# Variables that can be adjusted by kim-lammps-preprocessor to switch unit sets for # Simulator Models variable _u_distance equal 1.0 variable _u_energy equal 1.0 variable _u_mass equal 1.0 variable _u_time equal 1.0 variable _u_pressure equal 1.0 variable _u_temperature equal 1.0 # This line may be swapped out by kim-lammps-preprocessor if running against a Simulator # Model whose atom_style is not 'atomic' atom_style atomic # periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.863645762205124*${_u_distance} variable latticeconst_converted equal 2.863645762205124*1 lattice bcc ${latticeconst_converted} lattice bcc 2.86364576220512 Lattice spacing in x,y,z = 2.86365 2.86365 2.86365 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.6365 28.6365 28.6365) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000300884 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 # specify which KIM Model to use pair_style meam/c pair_coeff * * ./SM_531038274471_000-files/b'FeTiClibrary.meam' Fe Ti C ./SM_531038274471_000-files/b'FeTiC.meam' Fe mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23483.232719831 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*${_u_distance}) variable V0_metal equal 23483.232719831/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23483.232719831*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23483.232719831 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 253.15*${_u_temperature} variable temp_converted equal 253.15*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 253.15 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 253.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 253.15 253.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_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 "253.15 - 0.2" variable T_up equal "253.15 + 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 = 6.8 ghost atom cutoff = 6.8 binsize = 3.4, bins = 9 9 9 2 neighbor lists, perpetual/occasional/extra = 2 0 0 (1) pair meam/c, perpetual attributes: full, newton on pair build: full/bin/atomonly stencil: full/bin/3d bin: standard (2) pair meam/c, perpetual, half/full from (1) attributes: half, newton on pair build: halffull/newton stencil: none bin: none Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -8515.0077 -8515.0077 -8580.4194 -8580.4194 253.15 253.15 23483.233 23483.233 2975.2292 2975.2292 1000 -8447.1047 -8447.1047 -8509.9445 -8509.9445 243.19634 243.19634 23735.877 23735.877 -2921.4255 -2921.4255 Loop time of 292.296 on 1 procs for 1000 steps with 2000 atoms Performance: 0.296 ns/day, 81.193 hours/ns, 3.421 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 291.85 | 291.85 | 291.85 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.16504 | 0.16504 | 0.16504 | 0.0 | 0.06 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.24259 | 0.24259 | 0.24259 | 0.0 | 0.08 Other | | 0.03611 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112000 ave 112000 max 112000 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224000 ave 224000 max 224000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224000 Ave neighs/atom = 112 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -8447.1047 -8447.1047 -8509.9445 -8509.9445 243.19634 243.19634 23735.877 23735.877 -2921.4255 -2921.4255 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.43333 247.43333 23655.988 23655.988 2625.713 2625.713 Loop time of 284.511 on 1 procs for 1000 steps with 2000 atoms Performance: 0.304 ns/day, 79.031 hours/ns, 3.515 timesteps/s 24.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 284.09 | 284.09 | 284.09 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066562 | 0.066562 | 0.066562 | 0.0 | 0.02 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.3459 | 0.3459 | 0.3459 | 0.0 | 0.12 Other | | 0.01244 | | | 0.00 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112082 ave 112082 max 112082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224164 ave 224164 max 224164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224164 Ave neighs/atom = 112.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -8447.1338 -8447.1338 -8511.0683 -8511.0683 247.43333 247.43333 23655.988 23655.988 2625.713 2625.713 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10539 255.10539 23702.663 23702.663 -1090.7535 -1090.7535 Loop time of 280.74 on 1 procs for 1000 steps with 2000 atoms Performance: 0.308 ns/day, 77.983 hours/ns, 3.562 timesteps/s 24.