 9.6336 | 9.6336 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033634 | 0.033634 | 0.033634 | 0.0 | 0.34 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12605 | 0.12605 | 0.12605 | 0.0 | 1.29 Other | | 0.01098 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336238 ave 336238 max 336238 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336238 Ave neighs/atom = 168.119 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.281034819537, Press = -1.60841547167394 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7947.8466 -7947.8466 -8019.3247 -8019.3247 276.62775 276.62775 24429.416 24429.416 -723.36776 -723.36776 31000 -7949.7335 -7949.7335 -8020.5823 -8020.5823 274.19231 274.19231 24411.338 24411.338 -31.756148 -31.756148 Loop time of 11.8328 on 1 procs for 1000 steps with 2000 atoms Performance: 7.302 ns/day, 3.287 hours/ns, 84.511 timesteps/s 60.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.659 | 11.659 | 11.659 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033068 | 0.033068 | 0.033068 | 0.0 | 0.28 Output | 2.6941e-05 | 2.6941e-05 | 2.6941e-05 | 0.0 | 0.00 Modify | 0.098817 | 0.098817 | 0.098817 | 0.0 | 0.84 Other | | 0.04199 | | | 0.35 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336222 ave 336222 max 336222 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336222 Ave neighs/atom = 168.111 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.253829066983, Press = 1.4870834780353 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7949.7335 -7949.7335 -8020.5823 -8020.5823 274.19231 274.19231 24411.338 24411.338 -31.756148 -31.756148 32000 -7945.9291 -7945.9291 -8017.7788 -8017.7788 278.06593 278.06593 24463.61 24463.61 -2527.9545 -2527.9545 Loop time of 11.1948 on 1 procs for 1000 steps with 2000 atoms Performance: 7.718 ns/day, 3.110 hours/ns, 89.328 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.024 | 11.024 | 11.024 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046706 | 0.046706 | 0.046706 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11326 | 0.11326 | 0.11326 | 0.0 | 1.01 Other | | 0.01099 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336242 ave 336242 max 336242 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336242 Ave neighs/atom = 168.121 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.18406213361, Press = 2.61063616613233 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7945.9291 -7945.9291 -8017.7788 -8017.7788 278.06593 278.06593 24463.61 24463.61 -2527.9545 -2527.9545 33000 -7949.6693 -7949.6693 -8018.1585 -8018.1585 265.06007 265.06007 24496.318 24496.318 -5212.1253 -5212.1253 Loop time of 10.0663 on 1 procs for 1000 steps with 2000 atoms Performance: 8.583 ns/day, 2.796 hours/ns, 99.341 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9121 | 9.9121 | 9.9121 | 0.0 | 98.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03338 | 0.03338 | 0.03338 | 0.0 | 0.33 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.10983 | 0.10983 | 0.10983 | 0.0 | 1.09 Other | | 0.01095 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336214 ave 336214 max 336214 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336214 Ave neighs/atom = 168.107 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.258698651859, Press = -1.06874578664843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7949.6693 -7949.6693 -8018.1585 -8018.1585 265.06007 265.06007 24496.318 24496.318 -5212.1253 -5212.1253 34000 -7946.1305 -7946.1305 -8017.0671 -8017.0671 274.53196 274.53196 24452.796 24452.796 -252.3958 -252.3958 Loop time of 11.438 on 1 procs for 1000 steps with 2000 atoms Performance: 7.554 ns/day, 3.177 hours/ns, 87.428 timesteps/s 62.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.23 | 11.23 | 11.23 | 0.0 | 98.18 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046493 | 0.046493 | 0.046493 | 0.0 | 0.41 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.15082 | 0.15082 | 0.15082 | 0.0 | 1.32 Other | | 0.01085 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336158 ave 336158 max 336158 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336158 Ave neighs/atom = 168.079 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.28255720769, Press = -0.656281589909586 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7946.1305 -7946.1305 -8017.0671 -8017.0671 274.53196 274.53196 24452.796 24452.796 -252.3958 -252.3958 35000 -7948.3187 -7948.3187 -8017.7835 -8017.7835 268.83597 268.83597 24472.577 24472.577 -2996.4495 -2996.4495 Loop time of 11.8214 on 1 procs for 1000 steps with 2000 atoms Performance: 7.309 ns/day, 3.284 hours/ns, 84.592 timesteps/s 62.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.569 | 11.569 | 11.569 | 0.0 | 97.