# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 4.072935052216053*${_u_distance} variable latticeconst_converted equal 4.072935052216053*1 lattice fcc ${latticeconst_converted} lattice fcc 4.07293505221605 Lattice spacing in x,y,z = 4.0729351 4.0729351 4.0729351 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (40.729351 40.729351 40.729351) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 107.8682*${_u_mass} variable mass_converted equal 107.8682*1 kim_interactions Ag #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_KangSaLee_2009_ZrAgCu__MO_813575892799_000 pair_coeff * * Ag #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 107.8682 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 67565.1047480748 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*1*${_u_distance}) variable V0_metal equal 67565.1047480748/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 67565.1047480748*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 67565.1047480748 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 7 ghost atom cutoff = 7 binsize = 3.5, bins = 12 12 12 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 7 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -11258.806 -11258.806 -11400 -11400 273.15 273.15 67565.105 67565.105 2232.0959 2232.0959 1000 -11109.176 -11109.176 -11246.395 -11246.395 265.45855 265.45855 68742.552 68742.552 965.96585 965.96585 Loop time of 67.0011 on 1 procs for 1000 steps with 4000 atoms Performance: 1.290 ns/day, 18.611 hours/ns, 14.925 timesteps/s 71.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.693 | 66.693 | 66.693 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038298 | 0.038298 | 0.038298 | 0.0 | 0.06 Output | 5.11e-05 | 5.11e-05 | 5.11e-05 | 0.0 | 0.00 Modify | 0.25165 | 0.25165 | 0.25165 | 0.0 | 0.38 Other | | 0.01856 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 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: 312000.0 ave 312000 max 312000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 312000 Ave neighs/atom = 78.000000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -11109.176 -11109.176 -11246.395 -11246.395 265.45855 265.45855 68742.552 68742.552 965.96585 965.96585 2000 -11122.559 -11122.559 -11261.661 -11261.661 269.10265 269.10265 68613.269 68613.269 1399.1015 1399.1015 Loop time of 78.6645 on 1 procs for 1000 steps with 4000 atoms Performance: 1.098 ns/day, 21.851 hours/ns, 12.712 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.346 | 78.346 | 78.346 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058627 | 0.058627 | 0.058627 | 0.0 | 0.07 Output | 4.99e-05 | 4.99e-05 | 4.99e-05 | 0.0 | 0.00 Modify | 0.2404 | 0.2404 | 0.2404 | 0.0 | 0.31 Other | | 0.01914 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319002.0 ave 319002 max 319002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319002 Ave neighs/atom = 79.750500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -11122.559 -11122.559 -11261.661 -11261.661 269.10265 269.10265 68613.269 68613.269 1399.1015 1399.1015 3000 -11115.758 -11115.758 -11262.028 -11262.028 282.96874 282.96874 68697.665 68697.665 154.82924 154.82924 Loop time of 90.8457 on 1 procs for 1000 steps with 4000 atoms Performance: 0.951 ns/day, 25.235 hours/ns, 11.008 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.568 | 90.568 | 90.568 | 0.0 | 99.69 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061743 | 0.061743 | 0.061743 | 0.0 | 0.07 Output | 4.08e-05 | 4.08e-05 | 4.08e-05 | 0.0 | 0.00 Modify | 0.18661 | 0.18661 | 0.18661 | 0.0 | 0.21 Other | | 0.02917 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318880.0 ave 318880 max 318880 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318880 Ave neighs/atom = 79.720000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -11115.758 -11115.758 -11262.028 -11262.028 282.96874 282.96874 68697.665 68697.665 154.82924 154.82924 4000 -11116.993 -11116.993 -11259.089 -11259.089 274.8931 274.8931 68735.838 68735.838 -243.93511 -243.93511 Loop time of 79.0128 on 1 procs for 1000 steps with 4000 atoms Performance: 1.093 ns/day, 21.948 hours/ns, 12.656 timesteps/s 65.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.745 | 78.745 | 78.745 | 0.0 | 99.66 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05068 | 0.05068 | 0.05068 | 0.0 | 0.06 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.17836 | 0.17836 | 0.17836 | 0.0 | 0.23 Other | | 0.03888 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318588.0 ave 318588 max 318588 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318588 Ave neighs/atom = 79.647000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -11116.993 -11116.993 -11259.089 -11259.089 274.8931 274.8931 68735.838 68735.838 -243.93511 -243.93511 5000 -11120.796 -11120.796 -11259.673 -11259.673 268.6664 268.6664 68732.776 68732.776 -375.54712 -375.54712 Loop time of 87.3763 on 1 procs for 1000 steps with 4000 atoms Performance: 0.989 ns/day, 24.271 hours/ns, 11.445 timesteps/s 59.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.944 | 86.944 | 86.944 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078827 | 0.078827 | 0.078827 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.33481 | 0.33481 | 0.33481 | 0.0 | 0.38 Other | | 0.01905 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318666.0 ave 318666 max 318666 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318666 Ave neighs/atom = 79.666500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.079185468063, Press = 95.6534779312604 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -11120.796 -11120.796 -11259.673 -11259.673 268.6664 268.6664 68732.776 68732.776 -375.54712 -375.54712 6000 -11118.896 -11118.896 -11256.354 -11256.354 265.92224 265.92224 68799.72 68799.72 -1045.4796 -1045.4796 Loop time of 84.6861 on 1 procs for 1000 steps with 4000 atoms Performance: 1.020 ns/day, 23.524 hours/ns, 11.808 timesteps/s 61.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.237 | 84.237 | 84.237 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.069954 | 0.069954 | 0.069954 | 0.0 | 0.08 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.32052 | 0.32052 | 0.32052 | 0.0 | 0.38 Other | | 0.0589 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318718.0 ave 318718 max 318718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318718 Ave neighs/atom = 79.679500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.003657486404, Press = 19.912472369486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -11118.896 -11118.896 -11256.354 -11256.354 265.92224 265.92224 68799.72 68799.72 -1045.4796 -1045.4796 7000 -11119.793 -11119.793 -11257.783 -11257.783 266.95135 266.95135 68698.665 68698.665 310.81163 310.81163 Loop time of 81.0397 on 1 procs for 1000 steps with 4000 atoms Performance: 1.066 ns/day, 22.511 hours/ns, 12.340 timesteps/s 64.