# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.619999974966049*${_u_distance} variable latticeconst_converted equal 3.619999974966049*1 lattice fcc ${latticeconst_converted} lattice fcc 3.61999997496605 Lattice spacing in x,y,z = 3.6200000 3.6200000 3.6200000 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (36.200000 36.200000 36.200000) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 4000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 63.546*${_u_mass} variable mass_converted equal 63.546*1 kim_interactions Cu #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Wagner_2007_Cu__MO_313717476091_000 pair_coeff * * Cu #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 63.546 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 47437.9270158353 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*${_u_distance}) variable V0_metal equal 47437.9270158353/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 47437.9270158353*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 47437.9270158353 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 6 ghost atom cutoff = 6 binsize = 3, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -14018.806 -14018.806 -14160 -14160 273.15 273.15 47437.927 47437.927 3179.1678 3179.1678 1000 -13896.407 -13896.407 -14034.852 -14034.852 267.83013 267.83013 47805.75 47805.75 106.2064 106.2064 Loop time of 43.6952 on 1 procs for 1000 steps with 4000 atoms Performance: 1.977 ns/day, 12.138 hours/ns, 22.886 timesteps/s 97.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.45 | 43.45 | 43.45 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.055261 | 0.055261 | 0.055261 | 0.0 | 0.13 Output | 4.94e-05 | 4.94e-05 | 4.94e-05 | 0.0 | 0.00 Modify | 0.16142 | 0.16142 | 0.16142 | 0.0 | 0.37 Other | | 0.0284 | | | 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: 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -13896.407 -13896.407 -14034.852 -14034.852 267.83013 267.83013 47805.75 47805.75 106.2064 106.2064 2000 -13888.442 -13888.442 -14032.826 -14032.826 279.32134 279.32134 47832.368 47832.368 -777.66863 -777.66863 Loop time of 43.5781 on 1 procs for 1000 steps with 4000 atoms Performance: 1.983 ns/day, 12.105 hours/ns, 22.947 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.361 | 43.361 | 43.361 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039721 | 0.039721 | 0.039721 | 0.0 | 0.09 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.15859 | 0.15859 | 0.15859 | 0.0 | 0.36 Other | | 0.01896 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311706.0 ave 311706 max 311706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311706 Ave neighs/atom = 77.926500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -13888.442 -13888.442 -14032.826 -14032.826 279.32134 279.32134 47832.368 47832.368 -777.66863 -777.66863 3000 -13892.643 -13892.643 -14035.569 -14035.569 276.49896 276.49896 47756.666 47756.666 1198.151 1198.151 Loop time of 43.8457 on 1 procs for 1000 steps with 4000 atoms Performance: 1.971 ns/day, 12.179 hours/ns, 22.807 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.629 | 43.629 | 43.629 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039125 | 0.039125 | 0.039125 | 0.0 | 0.09 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.15855 | 0.15855 | 0.15855 | 0.0 | 0.36 Other | | 0.01905 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311638.0 ave 311638 max 311638 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311638 Ave neighs/atom = 77.909500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -13892.643 -13892.643 -14035.569 -14035.569 276.49896 276.49896 47756.666 47756.666 1198.151 1198.151 4000 -13893.475 -13893.475 -14033.534 -14033.534 270.95312 270.95312 47831.344 47831.344 -961.25823 -961.25823 Loop time of 44.3622 on 1 procs for 1000 steps with 4000 atoms Performance: 1.948 ns/day, 12.323 hours/ns, 22.542 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.144 | 44.144 | 44.144 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039016 | 0.039016 | 0.039016 | 0.0 | 0.09 Output | 4.91e-05 | 4.91e-05 | 4.91e-05 | 0.0 | 0.00 Modify | 0.15967 | 0.15967 | 0.15967 | 0.0 | 0.36 Other | | 0.01912 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311750.0 ave 311750 max 311750 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311750 Ave neighs/atom = 77.937500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -13893.475 -13893.475 -14033.534 -14033.534 270.95312 270.95312 47831.344 47831.344 -961.25823 -961.25823 5000 -13890.728 -13890.728 -14033.315 -14033.315 275.84475 275.84475 47810.28 47810.28 -65.045484 -65.045484 Loop time of 47.672 on 1 procs for 1000 steps with 4000 atoms Performance: 1.812 ns/day, 13.242 hours/ns, 20.977 timesteps/s 94.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.427 | 47.427 | 47.427 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040118 | 0.040118 | 0.040118 | 0.0 | 0.08 Output | 3.81e-05 | 3.81e-05 | 3.81e-05 | 0.0 | 0.00 Modify | 0.18531 | 0.18531 | 0.18531 | 0.0 | 0.39 Other | | 0.01958 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311684.0 ave 311684 max 311684 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311684 Ave neighs/atom = 77.921000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 275.549534774518, Press = 317.183624458395 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -13890.728 -13890.728 -14033.315 -14033.315 275.84475 275.84475 47810.28 47810.28 -65.045484 -65.045484 6000 -13892.889 -13892.889 -14033.468 -14033.468 271.95989 271.95989 47765.003 47765.003 1018.6914 1018.6914 Loop time of 48.0246 on 1 procs for 1000 steps with 4000 atoms Performance: 1.799 ns/day, 13.340 hours/ns, 20.823 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.78 | 47.78 | 47.78 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040238 | 0.040238 | 0.040238 | 0.0 | 0.08 Output | 3.59e-05 | 3.59e-05 | 3.59e-05 | 0.0 | 0.00 Modify | 0.18437 | 0.18437 | 0.18437 | 0.0 | 0.38 Other | | 0.01981 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311660.0 ave 311660 max 311660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311660 