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098706 | 0.098706 | 0.098706 | 0.0 | 0.83 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.13655 | 0.13655 | 0.13655 | 0.0 | 1.16 Other | | 0.01723 | | | 0.15 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336248 ave 336248 max 336248 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336248 Ave neighs/atom = 168.124 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.292010010791, Press = -0.4736899535477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7948.3187 -7948.3187 -8017.7835 -8017.7835 268.83597 268.83597 24472.577 24472.577 -2996.4495 -2996.4495 36000 -7946.7212 -7946.7212 -8017.1686 -8017.1686 272.63875 272.63875 24411.07 24411.07 2436.1565 2436.1565 Loop time of 10.5424 on 1 procs for 1000 steps with 2000 atoms Performance: 8.195 ns/day, 2.928 hours/ns, 94.855 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.353 | 10.353 | 10.353 | 0.0 | 98.20 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033607 | 0.033607 | 0.033607 | 0.0 | 0.32 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14456 | 0.14456 | 0.14456 | 0.0 | 1.37 Other | | 0.01127 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336200 ave 336200 max 336200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336200 Ave neighs/atom = 168.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.385653304921, Press = 0.95259002420447 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7946.7212 -7946.7212 -8017.1686 -8017.1686 272.63875 272.63875 24411.07 24411.07 2436.1565 2436.1565 37000 -7947.6783 -7947.6783 -8019.1751 -8019.1751 276.69967 276.69967 24437.002 24437.002 -880.9934 -880.9934 Loop time of 9.67235 on 1 procs for 1000 steps with 2000 atoms Performance: 8.933 ns/day, 2.687 hours/ns, 103.388 timesteps/s 74.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.5025 | 9.5025 | 9.5025 | 0.0 | 98.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033324 | 0.033324 | 0.033324 | 0.0 | 0.34 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12556 | 0.12556 | 0.12556 | 0.0 | 1.30 Other | | 0.01092 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336270 ave 336270 max 336270 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336270 Ave neighs/atom = 168.135 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396325467697, Press = -1.0443800466914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7947.6783 -7947.6783 -8019.1751 -8019.1751 276.69967 276.69967 24437.002 24437.002 -880.9934 -880.9934 38000 -7945.6972 -7945.6972 -8018.4199 -8018.4199 281.44434 281.44434 24447.31 24447.31 -784.34958 -784.34958 Loop time of 10.723 on 1 procs for 1000 steps with 2000 atoms Performance: 8.057 ns/day, 2.979 hours/ns, 93.258 timesteps/s 68.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.509 | 10.509 | 10.509 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033325 | 0.033325 | 0.033325 | 0.0 | 0.31 Output | 2.5034e-05 | 2.5034e-05 | 2.5034e-05 | 0.0 | 0.00 Modify | 0.16921 | 0.16921 | 0.16921 | 0.0 | 1.58 Other | | 0.01096 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336200 ave 336200 max 336200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336200 Ave neighs/atom = 168.1 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.477067788225, Press = 0.274312910299533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7945.6972 -7945.6972 -8018.4199 -8018.4199 281.44434 281.44434 24447.31 24447.31 -784.34958 -784.34958 39000 -7947.0214 -7947.0214 -8018.2594 -8018.2594 275.69812 275.69812 24431.439 24431.439 369.9453 369.9453 Loop time of 12.6665 on 1 procs for 1000 steps with 2000 atoms Performance: 6.821 ns/day, 3.518 hours/ns, 78.949 timesteps/s 57.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.447 | 12.447 | 12.447 | 0.0 | 98.26 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 0.30 Output | 2.408e-05 | 2.408e-05 | 2.408e-05 | 0.0 | 0.00 Modify | 0.15765 | 0.15765 | 0.15765 | 0.0 | 1.24 Other | | 0.02401 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336210 ave 336210 max 336210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336210 Ave neighs/atom = 168.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.438662957353, Press = 0.579504877875958 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7947.0214 -7947.0214 -8018.2594 -8018.2594 275.69812 275.69812 24431.439 24431.439 369.9453 369.9453 40000 -7946.8756 -7946.8756 -8017.0111 -8017.0111 271.43148 271.43148 24431.93 24431.93 1137.3732 1137.3732 Loop time of 10.5801 on 1 procs for 1000 steps with 2000 atoms Performance: 8.166 ns/day, 2.939 hours/ns, 94.517 timesteps/s 69.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.384 | 10.384 | 10.384 | 0.0 | 98.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.033392 | 0.033392 | 0.033392 | 0.0 | 0.32 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.15197 | 0.15197 | 0.15197 | 0.0 | 1.44 Other | | 0.01097 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336220 ave 336220 max 336220 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336220 Ave neighs/atom = 168.11 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.396877432646, Press = -0.19973224492515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7946.8756 -7946.8756 -8017.0111 -8017.0111 271.43148 271.43148 24431.93 24431.93 1137.3732 1137.3732 41000 -7951.6731 -7951.6731 -8018.957 -8018.957 260.39541 260.39541 24446.223 24446.223 -582.50889 -582.50889 Loop time of 10.157 on 1 procs for 1000 steps with 2000 atoms Performance: 8.506 ns/day, 2.821 hours/ns, 98.455 timesteps/s 72.