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 280.23 | 280.23 | 280.23 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11518 | 0.11518 | 0.11518 | 0.0 | 0.04 Output | 8.6069e-05 | 8.6069e-05 | 8.6069e-05 | 0.0 | 0.00 Modify | 0.33337 | 0.33337 | 0.33337 | 0.0 | 0.12 Other | | 0.06231 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112091 ave 112091 max 112091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -8448.3831 -8448.3831 -8514.3001 -8514.3001 255.10539 255.10539 23702.663 23702.663 -1090.7535 -1090.7535 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53461 250.53461 23683.896 23683.896 771.8059 771.8059 Loop time of 261.759 on 1 procs for 1000 steps with 2000 atoms Performance: 0.330 ns/day, 72.711 hours/ns, 3.820 timesteps/s 26.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 261.24 | 261.24 | 261.24 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.082826 | 0.082826 | 0.082826 | 0.0 | 0.03 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.40655 | 0.40655 | 0.40655 | 0.0 | 0.16 Other | | 0.03222 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112066 ave 112066 max 112066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224132 ave 224132 max 224132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224132 Ave neighs/atom = 112.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -8445.9179 -8445.9179 -8510.6538 -8510.6538 250.53461 250.53461 23683.896 23683.896 771.8059 771.8059 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.939981 78.939981 Loop time of 251.157 on 1 procs for 1000 steps with 2000 atoms Performance: 0.344 ns/day, 69.766 hours/ns, 3.982 timesteps/s 27.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 250.71 | 250.71 | 250.71 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13651 | 0.13651 | 0.13651 | 0.0 | 0.05 Output | 0.020099 | 0.020099 | 0.020099 | 0.0 | 0.01 Modify | 0.25775 | 0.25775 | 0.25775 | 0.0 | 0.10 Other | | 0.03201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112065 ave 112065 max 112065 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 112.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.697453989182, Press = -297.279040335722 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -8449.0329 -8449.0329 -8513.471 -8513.471 249.38185 249.38185 23686.114 23686.114 78.939981 78.939981 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02154 243.02154 23676.153 23676.153 1482.5473 1482.5473 Loop time of 233.751 on 1 procs for 1000 steps with 2000 atoms Performance: 0.370 ns/day, 64.931 hours/ns, 4.278 timesteps/s 29.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 233.2 | 233.2 | 233.2 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077054 | 0.077054 | 0.077054 | 0.0 | 0.03 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.46118 | 0.46118 | 0.46118 | 0.0 | 0.20 Other | | 0.01207 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112084 ave 112084 max 112084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224168 ave 224168 max 224168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224168 Ave neighs/atom = 112.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 251.627215732125, Press = -2.25695535300376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -8446.9742 -8446.9742 -8509.7688 -8509.7688 243.02154 243.02154 23676.153 23676.153 1482.5473 1482.5473 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15096 257.15096 23717.085 23717.085 -1907.1348 -1907.1348 Loop time of 200.948 on 1 procs for 1000 steps with 2000 atoms Performance: 0.430 ns/day, 55.819 hours/ns, 4.976 timesteps/s 34.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 200.7 | 200.7 | 200.7 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025921 | 0.025921 | 0.025921 | 0.0 | 0.01 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.19018 | 0.19018 | 0.19018 | 0.0 | 0.09 Other | | 0.03192 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112091 ave 112091 max 112091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.702029788762, Press = -37.4150209635083 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -8447.2576 -8447.2576 -8513.7031 -8513.7031 257.15096 257.15096 23717.085 23717.085 -1907.1348 -1907.1348 8000 -8446.7616 -8446.7616 -8513.4688 -8513.4688 258.16372 258.16372 23687.424 23687.424 156.65656 156.65656 Loop time of 192.883 on 1 procs for 1000 steps with 2000 atoms Performance: 0.448 ns/day, 53.579 hours/ns, 5.184 timesteps/s 35.