Ave neighs/atom = 77.915000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.113330997891, Press = -7.15961058381544 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -13892.889 -13892.889 -14033.468 -14033.468 271.95989 271.95989 47765.003 47765.003 1018.6914 1018.6914 7000 -13895.175 -13895.175 -14035.892 -14035.892 272.22701 272.22701 47856.91 47856.91 -1464.6158 -1464.6158 Loop time of 49.0413 on 1 procs for 1000 steps with 4000 atoms Performance: 1.762 ns/day, 13.623 hours/ns, 20.391 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.808 | 48.808 | 48.808 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040609 | 0.040609 | 0.040609 | 0.0 | 0.08 Output | 6.01e-05 | 6.01e-05 | 6.01e-05 | 0.0 | 0.00 Modify | 0.17276 | 0.17276 | 0.17276 | 0.0 | 0.35 Other | | 0.01968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311702.0 ave 311702 max 311702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311702 Ave neighs/atom = 77.925500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.303532475295, Press = 3.66230376461282 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -13895.175 -13895.175 -14035.892 -14035.892 272.22701 272.22701 47856.91 47856.91 -1464.6158 -1464.6158 8000 -13889.526 -13889.526 -14032.946 -14032.946 277.45627 277.45627 47770.259 47770.259 906.93375 906.93375 Loop time of 49.3803 on 1 procs for 1000 steps with 4000 atoms Performance: 1.750 ns/day, 13.717 hours/ns, 20.251 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.149 | 49.149 | 49.149 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040541 | 0.040541 | 0.040541 | 0.0 | 0.08 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.17083 | 0.17083 | 0.17083 | 0.0 | 0.35 Other | | 0.01968 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311644.0 ave 311644 max 311644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311644 Ave neighs/atom = 77.911000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.801354016298, Press = 13.2726335026874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -13889.526 -13889.526 -14032.946 -14032.946 277.45627 277.45627 47770.259 47770.259 906.93375 906.93375 9000 -13891.367 -13891.367 -14032.672 -14032.672 273.36383 273.36383 47763.969 47763.969 995.30717 995.30717 Loop time of 48.8141 on 1 procs for 1000 steps with 4000 atoms Performance: 1.770 ns/day, 13.559 hours/ns, 20.486 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.562 | 48.562 | 48.562 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040255 | 0.040255 | 0.040255 | 0.0 | 0.08 Output | 3.34e-05 | 3.34e-05 | 3.34e-05 | 0.0 | 0.00 Modify | 0.19175 | 0.19175 | 0.19175 | 0.0 | 0.39 Other | | 0.01955 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311612.0 ave 311612 max 311612 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311612 Ave neighs/atom = 77.903000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.723937061687, Press = -6.07781866494921 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -13891.367 -13891.367 -14032.672 -14032.672 273.36383 273.36383 47763.969 47763.969 995.30717 995.30717 10000 -13894.766 -13894.766 -14035.058 -14035.058 271.40382 271.40382 47830.76 47830.76 -1068.1791 -1068.1791 Loop time of 48.881 on 1 procs for 1000 steps with 4000 atoms Performance: 1.768 ns/day, 13.578 hours/ns, 20.458 timesteps/s 92.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.625 | 48.625 | 48.625 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040308 | 0.040308 | 0.040308 | 0.0 | 0.08 Output | 3.38e-05 | 3.38e-05 | 3.38e-05 | 0.0 | 0.00 Modify | 0.19629 | 0.19629 | 0.19629 | 0.0 | 0.40 Other | | 0.01958 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311708.0 ave 311708 max 311708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311708 Ave neighs/atom = 77.927000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.962207269128, Press = -1.49945932948298 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -13894.766 -13894.766 -14035.058 -14035.058 271.40382 271.40382 47830.76 47830.76 -1068.1791 -1068.1791 11000 -13895.88 -13895.88 -14035.241 -14035.241 269.60362 269.60362 47811.554 47811.554 -281.03233 -281.03233 Loop time of 48.5071 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.474 hours/ns, 20.616 timesteps/s 93.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.269 | 48.269 | 48.269 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040045 | 0.040045 | 0.040045 | 0.0 | 0.08 Output | 3.33e-05 | 3.33e-05 | 3.33e-05 | 0.0 | 0.00 Modify | 0.17789 | 0.17789 | 0.17789 | 0.0 | 0.37 Other | | 0.0198 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311642.0 ave 311642 max 311642 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311642 Ave neighs/atom = 77.910500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.864083833502, Press = 9.1195856119413 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -13895.88 -13895.88 -14035.241 -14035.241 269.60362 269.60362 47811.554 47811.554 -281.03233 -281.03233 12000 -13890.318 -13890.318 -14030.32 -14030.32 270.84307 270.84307 47756.402 47756.402 1011.6383 1011.6383 Loop time of 48.2054 on 1 procs for 1000 steps with 4000 atoms Performance: 1.792 ns/day, 13.390 hours/ns, 20.745 timesteps/s 93.