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.75 | 80.75 | 80.75 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058549 | 0.058549 | 0.058549 | 0.0 | 0.07 Output | 2.94e-05 | 2.94e-05 | 2.94e-05 | 0.0 | 0.00 Modify | 0.20462 | 0.20462 | 0.20462 | 0.0 | 0.25 Other | | 0.0268 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318600.0 ave 318600 max 318600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318600 Ave neighs/atom = 79.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 272.933664211396, Press = 0.241113672656456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -11119.793 -11119.793 -11257.783 -11257.783 266.95135 266.95135 68698.665 68698.665 310.81163 310.81163 8000 -11120.962 -11120.962 -11262.759 -11262.759 274.31502 274.31502 68661.904 68661.904 489.54196 489.54196 Loop time of 81.1825 on 1 procs for 1000 steps with 4000 atoms Performance: 1.064 ns/day, 22.551 hours/ns, 12.318 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.843 | 80.843 | 80.843 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058162 | 0.058162 | 0.058162 | 0.0 | 0.07 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.26325 | 0.26325 | 0.26325 | 0.0 | 0.32 Other | | 0.01852 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318860.0 ave 318860 max 318860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318860 Ave neighs/atom = 79.715000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.104878125956, Press = 3.32777579230945 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -11120.962 -11120.962 -11262.759 -11262.759 274.31502 274.31502 68661.904 68661.904 489.54196 489.54196 9000 -11117.92 -11117.92 -11258.217 -11258.217 271.41284 271.41284 68671.015 68671.015 781.64679 781.64679 Loop time of 90.44 on 1 procs for 1000 steps with 4000 atoms Performance: 0.955 ns/day, 25.122 hours/ns, 11.057 timesteps/s 57.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 90.02 | 90.02 | 90.02 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088658 | 0.088658 | 0.088658 | 0.0 | 0.10 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.29239 | 0.29239 | 0.29239 | 0.0 | 0.32 Other | | 0.03886 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318860.0 ave 318860 max 318860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318860 Ave neighs/atom = 79.715000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.296831963666, Press = 7.40553604657843 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -11117.92 -11117.92 -11258.217 -11258.217 271.41284 271.41284 68671.015 68671.015 781.64679 781.64679 10000 -11119.157 -11119.157 -11260.606 -11260.606 273.64323 273.64323 68610.988 68610.988 1573.5375 1573.5375 Loop time of 88.3838 on 1 procs for 1000 steps with 4000 atoms Performance: 0.978 ns/day, 24.551 hours/ns, 11.314 timesteps/s 58.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 88.024 | 88.024 | 88.024 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038501 | 0.038501 | 0.038501 | 0.0 | 0.04 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.28246 | 0.28246 | 0.28246 | 0.0 | 0.32 Other | | 0.03858 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318920.0 ave 318920 max 318920 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318920 Ave neighs/atom = 79.730000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.577478684584, Press = 4.39799258198812 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -11119.157 -11119.157 -11260.606 -11260.606 273.64323 273.64323 68610.988 68610.988 1573.5375 1573.5375 11000 -11118.307 -11118.307 -11263.184 -11263.184 280.27406 280.27406 68686.612 68686.612 155.00465 155.00465 Loop time of 86.0005 on 1 procs for 1000 steps with 4000 atoms Performance: 1.005 ns/day, 23.889 hours/ns, 11.628 timesteps/s 60.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.645 | 85.645 | 85.645 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058438 | 0.058438 | 0.058438 | 0.0 | 0.07 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.25216 | 0.25216 | 0.25216 | 0.0 | 0.29 Other | | 0.04445 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318890.0 ave 318890 max 318890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318890 Ave neighs/atom = 79.722500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.458206380168, Press = -0.771360622026427 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -11118.307 -11118.307 -11263.184 -11263.184 280.27406 280.27406 68686.612 68686.612 155.00465 155.00465 12000 -11119.042 -11119.042 -11260.067 -11260.067 272.82356 272.82356 68659.11 68659.11 839.76634 839.76634 Loop time of 86.7275 on 1 procs for 1000 steps with 4000 atoms Performance: 0.996 ns/day, 24.091 hours/ns, 11.530 timesteps/s 59.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.388 | 86.388 | 86.388 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058057 | 0.058057 | 0.058057 | 0.0 | 0.07 Output | 3.62e-05 | 3.62e-05 | 3.62e-05 | 0.0 | 0.00 Modify | 0.24286 | 0.24286 | 0.24286 | 0.0 | 0.28 Other | | 0.03859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318566.0 ave 318566 max 318566 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318566 Ave neighs/atom = 79.641500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.610621458678, Press = -0.317204393914501 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -11119.042 -11119.042 -11260.067 -11260.067 272.82356 272.82356 68659.11 68659.11 839.76634 839.76634 13000 -11121.475 -11121.475 -11261.339 -11261.339 270.57624 270.57624 68686.616 68686.616 261.94792 261.94792 Loop time of 87.438 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.288 hours/ns, 11.437 timesteps/s 59.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 87.081 | 87.081 | 87.081 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0383 | 0.0383 | 0.0383 | 0.0 | 0.04 Output | 4.15e-05 | 4.15e-05 | 4.15e-05 | 0.0 | 0.00 Modify | 0.27984 | 0.27984 | 0.27984 | 0.0 | 0.32 Other | | 0.03859 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318788.0 ave 318788 max 318788 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318788 Ave neighs/atom = 79.697000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.558221032842, Press = 2.41515178927449 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -11121.475 -11121.475 -11261.339 -11261.339 270.57624 270.57624 68686.616 68686.616 261.94792 261.94792 14000 -11115.543 -11115.543 -11258.95 -11258.95 277.43061 277.43061 68626.155 68626.155 1481.0117 1481.0117 Loop time of 91.8032 on 1 procs for 1000 steps with 4000 atoms Performance: 0.941 ns/day, 25.501 hours/ns, 10.893 timesteps/s 56.