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 192.53 | 192.53 | 192.53 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04606 | 0.04606 | 0.04606 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.29105 | 0.29105 | 0.29105 | 0.0 | 0.15 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112060 ave 112060 max 112060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224120 ave 224120 max 224120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224120 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.307739244533, Press = 23.3305874963295 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -8446.7616 -8446.7616 -8513.4688 -8513.4688 258.16372 258.16372 23687.424 23687.424 156.65656 156.65656 9000 -8445.6067 -8445.6067 -8512.5475 -8512.5475 259.06785 259.06785 23681.249 23681.249 729.14839 729.14839 Loop time of 178.59 on 1 procs for 1000 steps with 2000 atoms Performance: 0.484 ns/day, 49.608 hours/ns, 5.599 timesteps/s 38.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 178.19 | 178.19 | 178.19 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.066287 | 0.066287 | 0.066287 | 0.0 | 0.04 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.31803 | 0.31803 | 0.31803 | 0.0 | 0.18 Other | | 0.01214 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112074 ave 112074 max 112074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224148 ave 224148 max 224148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224148 Ave neighs/atom = 112.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.076295749668, Press = -16.9012654803925 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -8445.6067 -8445.6067 -8512.5475 -8512.5475 259.06785 259.06785 23681.249 23681.249 729.14839 729.14839 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.281 23711.281 -1152.5666 -1152.5666 Loop time of 167.995 on 1 procs for 1000 steps with 2000 atoms Performance: 0.514 ns/day, 46.665 hours/ns, 5.953 timesteps/s 41.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 167.59 | 167.59 | 167.59 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076419 | 0.076419 | 0.076419 | 0.0 | 0.05 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.28103 | 0.28103 | 0.28103 | 0.0 | 0.17 Other | | 0.05208 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112064 ave 112064 max 112064 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224128 ave 224128 max 224128 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224128 Ave neighs/atom = 112.064 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.177037199281, Press = 3.88439363845341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -8447.7922 -8447.7922 -8510.8849 -8510.8849 244.17532 244.17532 23711.281 23711.281 -1152.5666 -1152.5666 11000 -8450.2645 -8450.2645 -8513.8889 -8513.8889 246.23293 246.23293 23649.241 23649.241 2758.1197 2758.1197 Loop time of 173.419 on 1 procs for 1000 steps with 2000 atoms Performance: 0.498 ns/day, 48.172 hours/ns, 5.766 timesteps/s 39.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 173.12 | 173.12 | 173.12 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025959 | 0.025959 | 0.025959 | 0.0 | 0.01 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.25926 | 0.25926 | 0.25926 | 0.0 | 0.15 Other | | 0.01187 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112069 ave 112069 max 112069 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224138 ave 224138 max 224138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224138 Ave neighs/atom = 112.069 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.158350654535, Press = -1.68971041333834 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -8450.2645 -8450.2645 -8513.8889 -8513.8889 246.23293 246.23293 23649.241 23649.241 2758.1197 2758.1197 12000 -8445.6954 -8445.6954 -8510.6894 -8510.6894 251.53374 251.53374 23723.567 23723.567 -1927.4253 -1927.4253 Loop time of 158.088 on 1 procs for 1000 steps with 2000 atoms Performance: 0.547 ns/day, 43.913 hours/ns, 6.326 timesteps/s 43.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 157.63 | 157.63 | 157.63 | 0.0 | 99.71 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.085894 | 0.085894 | 0.085894 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.29049 | 0.29049 | 0.29049 | 0.0 | 0.18 Other | | 0.08212 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112077 ave 112077 max 112077 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224154 ave 224154 max 224154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224154 Ave neighs/atom = 112.