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.947 | 47.947 | 47.947 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040444 | 0.040444 | 0.040444 | 0.0 | 0.08 Output | 3.53e-05 | 3.53e-05 | 3.53e-05 | 0.0 | 0.00 Modify | 0.19141 | 0.19141 | 0.19141 | 0.0 | 0.40 Other | | 0.02625 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311678.0 ave 311678 max 311678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311678 Ave neighs/atom = 77.919500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.524510896663, Press = -1.3665418459563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -13890.318 -13890.318 -14030.32 -14030.32 270.84307 270.84307 47756.402 47756.402 1011.6383 1011.6383 13000 -13887.844 -13887.844 -14034.047 -14034.047 282.83926 282.83926 47851.907 47851.907 -1438.5474 -1438.5474 Loop time of 49.0804 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.633 hours/ns, 20.375 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.848 | 48.848 | 48.848 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041651 | 0.041651 | 0.041651 | 0.0 | 0.08 Output | 3.68e-05 | 3.68e-05 | 3.68e-05 | 0.0 | 0.00 Modify | 0.17116 | 0.17116 | 0.17116 | 0.0 | 0.35 Other | | 0.01945 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311628.0 ave 311628 max 311628 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311628 Ave neighs/atom = 77.907000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.515339132026, Press = 2.19879557405046 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -13887.844 -13887.844 -14034.047 -14034.047 282.83926 282.83926 47851.907 47851.907 -1438.5474 -1438.5474 14000 -13894.037 -13894.037 -14036.143 -14036.143 274.91331 274.91331 47779.13 47779.13 542.48175 542.48175 Loop time of 48.3467 on 1 procs for 1000 steps with 4000 atoms Performance: 1.787 ns/day, 13.430 hours/ns, 20.684 timesteps/s 93.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.116 | 48.116 | 48.116 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040185 | 0.040185 | 0.040185 | 0.0 | 0.08 Output | 2.47e-05 | 2.47e-05 | 2.47e-05 | 0.0 | 0.00 Modify | 0.17093 | 0.17093 | 0.17093 | 0.0 | 0.35 Other | | 0.01983 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311576.0 ave 311576 max 311576 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311576 Ave neighs/atom = 77.894000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.642809639512, Press = 2.44970818360553 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -13894.037 -13894.037 -14036.143 -14036.143 274.91331 274.91331 47779.13 47779.13 542.48175 542.48175 15000 -13888.282 -13888.282 -14030.083 -14030.083 274.32376 274.32376 47814.562 47814.562 -473.49111 -473.49111 Loop time of 47.9198 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.311 hours/ns, 20.868 timesteps/s 94.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.65 | 47.65 | 47.65 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040731 | 0.040731 | 0.040731 | 0.0 | 0.08 Output | 3.77e-05 | 3.77e-05 | 3.77e-05 | 0.0 | 0.00 Modify | 0.2091 | 0.2091 | 0.2091 | 0.0 | 0.44 Other | | 0.01976 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311664.0 ave 311664 max 311664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311664 Ave neighs/atom = 77.916000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.722350208673, Press = 0.64563240407035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -13888.282 -13888.282 -14030.083 -14030.083 274.32376 274.32376 47814.562 47814.562 -473.49111 -473.49111 16000 -13889.6 -13889.6 -14031.584 -14031.584 274.67799 274.67799 47795.822 47795.822 177.35115 177.35115 Loop time of 47.1626 on 1 procs for 1000 steps with 4000 atoms Performance: 1.832 ns/day, 13.101 hours/ns, 21.203 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.931 | 46.931 | 46.931 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040857 | 0.040857 | 0.040857 | 0.0 | 0.09 Output | 3.45e-05 | 3.45e-05 | 3.45e-05 | 0.0 | 0.00 Modify | 0.17128 | 0.17128 | 0.17128 | 0.0 | 0.36 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311578.0 ave 311578 max 311578 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311578 Ave neighs/atom = 77.894500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.702742918929, Press = 3.15248980688713 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -13889.6 -13889.6 -14031.584 -14031.584 274.67799 274.67799 47795.822 47795.822 177.35115 177.35115 17000 -13891.723 -13891.723 -14031.881 -14031.881 271.14665 271.14665 47770.867 47770.867 919.4154 919.4154 Loop time of 49.0792 on 1 procs for 1000 steps with 4000 atoms Performance: 1.760 ns/day, 13.633 hours/ns, 20.375 timesteps/s 91.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.843 | 48.843 | 48.843 | 0.0 | 99.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040384 | 0.040384 | 0.040384 | 0.0 | 0.08 Output | 3.51e-05 | 3.51e-05 | 3.51e-05 | 0.0 | 0.00 Modify | 0.17625 | 0.17625 | 0.17625 | 0.0 | 0.36 Other | | 0.01962 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311614.0 ave 311614 max 311614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311614 Ave neighs/atom = 77.903500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.631568495086, Press = 1.31246168712273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -13891.723 -13891.723 -14031.881 -14031.881 271.14665 271.14665 47770.867 47770.867 919.4154 919.4154 18000 -13894.415 -13894.415 -14032.287 -14032.287 266.722 266.722 47832.564 47832.564 -923.77717 -923.77717 Loop time of 48.5059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.781 ns/day, 13.474 hours/ns, 20.616 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.278 | 48.278 | 48.278 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040306 | 0.040306 | 0.040306 | 0.0 | 0.08 Output | 3.39e-05 | 3.39e-05 | 3.39e-05 | 0.0 | 0.00 Modify | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.35 Other | | 0.01961 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311662.0 ave 311662 max 311662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311662 Ave neighs/atom = 77.915500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.530081721461, Press = -1.55168989719342 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -13894.415 -13894.415 -14032.287 -14032.287 266.722 266.722 47832.564 47832.564 -923.77717 -923.77717 19000 -13892.157 -13892.157 -14032.159 -14032.159 270.84325 270.84325 47825.517 47825.517 -626.72806 -626.72806 Loop time of 48.6784 on 1 procs for 1000 steps with 4000 atoms Performance: 1.775 ns/day, 13.522 hours/ns, 20.543 timesteps/s 92.