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.497 | 91.497 | 91.497 | 0.0 | 99.67 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038357 | 0.038357 | 0.038357 | 0.0 | 0.04 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.24825 | 0.24825 | 0.24825 | 0.0 | 0.27 Other | | 0.01989 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318800.0 ave 318800 max 318800 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318800 Ave neighs/atom = 79.700000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.510662953553, Press = 4.21948117251674 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -11115.543 -11115.543 -11258.95 -11258.95 277.43061 277.43061 68626.155 68626.155 1481.0117 1481.0117 15000 -11117.331 -11117.331 -11261.347 -11261.347 278.61 278.61 68626.951 68626.951 1250.0274 1250.0274 Loop time of 91.9363 on 1 procs for 1000 steps with 4000 atoms Performance: 0.940 ns/day, 25.538 hours/ns, 10.877 timesteps/s 56.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 91.53 | 91.53 | 91.53 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.098509 | 0.098509 | 0.098509 | 0.0 | 0.11 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.27674 | 0.27674 | 0.27674 | 0.0 | 0.30 Other | | 0.03114 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318812.0 ave 318812 max 318812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318812 Ave neighs/atom = 79.703000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.582350888534, Press = 0.821482095333986 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -11117.331 -11117.331 -11261.347 -11261.347 278.61 278.61 68626.951 68626.951 1250.0274 1250.0274 16000 -11118.648 -11118.648 -11255.518 -11255.518 264.78407 264.78407 68738.213 68738.213 66.617483 66.617483 Loop time of 82.4136 on 1 procs for 1000 steps with 4000 atoms Performance: 1.048 ns/day, 22.893 hours/ns, 12.134 timesteps/s 63.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.943 | 81.943 | 81.943 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058466 | 0.058466 | 0.058466 | 0.0 | 0.07 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.39378 | 0.39378 | 0.39378 | 0.0 | 0.48 Other | | 0.0186 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318826.0 ave 318826 max 318826 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318826 Ave neighs/atom = 79.706500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.644534348486, Press = 0.41017505682491 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -11118.648 -11118.648 -11255.518 -11255.518 264.78407 264.78407 68738.213 68738.213 66.617483 66.617483 17000 -11121.508 -11121.508 -11261.898 -11261.898 271.59373 271.59373 68673.516 68673.516 526.32836 526.32836 Loop time of 80.8722 on 1 procs for 1000 steps with 4000 atoms Performance: 1.068 ns/day, 22.465 hours/ns, 12.365 timesteps/s 64.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.453 | 80.453 | 80.453 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078135 | 0.078135 | 0.078135 | 0.0 | 0.10 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.3228 | 0.3228 | 0.3228 | 0.0 | 0.40 Other | | 0.01849 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318696.0 ave 318696 max 318696 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318696 Ave neighs/atom = 79.674000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.598503898214, Press = 1.92825309179033 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -11121.508 -11121.508 -11261.898 -11261.898 271.59373 271.59373 68673.516 68673.516 526.32836 526.32836 18000 -11117.821 -11117.821 -11259.695 -11259.695 274.46444 274.46444 68709.92 68709.92 162.04453 162.04453 Loop time of 80.0023 on 1 procs for 1000 steps with 4000 atoms Performance: 1.080 ns/day, 22.223 hours/ns, 12.500 timesteps/s 65.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.683 | 79.683 | 79.683 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052482 | 0.052482 | 0.052482 | 0.0 | 0.07 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.24299 | 0.24299 | 0.24299 | 0.0 | 0.30 Other | | 0.02425 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318638.0 ave 318638 max 318638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318638 Ave neighs/atom = 79.659500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.44553878022, Press = 1.5176033316704 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -11117.821 -11117.821 -11259.695 -11259.695 274.46444 274.46444 68709.92 68709.92 162.04453 162.04453 19000 -11118.155 -11118.155 -11260.884 -11260.884 276.11938 276.11938 68683.874 68683.874 469.4316 469.4316 Loop time of 87.423 on 1 procs for 1000 steps with 4000 atoms Performance: 0.988 ns/day, 24.284 hours/ns, 11.439 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 86.981 | 86.981 | 86.981 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078489 | 0.078489 | 0.078489 | 0.0 | 0.09 Output | 3.52e-05 | 3.52e-05 | 3.52e-05 | 0.0 | 0.00 Modify | 0.30565 | 0.30565 | 0.30565 | 0.0 | 0.35 Other | | 0.05781 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318756.0 ave 318756 max 318756 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318756 Ave neighs/atom = 79.689000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.432385139806, Press = -0.493857822282575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -11118.155 -11118.155 -11260.884 -11260.884 276.11938 276.11938 68683.874 68683.874 469.4316 469.4316 20000 -11117.415 -11117.415 -11257.49 -11257.49 270.98608 270.98608 68752.699 68752.699 -314.90488 -314.90488 Loop time of 78.2715 on 1 procs for 1000 steps with 4000 atoms Performance: 1.104 ns/day, 21.742 hours/ns, 12.776 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 77.841 | 77.841 | 77.841 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05869 | 0.05869 | 0.05869 | 0.0 | 0.07 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.35347 | 0.35347 | 0.35347 | 0.0 | 0.45 Other | | 0.01868 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318616.0 ave 318616 max 318616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318616 Ave neighs/atom = 79.654000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.399729571232, Press = -2.92134289351456 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -11117.415 -11117.415 -11257.49 -11257.49 270.98608 270.98608 68752.699 68752.699 -314.90488 -314.90488 21000 -11116.109 -11116.109 -11257.3 -11257.3 273.14221 273.14221 68773.104 68773.104 -617.58427 -617.58427 Loop time of 79.8923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.081 ns/day, 22.192 hours/ns, 12.517 timesteps/s 65.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.521 | 79.521 | 79.521 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045009 | 0.045009 | 0.045009 | 0.0 | 0.06 Output | 4.89e-05 | 4.89e-05 | 4.89e-05 | 0.0 | 0.00 Modify | 0.26726 | 0.26726 | 0.26726 | 0.0 | 0.33 Other | | 0.05902 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318656.0 ave 318656 max 318656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318656 Ave neighs/atom = 79.664000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.408967622603, Press = -1.03466413154022 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -11116.109 -11116.109 -11257.3 -11257.3 273.14221 273.14221 68773.104 68773.104 -617.58427 -617.58427 22000 -11119.878 -11119.878 -11262.957 -11262.957 276.79528 276.79528 68694.504 68694.504 53.322108 53.322108 Loop time of 76.3773 on 1 procs for 1000 steps with 4000 atoms Performance: 1.131 ns/day, 21.216 hours/ns, 13.093 timesteps/s 67.