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.958835044087, Press = -4.35215977644411 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -8445.6954 -8445.6954 -8510.6894 -8510.6894 251.53374 251.53374 23723.567 23723.567 -1927.4253 -1927.4253 13000 -8449.4805 -8449.4805 -8514.5299 -8514.5299 251.7478 251.7478 23675.015 23675.015 774.16098 774.16098 Loop time of 145.053 on 1 procs for 1000 steps with 2000 atoms Performance: 0.596 ns/day, 40.293 hours/ns, 6.894 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 144.71 | 144.71 | 144.71 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10523 | 0.10523 | 0.10523 | 0.0 | 0.07 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21089 | 0.21089 | 0.21089 | 0.0 | 0.15 Other | | 0.03187 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112061 ave 112061 max 112061 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224122 ave 224122 max 224122 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224122 Ave neighs/atom = 112.061 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.865068745703, Press = 0.571254551842122 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -8449.4805 -8449.4805 -8514.5299 -8514.5299 251.7478 251.7478 23675.015 23675.015 774.16098 774.16098 14000 -8446.0677 -8446.0677 -8511.3496 -8511.3496 252.64765 252.64765 23698.837 23698.837 -226.4303 -226.4303 Loop time of 137.373 on 1 procs for 1000 steps with 2000 atoms Performance: 0.629 ns/day, 38.159 hours/ns, 7.279 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.1 | 137.1 | 137.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025929 | 0.025929 | 0.025929 | 0.0 | 0.02 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.1915 | 0.1915 | 0.1915 | 0.0 | 0.14 Other | | 0.05219 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112068 ave 112068 max 112068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224136 ave 224136 max 224136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224136 Ave neighs/atom = 112.068 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.67232705772, Press = -2.36373370457262 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -8446.0677 -8446.0677 -8511.3496 -8511.3496 252.64765 252.64765 23698.837 23698.837 -226.4303 -226.4303 15000 -8445.9386 -8445.9386 -8511.8139 -8511.8139 254.94394 254.94394 23692.043 23692.043 130.47146 130.47146 Loop time of 127.289 on 1 procs for 1000 steps with 2000 atoms Performance: 0.679 ns/day, 35.358 hours/ns, 7.856 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.08 | 127.08 | 127.08 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045649 | 0.045649 | 0.045649 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15001 | 0.15001 | 0.15001 | 0.0 | 0.12 Other | | 0.01183 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112074 ave 112074 max 112074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224148 ave 224148 max 224148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224148 Ave neighs/atom = 112.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.596389222437, Press = 0.426983511757548 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -8445.9386 -8445.9386 -8511.8139 -8511.8139 254.94394 254.94394 23692.043 23692.043 130.47146 130.47146 16000 -8445.3179 -8445.3179 -8511.2893 -8511.2893 255.31637 255.31637 23694.665 23694.665 7.3761124 7.3761124 Loop time of 120.429 on 1 procs for 1000 steps with 2000 atoms Performance: 0.717 ns/day, 33.453 hours/ns, 8.304 timesteps/s 56.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 120.22 | 120.22 | 120.22 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06559 | 0.06559 | 0.06559 | 0.0 | 0.05 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.13059 | 0.13059 | 0.13059 | 0.0 | 0.11 Other | | 0.01201 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112076 ave 112076 max 112076 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224152 ave 224152 max 224152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224152 Ave neighs/atom = 112.076 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.585183586478, Press = -4.06829616685804 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -8445.3179 -8445.3179 -8511.2893 -8511.2893 255.31637 255.31637 23694.665 23694.665 7.3761124 7.3761124 17000 -8447.0307 -8447.0307 -8512.9674 -8512.9674 255.18196 255.18196 23693.871 23693.871 -281.64527 -281.64527 Loop time of 134.897 on 1 procs for 1000 steps with 2000 atoms Performance: 0.640 ns/day, 37.471 hours/ns, 7.413 timesteps/s 50.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 134.62 | 134.62 | 134.62 | 0.0 | 99.79 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065587 | 0.065587 | 0.065587 | 0.0 | 0.05 Output | 6.6042e-05 | 6.6042e-05 | 6.6042e-05 | 0.0 | 0.00 Modify | 0.16925 | 0.16925 | 0.16925 | 0.0 | 0.13 Other | | 0.04172 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112082 ave 112082 max 112082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224164 ave 224164 max 224164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224164 Ave neighs/atom = 112.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.873031513548, Press = 4.15731783665118 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -8447.0307 -8447.0307 -8512.9674 -8512.9674 255.18196 255.18196 23693.871 23693.871 -281.64527 -281.64527 18000 -8448.6832 -8448.6832 -8514.0905 -8514.0905 253.13291 253.13291 23675.138 23675.138 875.65083 875.65083 Loop time of 136.258 on 1 procs for 1000 steps with 2000 atoms Performance: 0.634 ns/day, 37.850 hours/ns, 7.339 timesteps/s 50.