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 48.45 | 48.45 | 48.45 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040707 | 0.040707 | 0.040707 | 0.0 | 0.08 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.16788 | 0.16788 | 0.16788 | 0.0 | 0.34 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311600.0 ave 311600 max 311600 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311600 Ave neighs/atom = 77.900000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.435895718853, Press = 3.83351836174983 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -13892.157 -13892.157 -14032.159 -14032.159 270.84325 270.84325 47825.517 47825.517 -626.72806 -626.72806 20000 -13892.196 -13892.196 -14033.843 -14033.843 274.02494 274.02494 47754.667 47754.667 1267.9984 1267.9984 Loop time of 47.7608 on 1 procs for 1000 steps with 4000 atoms Performance: 1.809 ns/day, 13.267 hours/ns, 20.938 timesteps/s 94.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.505 | 47.505 | 47.505 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040821 | 0.040821 | 0.040821 | 0.0 | 0.09 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.19502 | 0.19502 | 0.19502 | 0.0 | 0.41 Other | | 0.01958 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311652.0 ave 311652 max 311652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311652 Ave neighs/atom = 77.913000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.413729995423, Press = -0.269249783212403 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -13892.196 -13892.196 -14033.843 -14033.843 274.02494 274.02494 47754.667 47754.667 1267.9984 1267.9984 21000 -13893.221 -13893.221 -14034.16 -14034.16 272.65547 272.65547 47928.073 47928.073 -3531.846 -3531.846 Loop time of 50.0564 on 1 procs for 1000 steps with 4000 atoms Performance: 1.726 ns/day, 13.905 hours/ns, 19.977 timesteps/s 89.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.825 | 49.825 | 49.825 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.042381 | 0.042381 | 0.042381 | 0.0 | 0.08 Output | 6.16e-05 | 6.16e-05 | 6.16e-05 | 0.0 | 0.00 Modify | 0.16896 | 0.16896 | 0.16896 | 0.0 | 0.34 Other | | 0.01967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311682.0 ave 311682 max 311682 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311682 Ave neighs/atom = 77.920500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.509610315028, Press = -2.24640932376286 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -13893.221 -13893.221 -14034.16 -14034.16 272.65547 272.65547 47928.073 47928.073 -3531.846 -3531.846 22000 -13892.295 -13892.295 -14034.96 -14034.96 275.99475 275.99475 47792.733 47792.733 153.22034 153.22034 Loop time of 48.1129 on 1 procs for 1000 steps with 4000 atoms Performance: 1.796 ns/day, 13.365 hours/ns, 20.784 timesteps/s 92.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.855 | 47.855 | 47.855 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039707 | 0.039707 | 0.039707 | 0.0 | 0.08 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.19867 | 0.19867 | 0.19867 | 0.0 | 0.41 Other | | 0.01933 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311534.0 ave 311534 max 311534 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311534 Ave neighs/atom = 77.883500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.492283644856, Press = 3.24267307085158 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -13892.295 -13892.295 -14034.96 -14034.96 275.99475 275.99475 47792.733 47792.733 153.22034 153.22034 23000 -13891.242 -13891.242 -14032.572 -14032.572 273.4139 273.4139 47798.571 47798.571 28.693639 28.693639 Loop time of 49.7059 on 1 procs for 1000 steps with 4000 atoms Performance: 1.738 ns/day, 13.807 hours/ns, 20.118 timesteps/s 91.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 49.477 | 49.477 | 49.477 | 0.0 | 99.54 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040312 | 0.040312 | 0.040312 | 0.0 | 0.08 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16905 | 0.16905 | 0.16905 | 0.0 | 0.34 Other | | 0.01995 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311652.0 ave 311652 max 311652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311652 Ave neighs/atom = 77.913000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.4597930538, Press = -0.107366423748234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -13891.242 -13891.242 -14032.572 -14032.572 273.4139 273.4139 47798.571 47798.571 28.693639 28.693639 24000 -13890.274 -13890.274 -14033.648 -14033.648 277.36656 277.36656 47852.903 47852.903 -1513.9338 -1513.9338 Loop time of 47.9228 on 1 procs for 1000 steps with 4000 atoms Performance: 1.803 ns/day, 13.312 hours/ns, 20.867 timesteps/s 93.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 47.683 | 47.683 | 47.683 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041359 | 0.041359 | 0.041359 | 0.0 | 0.09 Output | 3.2e-05 | 3.2e-05 | 3.2e-05 | 0.0 | 0.00 Modify | 0.17872 | 0.17872 | 0.17872 | 0.0 | 0.37 Other | | 0.01951 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311680.0 ave 311680 max 311680 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311680 Ave neighs/atom = 77.920000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.508832681734, Press = 0.991510080122454 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -13890.274 -13890.274 -14033.648 -14033.648 277.36656 277.36656 47852.903 47852.903 -1513.9338 -1513.9338 25000 -13892.879 -13892.879 -14035.141 -14035.141 275.21501 275.21501 47748.454 47748.454 1365.3934 1365.3934 Loop time of 46.8238 on 1 procs for 1000 steps with 4000 atoms Performance: 1.845 ns/day, 13.007 hours/ns, 21.357 timesteps/s 95.