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.092 | 76.092 | 76.092 | 0.0 | 99.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03842 | 0.03842 | 0.03842 | 0.0 | 0.05 Output | 2.83e-05 | 2.83e-05 | 2.83e-05 | 0.0 | 0.00 Modify | 0.22815 | 0.22815 | 0.22815 | 0.0 | 0.30 Other | | 0.01884 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318634.0 ave 318634 max 318634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318634 Ave neighs/atom = 79.658500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.305624573095, Press = 1.00003535664569 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -11119.878 -11119.878 -11262.957 -11262.957 276.79528 276.79528 68694.504 68694.504 53.322108 53.322108 23000 -11118.101 -11118.101 -11260.639 -11260.639 275.74968 275.74968 68713.368 68713.368 -0.19312897 -0.19312897 Loop time of 81.869 on 1 procs for 1000 steps with 4000 atoms Performance: 1.055 ns/day, 22.741 hours/ns, 12.215 timesteps/s 63.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.488 | 81.488 | 81.488 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078786 | 0.078786 | 0.078786 | 0.0 | 0.10 Output | 2.87e-05 | 2.87e-05 | 2.87e-05 | 0.0 | 0.00 Modify | 0.28309 | 0.28309 | 0.28309 | 0.0 | 0.35 Other | | 0.0187 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318702.0 ave 318702 max 318702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318702 Ave neighs/atom = 79.675500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.3490604753, Press = 0.631714699491873 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -11118.101 -11118.101 -11260.639 -11260.639 275.74968 275.74968 68713.368 68713.368 -0.19312897 -0.19312897 24000 -11114.68 -11114.68 -11257.547 -11257.547 276.38558 276.38558 68768.844 68768.844 -551.80561 -551.80561 Loop time of 75.9729 on 1 procs for 1000 steps with 4000 atoms Performance: 1.137 ns/day, 21.104 hours/ns, 13.163 timesteps/s 68.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.673 | 75.673 | 75.673 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038124 | 0.038124 | 0.038124 | 0.0 | 0.05 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.2428 | 0.2428 | 0.2428 | 0.0 | 0.32 Other | | 0.01876 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318670.0 ave 318670 max 318670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318670 Ave neighs/atom = 79.667500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.37371953554, Press = 1.64353186908236 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -11114.68 -11114.68 -11257.547 -11257.547 276.38558 276.38558 68768.844 68768.844 -551.80561 -551.80561 25000 -11118.525 -11118.525 -11260.824 -11260.824 275.28751 275.28751 68767.495 68767.495 -881.40753 -881.40753 Loop time of 72.674 on 1 procs for 1000 steps with 4000 atoms Performance: 1.189 ns/day, 20.187 hours/ns, 13.760 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.323 | 72.323 | 72.323 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078578 | 0.078578 | 0.078578 | 0.0 | 0.11 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.25363 | 0.25363 | 0.25363 | 0.0 | 0.35 Other | | 0.01866 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318628.0 ave 318628 max 318628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318628 Ave neighs/atom = 79.657000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.469639971296, Press = 2.52418051977465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -11118.525 -11118.525 -11260.824 -11260.824 275.28751 275.28751 68767.495 68767.495 -881.40753 -881.40753 26000 -11118.136 -11118.136 -11257.754 -11257.754 270.10038 270.10038 68628.302 68628.302 1538.3924 1538.3924 Loop time of 74.2923 on 1 procs for 1000 steps with 4000 atoms Performance: 1.163 ns/day, 20.637 hours/ns, 13.460 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.008 | 74.008 | 74.008 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038749 | 0.038749 | 0.038749 | 0.0 | 0.05 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.22688 | 0.22688 | 0.22688 | 0.0 | 0.31 Other | | 0.01861 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318602.0 ave 318602 max 318602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318602 Ave neighs/atom = 79.650500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.467846853286, Press = 1.68521372733107 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -11118.136 -11118.136 -11257.754 -11257.754 270.10038 270.10038 68628.302 68628.302 1538.3924 1538.3924 27000 -11112.427 -11112.427 -11258.459 -11258.459 282.50911 282.50911 68660.21 68660.21 1016.1853 1016.1853 Loop time of 72.8633 on 1 procs for 1000 steps with 4000 atoms Performance: 1.186 ns/day, 20.240 hours/ns, 13.724 timesteps/s 71.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.581 | 72.581 | 72.581 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038212 | 0.038212 | 0.038212 | 0.0 | 0.05 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20494 | 0.20494 | 0.20494 | 0.0 | 0.28 Other | | 0.03901 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319030.0 ave 319030 max 319030 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319030 Ave neighs/atom = 79.757500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.501904314833, Press = 0.357538530178644 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -11112.427 -11112.427 -11258.459 -11258.459 282.50911 282.50911 68660.21 68660.21 1016.1853 1016.1853 28000 -11118.083 -11118.083 -11258.56 -11258.56 271.76336 271.76336 68719.366 68719.366 78.450011 78.450011 Loop time of 76.5434 on 1 procs for 1000 steps with 4000 atoms Performance: 1.129 ns/day, 21.262 hours/ns, 13.064 timesteps/s 67.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.192 | 76.192 | 76.192 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10826 | 0.10826 | 0.10826 | 0.0 | 0.14 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.22409 | 0.22409 | 0.22409 | 0.0 | 0.29 Other | | 0.01885 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318810.0 ave 318810 max 318810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318810 Ave neighs/atom = 79.702500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.5008635146, Press = 0.094774133257038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -11118.083 -11118.083 -11258.56 -11258.56 271.76336 271.76336 68719.366 68719.366 78.450011 78.450011 29000 -11114.981 -11114.981 -11256.861 -11256.861 274.47603 274.47603 68786.159 68786.159 -725.00935 -725.00935 Loop time of 79.6688 on 1 procs for 1000 steps with 4000 atoms Performance: 1.084 ns/day, 22.130 hours/ns, 12.552 timesteps/s 65.