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.9839 | 9.9839 | 9.9839 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046776 | 0.046776 | 0.046776 | 0.0 | 0.46 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11523 | 0.11523 | 0.11523 | 0.0 | 1.13 Other | | 0.01102 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336228 ave 336228 max 336228 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336228 Ave neighs/atom = 168.114 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.34147910755, Press = -0.934841847928789 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7951.6731 -7951.6731 -8018.957 -8018.957 260.39541 260.39541 24446.223 24446.223 -582.50889 -582.50889 42000 -7947.8243 -7947.8243 -8019.2514 -8019.2514 276.43022 276.43022 24395.437 24395.437 3096.4685 3096.4685 Loop time of 11.194 on 1 procs for 1000 steps with 2000 atoms Performance: 7.718 ns/day, 3.109 hours/ns, 89.334 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.959 | 10.959 | 10.959 | 0.0 | 97.90 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059045 | 0.059045 | 0.059045 | 0.0 | 0.53 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16539 | 0.16539 | 0.16539 | 0.0 | 1.48 Other | | 0.01078 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336218 ave 336218 max 336218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336218 Ave neighs/atom = 168.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.307254026168, Press = -1.37765094467253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7947.8243 -7947.8243 -8019.2514 -8019.2514 276.43022 276.43022 24395.437 24395.437 3096.4685 3096.4685 43000 -7949.1672 -7949.1672 -8019.1441 -8019.1441 270.81767 270.81767 24411.826 24411.826 2331.9318 2331.9318 Loop time of 11.577 on 1 procs for 1000 steps with 2000 atoms Performance: 7.463 ns/day, 3.216 hours/ns, 86.378 timesteps/s 63.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.315 | 11.315 | 11.315 | 0.0 | 97.73 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059649 | 0.059649 | 0.059649 | 0.0 | 0.52 Output | 0.013055 | 0.013055 | 0.013055 | 0.0 | 0.11 Modify | 0.16546 | 0.16546 | 0.16546 | 0.0 | 1.43 Other | | 0.0242 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336232 ave 336232 max 336232 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336232 Ave neighs/atom = 168.116 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.303849675673, Press = 0.571914439463245 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7949.1672 -7949.1672 -8019.1441 -8019.1441 270.81767 270.81767 24411.826 24411.826 2331.9318 2331.9318 44000 -7946.2381 -7946.2381 -8018.038 -8018.038 277.87287 277.87287 24448.724 24448.724 -1509.8304 -1509.8304 Loop time of 12.7125 on 1 procs for 1000 steps with 2000 atoms Performance: 6.796 ns/day, 3.531 hours/ns, 78.663 timesteps/s 57.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.493 | 12.493 | 12.493 | 0.0 | 98.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059121 | 0.059121 | 0.059121 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12969 | 0.12969 | 0.12969 | 0.0 | 1.02 Other | | 0.0308 | | | 0.24 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336210 ave 336210 max 336210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336210 Ave neighs/atom = 168.105 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.303579543016, Press = -0.697612347297708 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7946.2381 -7946.2381 -8018.038 -8018.038 277.87287 277.87287 24448.724 24448.724 -1509.8304 -1509.8304 45000 -7949.5092 -7949.5092 -8021.6967 -8021.6967 279.37308 279.37308 24405.941 24405.941 705.52948 705.52948 Loop time of 10.6925 on 1 procs for 1000 steps with 2000 atoms Performance: 8.080 ns/day, 2.970 hours/ns, 93.523 timesteps/s 69.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 10.48 | 10.48 | 10.48 | 0.0 | 98.01 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059772 | 0.059772 | 0.059772 | 0.0 | 0.56 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.14176 | 0.14176 | 0.14176 | 0.0 | 1.33 Other | | 0.01118 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336208 ave 336208 max 336208 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336208 Ave neighs/atom = 168.104 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.294934879167, Press = 1.30867266932535 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.577 | 4.577 | 4.577 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7949.5092 -7949.5092 -8021.6967 -8021.6967 279.37308 279.37308 24405.941 24405.941 705.52948 705.52948 46000 -7945.0281 -7945.0281 -8016.3168 -8016.3168 275.89474 275.89474 24462.362 24462.362 -1382.2426 -1382.2426 Loop time of 9.89578 on 1 procs for 1000 steps with 2000 atoms Performance: 8.731 ns/day, 2.749 hours/ns, 101.053 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 9.698 | 9.698 | 9.698 | 0.0 | 98.00 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046811 | 0.046811 | 0.046811 | 0.0 | 0.47 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.13998 | 0.13998 | 0.13998 | 0.0 | 1.41 Other | | 0.01092 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5471 ave 5471 max 5471 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 336200 ave 336200 max 336200 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 336200 Ave neighs/atom = 168.1 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T273.15.out" else "print 'not_converged' file output/vol_T273.15.out" print '${V}' file output/vol_T273.15.out 24434.3349082203 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0