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 46.596 | 46.596 | 46.596 | 0.0 | 99.51 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040452 | 0.040452 | 0.040452 | 0.0 | 0.09 Output | 4.02e-05 | 4.02e-05 | 4.02e-05 | 0.0 | 0.00 Modify | 0.16718 | 0.16718 | 0.16718 | 0.0 | 0.36 Other | | 0.01999 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311614.0 ave 311614 max 311614 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311614 Ave neighs/atom = 77.903500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.521898306723, Press = 3.06778066822898 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -13892.879 -13892.879 -14035.141 -14035.141 275.21501 275.21501 47748.454 47748.454 1365.3934 1365.3934 26000 -13894.429 -13894.429 -14033.138 -14033.138 268.34316 268.34316 47794.411 47794.411 189.1238 189.1238 Loop time of 44.9837 on 1 procs for 1000 steps with 4000 atoms Performance: 1.921 ns/day, 12.495 hours/ns, 22.230 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.758 | 44.758 | 44.758 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040289 | 0.040289 | 0.040289 | 0.0 | 0.09 Output | 3.7e-05 | 3.7e-05 | 3.7e-05 | 0.0 | 0.00 Modify | 0.16622 | 0.16622 | 0.16622 | 0.0 | 0.37 Other | | 0.01967 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311742.0 ave 311742 max 311742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311742 Ave neighs/atom = 77.935500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.511292384318, Press = -0.633949049412816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -13894.429 -13894.429 -14033.138 -14033.138 268.34316 268.34316 47794.411 47794.411 189.1238 189.1238 27000 -13892.248 -13892.248 -14031.641 -14031.641 269.66546 269.66546 47810.949 47810.949 -419.41394 -419.41394 Loop time of 44.6378 on 1 procs for 1000 steps with 4000 atoms Performance: 1.936 ns/day, 12.399 hours/ns, 22.403 timesteps/s 98.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.413 | 44.413 | 44.413 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03965 | 0.03965 | 0.03965 | 0.0 | 0.09 Output | 3.74e-05 | 3.74e-05 | 3.74e-05 | 0.0 | 0.00 Modify | 0.16559 | 0.16559 | 0.16559 | 0.0 | 0.37 Other | | 0.01931 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311644.0 ave 311644 max 311644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311644 Ave neighs/atom = 77.911000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.574779794727, Press = 0.941467250981274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -13892.248 -13892.248 -14031.641 -14031.641 269.66546 269.66546 47810.949 47810.949 -419.41394 -419.41394 28000 -13890.547 -13890.547 -14033.326 -14033.326 276.21671 276.21671 47802.172 47802.172 -59.083351 -59.083351 Loop time of 44.5066 on 1 procs for 1000 steps with 4000 atoms Performance: 1.941 ns/day, 12.363 hours/ns, 22.469 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.267 | 44.267 | 44.267 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.053709 | 0.053709 | 0.053709 | 0.0 | 0.12 Output | 3.16e-05 | 3.16e-05 | 3.16e-05 | 0.0 | 0.00 Modify | 0.16459 | 0.16459 | 0.16459 | 0.0 | 0.37 Other | | 0.02094 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311634.0 ave 311634 max 311634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311634 Ave neighs/atom = 77.908500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.606378212681, Press = 1.23419716324049 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -13890.547 -13890.547 -14033.326 -14033.326 276.21671 276.21671 47802.172 47802.172 -59.083351 -59.083351 29000 -13898.37 -13898.37 -14038.217 -14038.217 270.54294 270.54294 47762.65 47762.65 958.88595 958.88595 Loop time of 44.0617 on 1 procs for 1000 steps with 4000 atoms Performance: 1.961 ns/day, 12.239 hours/ns, 22.695 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.839 | 43.839 | 43.839 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039548 | 0.039548 | 0.039548 | 0.0 | 0.09 Output | 3.4e-05 | 3.4e-05 | 3.4e-05 | 0.0 | 0.00 Modify | 0.16422 | 0.16422 | 0.16422 | 0.0 | 0.37 Other | | 0.01923 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311616.0 ave 311616 max 311616 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311616 Ave neighs/atom = 77.904000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.53682450732, Press = 1.21544825704416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -13898.37 -13898.37 -14038.217 -14038.217 270.54294 270.54294 47762.65 47762.65 958.88595 958.88595 30000 -13892.524 -13892.524 -14034.997 -14034.997 275.62384 275.62384 47794.476 47794.476 84.425365 84.425365 Loop time of 44.7398 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.428 hours/ns, 22.351 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.515 | 44.515 | 44.515 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.03958 | 0.03958 | 0.03958 | 0.0 | 0.09 Output | 8.37e-05 | 8.37e-05 | 8.37e-05 | 0.0 | 0.00 Modify | 0.16557 | 0.16557 | 0.16557 | 0.0 | 0.37 Other | | 0.01935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311736.0 ave 311736 max 311736 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311736 Ave neighs/atom = 77.934000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.496921624289, Press = -1.07229358124839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -13892.524 -13892.524 -14034.997 -14034.997 275.62384 275.62384 47794.476 47794.476 84.425365 84.425365 31000 -13892.079 -13892.079 -14035.882 -14035.882 278.19693 278.19693 47851.693 47851.693 -1376.1731 -1376.1731 Loop time of 44.7469 on 1 procs for 1000 steps with 4000 atoms Performance: 1.931 ns/day, 12.430 hours/ns, 22.348 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.521 | 44.521 | 44.521 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040157 | 0.040157 | 0.040157 | 0.0 | 0.09 Output | 3.5e-05 | 3.5e-05 | 3.5e-05 | 0.0 | 0.00 Modify | 0.16666 | 0.16666 | 0.16666 | 0.0 | 0.37 Other | | 0.01937 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311664.0 ave 311664 max 311664 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311664 Ave neighs/atom = 77.916000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.433979502348, Press = 1.51451091061811 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -13892.079 -13892.079 -14035.882 -14035.882 278.19693 278.19693 47851.693 47851.693 -1376.1731 -1376.1731 32000 -13898.327 -13898.327 -14036.717 -14036.717 267.72506 267.72506 47719.764 47719.764 2064.2445 2064.2445 Loop time of 44.0836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.960 ns/day, 12.245 hours/ns, 22.684 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.854 | 43.854 | 43.854 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045964 | 0.045964 | 0.045964 | 0.0 | 0.10 Output | 5.6e-05 | 5.6e-05 | 5.6e-05 | 0.0 | 0.00 Modify | 0.16467 | 0.16467 | 0.16467 | 0.0 | 0.37 Other | | 0.01922 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311634.0 ave 311634 max 311634 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311634 Ave