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 135.93 | 135.93 | 135.93 | 0.0 | 99.76 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065534 | 0.065534 | 0.065534 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.2498 | 0.2498 | 0.2498 | 0.0 | 0.18 Other | | 0.01166 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112067 ave 112067 max 112067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.929092110824, Press = -6.36980272346573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -8448.6832 -8448.6832 -8514.0905 -8514.0905 253.13291 253.13291 23675.138 23675.138 875.65083 875.65083 19000 -8446.4636 -8446.4636 -8511.7034 -8511.7034 252.48479 252.48479 23714.478 23714.478 -1466.8234 -1466.8234 Loop time of 136.409 on 1 procs for 1000 steps with 2000 atoms Performance: 0.633 ns/day, 37.891 hours/ns, 7.331 timesteps/s 50.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 136.18 | 136.18 | 136.18 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065441 | 0.065441 | 0.065441 | 0.0 | 0.05 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.14958 | 0.14958 | 0.14958 | 0.0 | 0.11 Other | | 0.01174 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112066 ave 112066 max 112066 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224132 ave 224132 max 224132 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224132 Ave neighs/atom = 112.066 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.954392276485, Press = 1.81381635232408 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -8446.4636 -8446.4636 -8511.7034 -8511.7034 252.48479 252.48479 23714.478 23714.478 -1466.8234 -1466.8234 20000 -8449.1244 -8449.1244 -8514.5204 -8514.5204 253.08932 253.08932 23658.133 23658.133 2019.1901 2019.1901 Loop time of 117.881 on 1 procs for 1000 steps with 2000 atoms Performance: 0.733 ns/day, 32.745 hours/ns, 8.483 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 117.61 | 117.61 | 117.61 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10571 | 0.10571 | 0.10571 | 0.0 | 0.09 Output | 4.5061e-05 | 4.5061e-05 | 4.5061e-05 | 0.0 | 0.00 Modify | 0.14966 | 0.14966 | 0.14966 | 0.0 | 0.13 Other | | 0.01175 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112063 ave 112063 max 112063 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224126 ave 224126 max 224126 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224126 Ave neighs/atom = 112.063 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.85888614228, Press = -1.85148949475437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -8449.1244 -8449.1244 -8514.5204 -8514.5204 253.08932 253.08932 23658.133 23658.133 2019.1901 2019.1901 21000 -8446.3039 -8446.3039 -8512.3576 -8512.3576 255.63457 255.63457 23710.136 23710.136 -1327.0241 -1327.0241 Loop time of 126.229 on 1 procs for 1000 steps with 2000 atoms Performance: 0.684 ns/day, 35.064 hours/ns, 7.922 timesteps/s 54.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 125.95 | 125.95 | 125.95 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045327 | 0.045327 | 0.045327 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1794 | 0.1794 | 0.1794 | 0.0 | 0.14 Other | | 0.05181 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112078 ave 112078 max 112078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224156 ave 224156 max 224156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224156 Ave neighs/atom = 112.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.845787061748, Press = -1.85543665843652 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -8446.3039 -8446.3039 -8512.3576 -8512.3576 255.63457 255.63457 23710.136 23710.136 -1327.0241 -1327.0241 22000 -8449.0487 -8449.0487 -8512.1247 -8512.1247 244.11073 244.11073 23683.606 23683.606 560.55878 560.55878 Loop time of 128.677 on 1 procs for 1000 steps with 2000 atoms Performance: 0.671 ns/day, 35.744 hours/ns, 7.771 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.47 | 128.47 | 128.47 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045423 | 0.045423 | 0.045423 | 0.0 | 0.04 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12853 | 0.12853 | 0.12853 | 0.0 | 0.10 Other | | 0.03179 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112082 ave 112082 max 112082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224164 ave 224164 max 224164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224164 Ave neighs/atom = 112.