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.319 | 79.319 | 79.319 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10383 | 0.10383 | 0.10383 | 0.0 | 0.13 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.22744 | 0.22744 | 0.22744 | 0.0 | 0.29 Other | | 0.01872 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318690.0 ave 318690 max 318690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318690 Ave neighs/atom = 79.672500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.509596776005, Press = -0.398238293907629 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -11114.981 -11114.981 -11256.861 -11256.861 274.47603 274.47603 68786.159 68786.159 -725.00935 -725.00935 30000 -11118.529 -11118.529 -11259.762 -11259.762 273.22368 273.22368 68740.478 68740.478 -285.25944 -285.25944 Loop time of 75.6016 on 1 procs for 1000 steps with 4000 atoms Performance: 1.143 ns/day, 21.000 hours/ns, 13.227 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 75.297 | 75.297 | 75.297 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03867 | 0.03867 | 0.03867 | 0.0 | 0.05 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.24761 | 0.24761 | 0.24761 | 0.0 | 0.33 Other | | 0.01874 | | | 0.02 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318602.0 ave 318602 max 318602 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318602 Ave neighs/atom = 79.650500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.491915093902, Press = 0.0631994453969387 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -11118.529 -11118.529 -11259.762 -11259.762 273.22368 273.22368 68740.478 68740.478 -285.25944 -285.25944 31000 -11114.833 -11114.833 -11258.867 -11258.867 278.64295 278.64295 68754.378 68754.378 -410.13416 -410.13416 Loop time of 73.5239 on 1 procs for 1000 steps with 4000 atoms Performance: 1.175 ns/day, 20.423 hours/ns, 13.601 timesteps/s 70.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.244 | 73.244 | 73.244 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078768 | 0.078768 | 0.078768 | 0.0 | 0.11 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.18299 | 0.18299 | 0.18299 | 0.0 | 0.25 Other | | 0.01857 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318532.0 ave 318532 max 318532 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318532 Ave neighs/atom = 79.633000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.504770808754, Press = 0.55906720969138 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -11114.833 -11114.833 -11258.867 -11258.867 278.64295 278.64295 68754.378 68754.378 -410.13416 -410.13416 32000 -11119.907 -11119.907 -11259.237 -11259.237 269.54284 269.54284 68727.637 68727.637 -107.50141 -107.50141 Loop time of 75.1201 on 1 procs for 1000 steps with 4000 atoms Performance: 1.150 ns/day, 20.867 hours/ns, 13.312 timesteps/s 69.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.808 | 74.808 | 74.808 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038606 | 0.038606 | 0.038606 | 0.0 | 0.05 Output | 2.98e-05 | 2.98e-05 | 2.98e-05 | 0.0 | 0.00 Modify | 0.25447 | 0.25447 | 0.25447 | 0.0 | 0.34 Other | | 0.01903 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318690.0 ave 318690 max 318690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318690 Ave neighs/atom = 79.672500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.555147271164, Press = 0.383401667790066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -11119.907 -11119.907 -11259.237 -11259.237 269.54284 269.54284 68727.637 68727.637 -107.50141 -107.50141 33000 -11116.725 -11116.725 -11260.039 -11260.039 277.24966 277.24966 68715.308 68715.308 26.47505 26.47505 Loop time of 70.8737 on 1 procs for 1000 steps with 4000 atoms Performance: 1.219 ns/day, 19.687 hours/ns, 14.110 timesteps/s 73.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.622 | 70.622 | 70.622 | 0.0 | 99.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058262 | 0.058262 | 0.058262 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.17513 | 0.17513 | 0.17513 | 0.0 | 0.25 Other | | 0.01865 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318658.0 ave 318658 max 318658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318658 Ave neighs/atom = 79.664500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.520524483874, Press = -0.526840242020289 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -11116.725 -11116.725 -11260.039 -11260.039 277.24966 277.24966 68715.308 68715.308 26.47505 26.47505 34000 -11119.162 -11119.162 -11258.721 -11258.721 269.98636 269.98636 68799.553 68799.553 -1244.323 -1244.323 Loop time of 69.5288 on 1 procs for 1000 steps with 4000 atoms Performance: 1.243 ns/day, 19.314 hours/ns, 14.383 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 69.256 | 69.256 | 69.256 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070388 | 0.070388 | 0.070388 | 0.0 | 0.10 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.18326 | 0.18326 | 0.18326 | 0.0 | 0.26 Other | | 0.01891 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318732.0 ave 318732 max 318732 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318732 Ave neighs/atom = 79.683000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.478331856719, Press = -0.498679029375741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -11119.162 -11119.162 -11258.721 -11258.721 269.98636 269.98636 68799.553 68799.553 -1244.323 -1244.323 35000 -11113.841 -11113.841 -11255.833 -11255.833 274.69288 274.69288 68883.066 68883.066 -2076.1841 -2076.1841 Loop time of 70.9274 on 1 procs for 1000 steps with 4000 atoms Performance: 1.218 ns/day, 19.702 hours/ns, 14.099 timesteps/s 73.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.624 | 70.624 | 70.624 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058985 | 0.058985 | 0.058985 | 0.0 | 0.08 Output | 2.71e-05 | 2.71e-05 | 2.71e-05 | 0.0 | 0.00 Modify | 0.20511 | 0.20511 | 0.20511 | 0.0 | 0.29 Other | | 0.03897 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318468.0 ave 318468 max 318468 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318468 Ave neighs/atom = 79.617000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.470060915121, Press = 0.680548487335917 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -11113.841 -11113.841 -11255.833 -11255.833 274.69288 274.69288 68883.066 68883.066 -2076.1841 -2076.1841 36000 -11119.666 -11119.666 -11257.796 -11257.796 267.22161 267.22161 68772.366 68772.366 -741.96866 -741.96866 Loop time of 69.1073 on 1 procs for 1000 steps with 4000 atoms Performance: 1.250 ns/day, 19.196 hours/ns, 14.470 timesteps/s 75.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.848 | 68.848 | 68.848 | 0.0 | 99.62 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038049 | 0.038049 | 0.038049 | 0.0 | 0.06 Output | 3.73e-05 | 3.73e-05 | 3.73e-05 | 0.0 | 0.00 Modify | 0.20263 | 0.20263 | 0.20263 | 0.0 | 0.29 Other | | 0.01863 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318352.0 ave 318352 max 318352 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318352 Ave neighs/atom = 79.588000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.459685495074, Press = 1.19532048363221 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -11119.666 -11119.666 -11257.796 -11257.796 267.22161 267.22161 68772.366 68772.366 -741.96866 -741.96866 37000 -11117.586 -11117.586 -11259.065 -11259.065 273.70193 273.70193 68712.255 68712.255 101.95553 101.95553 Loop time of 74.0098 on 1 procs for 1000 steps with 4000 atoms Performance: 1.167 ns/day, 20.558 hours/ns, 13.512 timesteps/s 70.