neighs/atom = 77.908500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.388287735654, Press = 1.48663357505839 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -13898.327 -13898.327 -14036.717 -14036.717 267.72506 267.72506 47719.764 47719.764 2064.2445 2064.2445 33000 -13893.086 -13893.086 -14035.331 -14035.331 275.18196 275.18196 47807.854 47807.854 -151.34369 -151.34369 Loop time of 44.4763 on 1 procs for 1000 steps with 4000 atoms Performance: 1.943 ns/day, 12.355 hours/ns, 22.484 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.249 | 44.249 | 44.249 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.041447 | 0.041447 | 0.041447 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.1662 | 0.1662 | 0.1662 | 0.0 | 0.37 Other | | 0.0197 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311706.0 ave 311706 max 311706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311706 Ave neighs/atom = 77.926500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.34477243718, Press = -0.265750784376337 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -13893.086 -13893.086 -14035.331 -14035.331 275.18196 275.18196 47807.854 47807.854 -151.34369 -151.34369 34000 -13888.045 -13888.045 -14032.361 -14032.361 279.18843 279.18843 47824.76 47824.76 -778.07223 -778.07223 Loop time of 44.7765 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.438 hours/ns, 22.333 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.551 | 44.551 | 44.551 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039743 | 0.039743 | 0.039743 | 0.0 | 0.09 Output | 3.63e-05 | 3.63e-05 | 3.63e-05 | 0.0 | 0.00 Modify | 0.16654 | 0.16654 | 0.16654 | 0.0 | 0.37 Other | | 0.01934 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311626.0 ave 311626 max 311626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311626 Ave neighs/atom = 77.906500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.377925288368, Press = 1.14042544491977 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -13888.045 -13888.045 -14032.361 -14032.361 279.18843 279.18843 47824.76 47824.76 -778.07223 -778.07223 35000 -13890.655 -13890.655 -14030.929 -14030.929 271.3691 271.3691 47770.72 47770.72 610.03572 610.03572 Loop time of 44.6683 on 1 procs for 1000 steps with 4000 atoms Performance: 1.934 ns/day, 12.408 hours/ns, 22.387 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.44 | 44.44 | 44.44 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039887 | 0.039887 | 0.039887 | 0.0 | 0.09 Output | 3.23e-05 | 3.23e-05 | 3.23e-05 | 0.0 | 0.00 Modify | 0.16896 | 0.16896 | 0.16896 | 0.0 | 0.38 Other | | 0.01949 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311632.0 ave 311632 max 311632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311632 Ave neighs/atom = 77.908000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.396107753283, Press = 0.483377594384927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -13890.655 -13890.655 -14030.929 -14030.929 271.3691 271.3691 47770.72 47770.72 610.03572 610.03572 36000 -13894.022 -13894.022 -14032.881 -14032.881 268.63243 268.63243 47809.413 47809.413 -330.16289 -330.16289 Loop time of 44.1898 on 1 procs for 1000 steps with 4000 atoms Performance: 1.955 ns/day, 12.275 hours/ns, 22.630 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 43.96 | 43.96 | 43.96 | 0.0 | 99.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039792 | 0.039792 | 0.039792 | 0.0 | 0.09 Output | 2.78e-05 | 2.78e-05 | 2.78e-05 | 0.0 | 0.00 Modify | 0.17073 | 0.17073 | 0.17073 | 0.0 | 0.39 Other | | 0.01942 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311610.0 ave 311610 max 311610 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311610 Ave neighs/atom = 77.902500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.352276137574, Press = 0.210486075134336 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -13894.022 -13894.022 -14032.881 -14032.881 268.63243 268.63243 47809.413 47809.413 -330.16289 -330.16289 37000 -13893.838 -13893.838 -14033.563 -14033.563 270.30676 270.30676 47804.852 47804.852 -188.69 -188.69 Loop time of 44.2879 on 1 procs for 1000 steps with 4000 atoms Performance: 1.951 ns/day, 12.302 hours/ns, 22.580 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.061 | 44.061 | 44.061 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040044 | 0.040044 | 0.040044 | 0.0 | 0.09 Output | 3.22e-05 | 3.22e-05 | 3.22e-05 | 0.0 | 0.00 Modify | 0.16784 | 0.16784 | 0.16784 | 0.0 | 0.38 Other | | 0.01935 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311644.0 ave 311644 max 311644 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311644 Ave neighs/atom = 77.911000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.343097837975, Press = 1.866121945897 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -13893.838 -13893.838 -14033.563 -14033.563 270.30676 270.30676 47804.852 47804.852 -188.69 -188.69 38000 -13891.652 -13891.652 -14035.472 -14035.472 278.22937 278.22937 47711.245 47711.245 2379.7797 2379.7797 Loop time of 45.0048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.920 ns/day, 12.501 hours/ns, 22.220 timesteps/s 98.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.779 | 44.779 | 44.779 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039742 | 0.039742 | 0.039742 | 0.0 | 0.09 Output | 3.57e-05 | 3.57e-05 | 3.57e-05 | 0.0 | 0.00 Modify | 0.16658 | 0.16658 | 0.16658 | 0.0 | 0.37 Other | | 0.01947 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311672.0 ave 311672 max 311672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311672 Ave neighs/atom = 77.918000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.278241953075, Press = 0.366152540855647 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -13891.652 -13891.652 -14035.472 -14035.472 278.22937 278.22937 47711.245 47711.245 2379.7797 2379.7797 39000 -13890.361 -13890.361 -14031.756 -14031.756 273.53799 273.53799 47847.775 47847.775 -1236.4396 -1236.4396 Loop time of 44.9295 on 1 procs for 1000 steps with 4000 atoms Performance: 1.923 ns/day, 12.480 hours/ns, 22.257 timesteps/s 98.