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 252.909190890924, Press = -0.24625096941183 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -8449.0487 -8449.0487 -8512.1247 -8512.1247 244.11073 244.11073 23683.606 23683.606 560.55878 560.55878 23000 -8444.7781 -8444.7781 -8510.3496 -8510.3496 253.76843 253.76843 23694.703 23694.703 193.03483 193.03483 Loop time of 119.067 on 1 procs for 1000 steps with 2000 atoms Performance: 0.726 ns/day, 33.074 hours/ns, 8.399 timesteps/s 57.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.9 | 118.9 | 118.9 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025757 | 0.025757 | 0.025757 | 0.0 | 0.02 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.13 | 0.13 | 0.13 | 0.0 | 0.11 Other | | 0.01179 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112075 ave 112075 max 112075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.00022178818, Press = -1.32338336560787 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -8444.7781 -8444.7781 -8510.3496 -8510.3496 253.76843 253.76843 23694.703 23694.703 193.03483 193.03483 24000 -8448.3833 -8448.3833 -8513.3961 -8513.3961 251.60611 251.60611 23695.337 23695.337 -476.22061 -476.22061 Loop time of 118.661 on 1 procs for 1000 steps with 2000 atoms Performance: 0.728 ns/day, 32.961 hours/ns, 8.427 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.47 | 118.47 | 118.47 | 0.0 | 99.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045743 | 0.045743 | 0.045743 | 0.0 | 0.04 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.12905 | 0.12905 | 0.12905 | 0.0 | 0.11 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112081 ave 112081 max 112081 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224162 ave 224162 max 224162 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224162 Ave neighs/atom = 112.081 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.09401967725, Press = -0.574909324573066 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -8448.3833 -8448.3833 -8513.3961 -8513.3961 251.60611 251.60611 23695.337 23695.337 -476.22061 -476.22061 25000 -8444.0439 -8444.0439 -8511.6141 -8511.6141 261.5038 261.5038 23692.665 23692.665 132.5764 132.5764 Loop time of 101.621 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.228 hours/ns, 9.840 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.47 | 101.47 | 101.47 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.046245 | 0.046245 | 0.046245 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.088797 | 0.088797 | 0.088797 | 0.0 | 0.09 Other | | 0.01173 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112073 ave 112073 max 112073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224146 ave 224146 max 224146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224146 Ave neighs/atom = 112.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.201750298004, Press = -1.74836755425849 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -8444.0439 -8444.0439 -8511.6141 -8511.6141 261.5038 261.5038 23692.665 23692.665 132.5764 132.5764 26000 -8447.9913 -8447.9913 -8512.691 -8512.691 250.39434 250.39434 23709.646 23709.646 -1315.7084 -1315.7084 Loop time of 101.303 on 1 procs for 1000 steps with 2000 atoms Performance: 0.853 ns/day, 28.140 hours/ns, 9.871 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.1 | 101.1 | 101.1 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025271 | 0.025271 | 0.025271 | 0.0 | 0.02 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.16931 | 0.16931 | 0.16931 | 0.0 | 0.17 Other | | 0.0116 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112068 ave 112068 max 112068 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224136 ave 224136 max 224136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224136 Ave neighs/atom = 112.068 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.263886994872, Press = -0.886208675287821 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -8447.9913 -8447.9913 -8512.691 -8512.691 250.39434 250.39434 23709.646 23709.646 -1315.7084 -1315.7084 27000 -8446.2316 -8446.2316 -8511.2186 -8511.2186 251.50672 251.50672 23659.864 23659.864 2594.3771 2594.3771 Loop time of 153.003 on 1 procs for 1000 steps with 2000 atoms Performance: 0.565 ns/day, 42.501 hours/ns, 6.536 timesteps/s 44.