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.709 | 73.709 | 73.709 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059354 | 0.059354 | 0.059354 | 0.0 | 0.08 Output | 2.59e-05 | 2.59e-05 | 2.59e-05 | 0.0 | 0.00 Modify | 0.21449 | 0.21449 | 0.21449 | 0.0 | 0.29 Other | | 0.02744 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318552.0 ave 318552 max 318552 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318552 Ave neighs/atom = 79.638000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.488199732294, Press = 0.375119936481051 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -11117.586 -11117.586 -11259.065 -11259.065 273.70193 273.70193 68712.255 68712.255 101.95553 101.95553 38000 -11121.952 -11121.952 -11260.652 -11260.652 268.32503 268.32503 68716.262 68716.262 -157.91456 -157.91456 Loop time of 65.6687 on 1 procs for 1000 steps with 4000 atoms Performance: 1.316 ns/day, 18.241 hours/ns, 15.228 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.383 | 65.383 | 65.383 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058741 | 0.058741 | 0.058741 | 0.0 | 0.09 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20831 | 0.20831 | 0.20831 | 0.0 | 0.32 Other | | 0.01873 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318744.0 ave 318744 max 318744 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318744 Ave neighs/atom = 79.686000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.463013861126, Press = 0.298158196970967 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -11121.952 -11121.952 -11260.652 -11260.652 268.32503 268.32503 68716.262 68716.262 -157.91456 -157.91456 39000 -11116.242 -11116.242 -11259.383 -11259.383 276.9152 276.9152 68756.584 68756.584 -505.95527 -505.95527 Loop time of 67.8585 on 1 procs for 1000 steps with 4000 atoms Performance: 1.273 ns/day, 18.850 hours/ns, 14.737 timesteps/s 76.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.587 | 67.587 | 67.587 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038052 | 0.038052 | 0.038052 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.20237 | 0.20237 | 0.20237 | 0.0 | 0.30 Other | | 0.0313 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318724.0 ave 318724 max 318724 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318724 Ave neighs/atom = 79.681000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.425210919068, Press = 1.0059612753182 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -11116.242 -11116.242 -11259.383 -11259.383 276.9152 276.9152 68756.584 68756.584 -505.95527 -505.95527 40000 -11118.395 -11118.395 -11259.03 -11259.03 272.06778 272.06778 68750.052 68750.052 -464.33574 -464.33574 Loop time of 63.9679 on 1 procs for 1000 steps with 4000 atoms Performance: 1.351 ns/day, 17.769 hours/ns, 15.633 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.717 | 63.717 | 63.717 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04023 | 0.04023 | 0.04023 | 0.0 | 0.06 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.19169 | 0.19169 | 0.19169 | 0.0 | 0.30 Other | | 0.01915 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318526.0 ave 318526 max 318526 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318526 Ave neighs/atom = 79.631500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.3885870225, Press = 1.39273314609359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -11118.395 -11118.395 -11259.03 -11259.03 272.06778 272.06778 68750.052 68750.052 -464.33574 -464.33574 41000 -11120.426 -11120.426 -11259.765 -11259.765 269.56167 269.56167 68729.932 68729.932 -248.93488 -248.93488 Loop time of 68.1198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.268 ns/day, 18.922 hours/ns, 14.680 timesteps/s 75.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.829 | 67.829 | 67.829 | 0.0 | 99.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058709 | 0.058709 | 0.058709 | 0.0 | 0.09 Output | 2.93e-05 | 2.93e-05 | 2.93e-05 | 0.0 | 0.00 Modify | 0.21338 | 0.21338 | 0.21338 | 0.0 | 0.31 Other | | 0.01888 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318692.0 ave 318692 max 318692 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318692 Ave neighs/atom = 79.673000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.407568706342, Press = 1.04566108193694 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -11120.426 -11120.426 -11259.765 -11259.765 269.56167 269.56167 68729.932 68729.932 -248.93488 -248.93488 42000 -11114.594 -11114.594 -11258.1 -11258.1 277.62191 277.62191 68728.408 68728.408 -71.350267 -71.350267 Loop time of 65.2038 on 1 procs for 1000 steps with 4000 atoms Performance: 1.325 ns/day, 18.112 hours/ns, 15.337 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.943 | 64.943 | 64.943 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038219 | 0.038219 | 0.038219 | 0.0 | 0.06 Output | 3.76e-05 | 3.76e-05 | 3.76e-05 | 0.0 | 0.00 Modify | 0.20383 | 0.20383 | 0.20383 | 0.0 | 0.31 Other | | 0.01884 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318768.0 ave 318768 max 318768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318768 Ave neighs/atom = 79.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.430208509096, Press = 0.968611447799887 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -11114.594 -11114.594 -11258.1 -11258.1 277.62191 277.62191 68728.408 68728.408 -71.350267 -71.350267 43000 -11119.082 -11119.082 -11258.76 -11258.76 270.21749 270.21749 68725.148 68725.148 -120.26925 -120.26925 Loop time of 66.5184 on 1 procs for 1000 steps with 4000 atoms Performance: 1.299 ns/day, 18.477 hours/ns, 15.033 timesteps/s 78.