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.702 | 44.702 | 44.702 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040109 | 0.040109 | 0.040109 | 0.0 | 0.09 Output | 3.18e-05 | 3.18e-05 | 3.18e-05 | 0.0 | 0.00 Modify | 0.16556 | 0.16556 | 0.16556 | 0.0 | 0.37 Other | | 0.02137 | | | 0.05 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311760.0 ave 311760 max 311760 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311760 Ave neighs/atom = 77.940000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.246961349146, Press = -0.941643585166389 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -13890.361 -13890.361 -14031.756 -14031.756 273.53799 273.53799 47847.775 47847.775 -1236.4396 -1236.4396 40000 -13893.972 -13893.972 -14032.489 -14032.489 267.97096 267.97096 47827.456 47827.456 -613.44992 -613.44992 Loop time of 44.768 on 1 procs for 1000 steps with 4000 atoms Performance: 1.930 ns/day, 12.436 hours/ns, 22.337 timesteps/s 98.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.54 | 44.54 | 44.54 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040261 | 0.040261 | 0.040261 | 0.0 | 0.09 Output | 4.1e-05 | 4.1e-05 | 4.1e-05 | 0.0 | 0.00 Modify | 0.16796 | 0.16796 | 0.16796 | 0.0 | 0.38 Other | | 0.01961 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311586.0 ave 311586 max 311586 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311586 Ave neighs/atom = 77.896500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.267690884271, Press = 1.07262139988563 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -13893.972 -13893.972 -14032.489 -14032.489 267.97096 267.97096 47827.456 47827.456 -613.44992 -613.44992 41000 -13894.184 -13894.184 -14033.836 -14033.836 270.16563 270.16563 47773.778 47773.778 800.17176 800.17176 Loop time of 44.8766 on 1 procs for 1000 steps with 4000 atoms Performance: 1.925 ns/day, 12.466 hours/ns, 22.283 timesteps/s 98.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.65 | 44.65 | 44.65 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039804 | 0.039804 | 0.039804 | 0.0 | 0.09 Output | 3.72e-05 | 3.72e-05 | 3.72e-05 | 0.0 | 0.00 Modify | 0.16691 | 0.16691 | 0.16691 | 0.0 | 0.37 Other | | 0.01946 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311632.0 ave 311632 max 311632 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311632 Ave neighs/atom = 77.908000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.313217393244, Press = 0.639527692092181 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -13894.184 -13894.184 -14033.836 -14033.836 270.16563 270.16563 47773.778 47773.778 800.17176 800.17176 42000 -13887.961 -13887.961 -14033.729 -14033.729 281.99926 281.99926 47797.853 47797.853 196.58795 196.58795 Loop time of 44.3982 on 1 procs for 1000 steps with 4000 atoms Performance: 1.946 ns/day, 12.333 hours/ns, 22.523 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.149 | 44.149 | 44.149 | 0.0 | 99.44 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054951 | 0.054951 | 0.054951 | 0.0 | 0.12 Output | 3.46e-05 | 3.46e-05 | 3.46e-05 | 0.0 | 0.00 Modify | 0.17456 | 0.17456 | 0.17456 | 0.0 | 0.39 Other | | 0.01954 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311688.0 ave 311688 max 311688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311688 Ave neighs/atom = 77.922000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.344346262665, Press = -0.27464281779006 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -13887.961 -13887.961 -14033.729 -14033.729 281.99926 281.99926 47797.853 47797.853 196.58795 196.58795 43000 -13891.629 -13891.629 -14034.966 -14034.966 277.29593 277.29593 47896.703 47896.703 -2595.3377 -2595.3377 Loop time of 44.3836 on 1 procs for 1000 steps with 4000 atoms Performance: 1.947 ns/day, 12.329 hours/ns, 22.531 timesteps/s 98.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 44.161 | 44.161 | 44.161 | 0.0 | 99.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.039381 | 0.039381 | 0.039381 | 0.0 | 0.09 Output | 3.54e-05 | 3.54e-05 | 3.54e-05 | 0.0 | 0.00 Modify | 0.16434 | 0.16434 | 0.16434 | 0.0 | 0.37 Other | | 0.01927 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311652.0 ave 311652 max 311652 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311652 Ave neighs/atom = 77.913000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.340732066821, Press = 1.50775392316443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -13891.629 -13891.629 -14034.966 -14034.966 277.29593 277.29593 47896.703 47896.703 -2595.3377 -2595.3377 44000 -13895.038 -13895.038 -14035.334 -14035.334 271.41248 271.41248 47739.066 47739.066 1518.676 1518.676 Loop time of 53.4593 on 1 procs for 1000 steps with 4000 atoms Performance: 1.616 ns/day, 14.850 hours/ns, 18.706 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.129 | 53.129 | 53.129 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040628 | 0.040628 | 0.040628 | 0.0 | 0.08 Output | 7.01e-05 | 7.01e-05 | 7.01e-05 | 0.0 | 0.00 Modify | 0.24902 | 0.24902 | 0.24902 | 0.0 | 0.47 Other | | 0.0402 | | | 0.08 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311648.0 ave 311648 max 311648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311648 Ave neighs/atom = 77.912000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.339279468921, Press = 1.13694595117804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -13895.038 -13895.038 -14035.334 -14035.334 271.41248 271.41248 47739.066 47739.066 1518.676 1518.676 45000 -13892.146 -13892.146 -14031.281 -14031.281 269.16463 269.16463 47820.882 47820.882 -352.7218 -352.7218 Loop time of 52.9325 on 1 procs for 1000 steps with 4000 atoms Performance: 1.632 ns/day, 14.703 hours/ns, 18.892 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.682 | 52.682 | 52.682 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04066 | 0.04066 | 0.04066 | 0.0 | 0.08 Output | 3.71e-05 | 3.71e-05 | 3.71e-05 | 0.0 | 0.00 Modify | 0.18999 | 0.18999 | 0.18999 | 0.0 | 0.36 Other | | 0.02027 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311672.0 ave 311672 max 311672 