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.66 | 152.66 | 152.66 | 0.0 | 99.77 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065104 | 0.065104 | 0.065104 | 0.0 | 0.04 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.25014 | 0.25014 | 0.25014 | 0.0 | 0.16 Other | | 0.03156 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112067 ave 112067 max 112067 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224134 ave 224134 max 224134 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224134 Ave neighs/atom = 112.067 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.271529656491, Press = -0.843622988809575 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -8446.2316 -8446.2316 -8511.2186 -8511.2186 251.50672 251.50672 23659.864 23659.864 2594.3771 2594.3771 28000 -8449.5149 -8449.5149 -8513.4435 -8513.4435 247.41066 247.41066 23718.27 23718.27 -1998.5046 -1998.5046 Loop time of 155.692 on 1 procs for 1000 steps with 2000 atoms Performance: 0.555 ns/day, 43.248 hours/ns, 6.423 timesteps/s 43.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 155.45 | 155.45 | 155.45 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075174 | 0.075174 | 0.075174 | 0.0 | 0.05 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15083 | 0.15083 | 0.15083 | 0.0 | 0.10 Other | | 0.01162 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112084 ave 112084 max 112084 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224168 ave 224168 max 224168 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224168 Ave neighs/atom = 112.084 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.273996927882, Press = -2.12846968388396 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -8449.5149 -8449.5149 -8513.4435 -8513.4435 247.41066 247.41066 23718.27 23718.27 -1998.5046 -1998.5046 29000 -8446.6277 -8446.6277 -8512.787 -8512.787 256.04331 256.04331 23671.51 23671.51 1443.2844 1443.2844 Loop time of 147.702 on 1 procs for 1000 steps with 2000 atoms Performance: 0.585 ns/day, 41.028 hours/ns, 6.770 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 147.37 | 147.37 | 147.37 | 0.0 | 99.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10537 | 0.10537 | 0.10537 | 0.0 | 0.07 Output | 4.6968e-05 | 4.6968e-05 | 4.6968e-05 | 0.0 | 0.00 Modify | 0.19289 | 0.19289 | 0.19289 | 0.0 | 0.13 Other | | 0.03184 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112037 ave 112037 max 112037 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224074 ave 224074 max 224074 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224074 Ave neighs/atom = 112.037 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.203989425185, Press = 0.9044275499776 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -8446.6277 -8446.6277 -8512.787 -8512.787 256.04331 256.04331 23671.51 23671.51 1443.2844 1443.2844 30000 -8447.8596 -8447.8596 -8513.3698 -8513.3698 253.53153 253.53153 23703.434 23703.434 -928.75173 -928.75173 Loop time of 127.916 on 1 procs for 1000 steps with 2000 atoms Performance: 0.675 ns/day, 35.532 hours/ns, 7.818 timesteps/s 52.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.66 | 127.66 | 127.66 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075505 | 0.075505 | 0.075505 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.15058 | 0.15058 | 0.15058 | 0.0 | 0.12 Other | | 0.03182 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112091 ave 112091 max 112091 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224182 ave 224182 max 224182 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224182 Ave neighs/atom = 112.091 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.124134069002, Press = -3.69959458584785 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -8447.8596 -8447.8596 -8513.3698 -8513.3698 253.53153 253.53153 23703.434 23703.434 -928.75173 -928.75173 31000 -8448.8139 -8448.8139 -8512.1596 -8512.1596 245.15443 245.15443 23702.217 23702.217 -743.34454 -743.34454 Loop time of 140.097 on 1 procs for 1000 steps with 2000 atoms Performance: 0.617 ns/day, 38.916 hours/ns, 7.138 timesteps/s 48.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 139.91 | 139.91 | 139.91 | 0.0 | 99.87 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065163 | 0.065163 | 0.065163 | 0.0 | 0.05 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.10823 | 0.10823 | 0.10823 | 0.0 | 0.08 Other | | 0.0118 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112051 ave 112051 max 112051 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224102 ave 224102 max 224102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224102 Ave neighs/atom = 112.051 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.111103156028, Press = 2.87388076353579 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -8448.8139 -8448.8139 -8512.1596 -8512.1596 245.15443 245.15443 23702.217 23702.217 -743.34454 -743.34454 32000 -8448.4733 -8448.4733 -8513.1091 -8513.1091 250.14696 250.14696 23668.927 23668.927 1576.3002 1576.3002 Loop time of 159.288 on 1 procs for 1000 steps with 2000 atoms Performance: 0.542 ns/day, 44.247 hours/ns, 6.278 timesteps/s 42.