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.218 | 66.218 | 66.218 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038311 | 0.038311 | 0.038311 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.24367 | 0.24367 | 0.24367 | 0.0 | 0.37 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318772.0 ave 318772 max 318772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318772 Ave neighs/atom = 79.693000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.425483423766, Press = 0.559958625569434 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -11119.082 -11119.082 -11258.76 -11258.76 270.21749 270.21749 68725.148 68725.148 -120.26925 -120.26925 44000 -11122.353 -11122.353 -11260.125 -11260.125 266.52935 266.52935 68719.598 68719.598 -20.393684 -20.393684 Loop time of 64.8648 on 1 procs for 1000 steps with 4000 atoms Performance: 1.332 ns/day, 18.018 hours/ns, 15.417 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.601 | 64.601 | 64.601 | 0.0 | 99.59 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03833 | 0.03833 | 0.03833 | 0.0 | 0.06 Output | 6.39e-05 | 6.39e-05 | 6.39e-05 | 0.0 | 0.00 Modify | 0.20674 | 0.20674 | 0.20674 | 0.0 | 0.32 Other | | 0.01871 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318834.0 ave 318834 max 318834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318834 Ave neighs/atom = 79.708500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387083587212, Press = 0.445078574013652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -11122.353 -11122.353 -11260.125 -11260.125 266.52935 266.52935 68719.598 68719.598 -20.393684 -20.393684 45000 -11116.888 -11116.888 -11258.224 -11258.224 273.42407 273.42407 68755.718 68755.718 -442.07672 -442.07672 Loop time of 66.4058 on 1 procs for 1000 steps with 4000 atoms Performance: 1.301 ns/day, 18.446 hours/ns, 15.059 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.145 | 66.145 | 66.145 | 0.0 | 99.61 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038302 | 0.038302 | 0.038302 | 0.0 | 0.06 Output | 2.96e-05 | 2.96e-05 | 2.96e-05 | 0.0 | 0.00 Modify | 0.20341 | 0.20341 | 0.20341 | 0.0 | 0.31 Other | | 0.01881 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318720.0 ave 318720 max 318720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318720 Ave neighs/atom = 79.680000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387680688793, Press = 0.492854183416896 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -11116.888 -11116.888 -11258.224 -11258.224 273.42407 273.42407 68755.718 68755.718 -442.07672 -442.07672 46000 -11117.073 -11117.073 -11259.034 -11259.034 274.63348 274.63348 68696.797 68696.797 410.65865 410.65865 Loop time of 62.5797 on 1 procs for 1000 steps with 4000 atoms Performance: 1.381 ns/day, 17.383 hours/ns, 15.980 timesteps/s 83.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.327 | 62.327 | 62.327 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046659 | 0.046659 | 0.046659 | 0.0 | 0.07 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.18696 | 0.18696 | 0.18696 | 0.0 | 0.30 Other | | 0.01883 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318600.0 ave 318600 max 318600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318600 Ave neighs/atom = 79.650000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.35115134058, Press = 0.361959163487511 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -11117.073 -11117.073 -11259.034 -11259.034 274.63348 274.63348 68696.797 68696.797 410.65865 410.65865 47000 -11119.015 -11119.015 -11259.435 -11259.435 271.65232 271.65232 68639.765 68639.765 1137.4984 1137.4984 Loop time of 63.2654 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.574 hours/ns, 15.806 timesteps/s 82.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.945 | 62.945 | 62.945 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038275 | 0.038275 | 0.038275 | 0.0 | 0.06 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.26325 | 0.26325 | 0.26325 | 0.0 | 0.42 Other | | 0.01886 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318822.0 ave 318822 max 318822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318822 Ave neighs/atom = 79.705500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.367530156475, Press = 0.231641308713211 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -11119.015 -11119.015 -11259.435 -11259.435 271.65232 271.65232 68639.765 68639.765 1137.4984 1137.4984 48000 -11117.61 -11117.61 -11259.924 -11259.924 275.31754 275.31754 68698.459 68698.459 281.56879 281.56879 Loop time of 65.3047 on 1 procs for 1000 steps with 4000 atoms Performance: 1.323 ns/day, 18.140 hours/ns, 15.313 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.974 | 64.974 | 64.974 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058446 | 0.058446 | 0.058446 | 0.0 | 0.09 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.25352 | 0.25352 | 0.25352 | 0.0 | 0.39 Other | | 0.01902 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 319142.0 ave 319142 max 319142 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 319142 Ave neighs/atom = 79.785500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.352831406001, Press = -0.182970796368847 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -11117.61 -11117.61 -11259.924 -11259.924 275.31754 275.31754 68698.459 68698.459 281.56879 281.56879 49000 -11118.577 -11118.577 -11257.904 -11257.904 269.53757 269.53757 68764.544 68764.544 -593.11759 -593.11759 Loop time of 64.4085 on 1 procs for 1000 steps with 4000 atoms Performance: 1.341 ns/day, 17.891 hours/ns, 15.526 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.139 | 64.139 | 64.139 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038255 | 0.038255 | 0.038255 | 0.0 | 0.06 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.21292 | 0.21292 | 0.21292 | 0.0 | 0.33 Other | | 0.01869 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318768.0 ave 318768 max 318768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318768 Ave neighs/atom = 79.692000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.376580192789, Press = -0.604225489407071 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -11118.577 -11118.577 -11257.904 -11257.904 269.53757 269.53757 68764.544 68764.544 -593.11759 -593.11759 50000 -11118.604 -11118.604 -11258.094 -11258.094 269.8543 269.8543 68754.195 68754.195 -422.07959 -422.07959 Loop time of 62.3166 on 1 procs for 1000 steps with 4000 atoms Performance: 1.386 ns/day, 17.310 hours/ns, 16.047 timesteps/s 83.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.037 | 62.037 | 62.037 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058087 | 0.058087 | 0.058087 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.20274 | 0.20274 | 0.20274 | 0.0 | 0.33 Other | | 0.01862 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318594.0 ave 318594 max 318594 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318594 Ave neighs/atom = 79.648500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.387836399744, Press = 0.555771176091696 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -11118.604 -11118.604 -11258.094 -11258.094 269.8543 269.8543 68754.195 68754.195 -422.07959 -422.07959 51000 -11113.774 -11113.774 -11258.602 -11258.602 280.1807 280.1807 68765.377 68765.377 -514.19657 -514.19657 Loop time of 63.2592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.366 ns/day, 17.572 hours/ns, 15.808 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 62.94 | 62.94 | 62.94 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038307 | 0.038307 | 0.038307 | 0.0 | 0.06 Output | 3.75e-05 | 3.75e-05 | 3.75e-05 | 0.0 | 0.00 Modify | 0.24206 | 0.24206 | 0.24206 | 0.0 | 0.38 Other | | 0.03864 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318616.0 ave 318616 max 318616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318616 Ave neighs/atom = 79.654000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.418477309453, Press = 0.361832893301226 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -11113.774 -11113.774 -11258.602 -11258.602 280.1807 280.1807 68765.377 68765.377 -514.19657 -514.19657 52000 -11119.766 -11119.766 -11260.302 -11260.302 271.87595 271.87595 68795.191 68795.191 -1214.7468 -1214.7468 Loop time of 68.5401 on 1 procs for 1000 steps with 4000 atoms Performance: 1.261 ns/day, 19.039 hours/ns, 14.590 timesteps/s 76.