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311672 Ave neighs/atom = 77.918000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.308852899884, Press = -0.210127923262709 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -13892.146 -13892.146 -14031.281 -14031.281 269.16463 269.16463 47820.882 47820.882 -352.7218 -352.7218 46000 -13894.899 -13894.899 -14035.122 -14035.122 271.27074 271.27074 47842.033 47842.033 -979.8803 -979.8803 Loop time of 53.8048 on 1 procs for 1000 steps with 4000 atoms Performance: 1.606 ns/day, 14.946 hours/ns, 18.586 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.565 | 53.565 | 53.565 | 0.0 | 99.55 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049689 | 0.049689 | 0.049689 | 0.0 | 0.09 Output | 2.88e-05 | 2.88e-05 | 2.88e-05 | 0.0 | 0.00 Modify | 0.17041 | 0.17041 | 0.17041 | 0.0 | 0.32 Other | | 0.01995 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311640.0 ave 311640 max 311640 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311640 Ave neighs/atom = 77.910000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.265825324772, Press = 0.37709002080094 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -13894.899 -13894.899 -14035.122 -14035.122 271.27074 271.27074 47842.033 47842.033 -979.8803 -979.8803 47000 -13894.37 -13894.37 -14033.231 -14033.231 268.63505 268.63505 47786.866 47786.866 495.50189 495.50189 Loop time of 53.8938 on 1 procs for 1000 steps with 4000 atoms Performance: 1.603 ns/day, 14.970 hours/ns, 18.555 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.609 | 53.609 | 53.609 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040671 | 0.040671 | 0.040671 | 0.0 | 0.08 Output | 2.92e-05 | 2.92e-05 | 2.92e-05 | 0.0 | 0.00 Modify | 0.2046 | 0.2046 | 0.2046 | 0.0 | 0.38 Other | | 0.03989 | | | 0.07 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311706.0 ave 311706 max 311706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311706 Ave neighs/atom = 77.926500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.295948270855, Press = 0.486405703300588 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -13894.37 -13894.37 -14033.231 -14033.231 268.63505 268.63505 47786.866 47786.866 495.50189 495.50189 48000 -13890.627 -13890.627 -14034.502 -14034.502 278.33593 278.33593 47798.962 47798.962 272.20941 272.20941 Loop time of 55.1447 on 1 procs for 1000 steps with 4000 atoms Performance: 1.567 ns/day, 15.318 hours/ns, 18.134 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 54.863 | 54.863 | 54.863 | 0.0 | 99.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065834 | 0.065834 | 0.065834 | 0.0 | 0.12 Output | 3.69e-05 | 3.69e-05 | 3.69e-05 | 0.0 | 0.00 Modify | 0.19574 | 0.19574 | 0.19574 | 0.0 | 0.35 Other | | 0.0199 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311648.0 ave 311648 max 311648 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311648 Ave neighs/atom = 77.912000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.326191344178, Press = -0.600461469277067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -13890.627 -13890.627 -14034.502 -14034.502 278.33593 278.33593 47798.962 47798.962 272.20941 272.20941 49000 -13892.809 -13892.809 -14033.381 -14033.381 271.9477 271.9477 47846.427 47846.427 -1294.1168 -1294.1168 Loop time of 52.5706 on 1 procs for 1000 steps with 4000 atoms Performance: 1.644 ns/day, 14.603 hours/ns, 19.022 timesteps/s 85.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 52.212 | 52.212 | 52.212 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080005 | 0.080005 | 0.080005 | 0.0 | 0.15 Output | 3.65e-05 | 3.65e-05 | 3.65e-05 | 0.0 | 0.00 Modify | 0.24823 | 0.24823 | 0.24823 | 0.0 | 0.47 Other | | 0.03025 | | | 0.06 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311698.0 ave 311698 max 311698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311698 Ave neighs/atom = 77.924500 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.331744758198, Press = 1.29979535998774 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -13892.809 -13892.809 -14033.381 -14033.381 271.9477 271.9477 47846.427 47846.427 -1294.1168 -1294.1168 50000 -13891.312 -13891.312 -14034.085 -14034.085 276.20361 276.20361 47753.425 47753.425 1343.028 1343.028 Loop time of 54.0385 on 1 procs for 1000 steps with 4000 atoms Performance: 1.599 ns/day, 15.011 hours/ns, 18.505 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.748 | 53.748 | 53.748 | 0.0 | 99.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040697 | 0.040697 | 0.040697 | 0.0 | 0.08 Output | 3.32e-05 | 3.32e-05 | 3.32e-05 | 0.0 | 0.00 Modify | 0.22977 | 0.22977 | 0.22977 | 0.0 | 0.43 Other | | 0.01953 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311608.0 ave 311608 max 311608 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311608 Ave neighs/atom = 77.902000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 273.360440276797, Press = 0.838588383789217 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 4.613 | 4.613 | 4.613 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -13891.312 -13891.312 -14034.085 -14034.085 276.20361 276.20361 47753.425 47753.425 1343.028 1343.028 51000 -13893.108 -13893.108 -14034.567 -14034.567 273.66332 273.66332 47823.436 47823.436 -578.27419 -578.27419 Loop time of 53.4456 on 1 procs for 1000 steps with 4000 atoms Performance: 1.617 ns/day, 14.846 hours/ns, 18.711 timesteps/s 84.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 53.196 | 53.196 | 53.196 | 0.0 | 99.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.040592 | 0.040592 | 0.040592 | 0.0 | 0.08 Output | 3.43e-05 | 3.43e-05 | 3.43e-05 | 0.0 | 0.00 Modify | 0.1889 | 0.1889 | 0.1889 | 0.0 | 0.35 Other | | 0.01996 | | | 0.04 Nlocal: 4000.00 ave 4000 max 4000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5841.00 ave 5841 max 5841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 311700.0 ave 311700 max 311700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 311700 Ave neighs/atom = 77.925000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 47801.328073313 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0