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.267 | 68.267 | 68.267 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038423 | 0.038423 | 0.038423 | 0.0 | 0.06 Output | 3.25e-05 | 3.25e-05 | 3.25e-05 | 0.0 | 0.00 Modify | 0.19552 | 0.19552 | 0.19552 | 0.0 | 0.29 Other | | 0.03892 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318438.0 ave 318438 max 318438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318438 Ave neighs/atom = 79.609500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.425153742899, Press = 0.121932177908422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -11119.766 -11119.766 -11260.302 -11260.302 271.87595 271.87595 68795.191 68795.191 -1214.7468 -1214.7468 53000 -11118.056 -11118.056 -11259.906 -11259.906 274.41861 274.41861 68798.362 68798.362 -1266.4597 -1266.4597 Loop time of 64.7735 on 1 procs for 1000 steps with 4000 atoms Performance: 1.334 ns/day, 17.993 hours/ns, 15.438 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.451 | 64.451 | 64.451 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04015 | 0.04015 | 0.04015 | 0.0 | 0.06 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.26335 | 0.26335 | 0.26335 | 0.0 | 0.41 Other | | 0.01861 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318564.0 ave 318564 max 318564 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318564 Ave neighs/atom = 79.641000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.420755232976, Press = 0.186738230672212 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -11118.056 -11118.056 -11259.906 -11259.906 274.41861 274.41861 68798.362 68798.362 -1266.4597 -1266.4597 54000 -11122.206 -11122.206 -11262.052 -11262.052 270.54106 270.54106 68726.581 68726.581 -396.47561 -396.47561 Loop time of 59.4031 on 1 procs for 1000 steps with 4000 atoms Performance: 1.454 ns/day, 16.501 hours/ns, 16.834 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.143 | 59.143 | 59.143 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058272 | 0.058272 | 0.058272 | 0.0 | 0.10 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.18333 | 0.18333 | 0.18333 | 0.0 | 0.31 Other | | 0.01867 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318480.0 ave 318480 max 318480 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318480 Ave neighs/atom = 79.620000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.412341669308, Press = 0.0752017340993938 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -11122.206 -11122.206 -11262.052 -11262.052 270.54106 270.54106 68726.581 68726.581 -396.47561 -396.47561 55000 -11117.24 -11117.24 -11258.146 -11258.146 272.59274 272.59274 68788.296 68788.296 -900.14735 -900.14735 Loop time of 60.4875 on 1 procs for 1000 steps with 4000 atoms Performance: 1.428 ns/day, 16.802 hours/ns, 16.532 timesteps/s 85.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.247 | 60.247 | 60.247 | 0.0 | 99.60 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038425 | 0.038425 | 0.038425 | 0.0 | 0.06 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.1831 | 0.1831 | 0.1831 | 0.0 | 0.30 Other | | 0.0189 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318592.0 ave 318592 max 318592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318592 Ave neighs/atom = 79.648000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.378531097122, Press = 0.0186448845431087 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -11117.24 -11117.24 -11258.146 -11258.146 272.59274 272.59274 68788.296 68788.296 -900.14735 -900.14735 56000 -11119.935 -11119.935 -11260.894 -11260.894 272.69588 272.69588 68807.872 68807.872 -1444.9464 -1444.9464 Loop time of 59.2592 on 1 procs for 1000 steps with 4000 atoms Performance: 1.458 ns/day, 16.461 hours/ns, 16.875 timesteps/s 86.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.001 | 59.001 | 59.001 | 0.0 | 99.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.037776 | 0.037776 | 0.037776 | 0.0 | 0.06 Output | 3.67e-05 | 3.67e-05 | 3.67e-05 | 0.0 | 0.00 Modify | 0.20202 | 0.20202 | 0.20202 | 0.0 | 0.34 Other | | 0.01852 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318522.0 ave 318522 max 318522 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318522 Ave neighs/atom = 79.630500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.394769893188, Press = 0.286938551747893 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -11119.935 -11119.935 -11260.894 -11260.894 272.69588 272.69588 68807.872 68807.872 -1444.9464 -1444.9464 57000 -11116.868 -11116.868 -11259.564 -11259.564 276.05375 276.05375 68694.13 68694.13 415.38998 415.38998 Loop time of 59.2106 on 1 procs for 1000 steps with 4000 atoms Performance: 1.459 ns/day, 16.447 hours/ns, 16.889 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.914 | 58.914 | 58.914 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.038161 | 0.038161 | 0.038161 | 0.0 | 0.06 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.2393 | 0.2393 | 0.2393 | 0.0 | 0.40 Other | | 0.0187 | | | 0.03 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318282.0 ave 318282 max 318282 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318282 Ave neighs/atom = 79.570500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 273.373785161224, Press = 0.444933829480443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.610 | 4.610 | 4.610 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -11116.868 -11116.868 -11259.564 -11259.564 276.05375 276.05375 68694.13 68694.13 415.38998 415.38998 58000 -11121.674 -11121.674 -11261.472 -11261.472 270.44727 270.44727 68702.053 68702.053 -32.767166 -32.767166 Loop time of 58.4416 on 1 procs for 1000 steps with 4000 atoms Performance: 1.478 ns/day, 16.234 hours/ns, 17.111 timesteps/s 88.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 58.197 | 58.197 | 58.197 | 0.0 | 99.58 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040075 | 0.040075 | 0.040075 | 0.0 | 0.07 Output | 5.2e-05 | 5.2e-05 | 5.2e-05 | 0.0 | 0.00 Modify | 0.16548 | 0.16548 | 0.16548 | 0.0 | 0.28 Other | | 0.03908 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 318844.0 ave 318844 max 318844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 318844 Ave neighs/atom = 79.711000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 68719.0265160365 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0