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 159.01 | 159.01 | 159.01 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045042 | 0.045042 | 0.045042 | 0.0 | 0.03 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.21686 | 0.21686 | 0.21686 | 0.0 | 0.14 Other | | 0.01155 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112065 ave 112065 max 112065 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224130 ave 224130 max 224130 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224130 Ave neighs/atom = 112.065 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.126217196111, Press = -1.60172330762384 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -8448.4733 -8448.4733 -8513.1091 -8513.1091 250.14696 250.14696 23668.927 23668.927 1576.3002 1576.3002 33000 -8447.1808 -8447.1808 -8513.0894 -8513.0894 255.07339 255.07339 23714.712 23714.712 -1659.9479 -1659.9479 Loop time of 142.725 on 1 procs for 1000 steps with 2000 atoms Performance: 0.605 ns/day, 39.646 hours/ns, 7.006 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 142.56 | 142.56 | 142.56 | 0.0 | 99.88 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024891 | 0.024891 | 0.024891 | 0.0 | 0.02 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12805 | 0.12805 | 0.12805 | 0.0 | 0.09 Other | | 0.0115 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112082 ave 112082 max 112082 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224164 ave 224164 max 224164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224164 Ave neighs/atom = 112.082 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 253.152000529777, Press = -0.28340303226459 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -8447.1808 -8447.1808 -8513.0894 -8513.0894 255.07339 255.07339 23714.712 23714.712 -1659.9479 -1659.9479 34000 -8451.2303 -8451.2303 -8516.3638 -8516.3638 252.07355 252.07355 23664.044 23664.044 1291.0444 1291.0444 Loop time of 137.632 on 1 procs for 1000 steps with 2000 atoms Performance: 0.628 ns/day, 38.231 hours/ns, 7.266 timesteps/s 49.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 137.39 | 137.39 | 137.39 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0853 | 0.0853 | 0.0853 | 0.0 | 0.06 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.14803 | 0.14803 | 0.14803 | 0.0 | 0.11 Other | | 0.01149 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112060 ave 112060 max 112060 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224120 ave 224120 max 224120 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224120 Ave neighs/atom = 112.06 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.151274749674, Press = -0.323741723168949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -8451.2303 -8451.2303 -8516.3638 -8516.3638 252.07355 252.07355 23664.044 23664.044 1291.0444 1291.0444 35000 -8446.9945 -8446.9945 -8513.4591 -8513.4591 257.22488 257.22488 23710.988 23710.988 -1441.3332 -1441.3332 Loop time of 131.317 on 1 procs for 1000 steps with 2000 atoms Performance: 0.658 ns/day, 36.477 hours/ns, 7.615 timesteps/s 51.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 131.06 | 131.06 | 131.06 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075019 | 0.075019 | 0.075019 | 0.0 | 0.06 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.14904 | 0.14904 | 0.14904 | 0.0 | 0.11 Other | | 0.0315 | | | 0.02 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112042 ave 112042 max 112042 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224084 ave 224084 max 224084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224084 Ave neighs/atom = 112.042 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.075386985135, Press = -1.33484609291219 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -8446.9945 -8446.9945 -8513.4591 -8513.4591 257.22488 257.22488 23710.988 23710.988 -1441.3332 -1441.3332 36000 -8451.1815 -8451.1815 -8514.6748 -8514.6748 245.72549 245.72549 23653.71 23653.71 2241.6935 2241.6935 Loop time of 111.696 on 1 procs for 1000 steps with 2000 atoms Performance: 0.774 ns/day, 31.027 hours/ns, 8.953 timesteps/s 60.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 111.47 | 111.47 | 111.47 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044631 | 0.044631 | 0.044631 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.16815 | 0.16815 | 0.16815 | 0.0 | 0.15 Other | | 0.01147 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112055 ave 112055 max 112055 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224110 ave 224110 max 224110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224110 Ave neighs/atom = 112.055 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.033467520139, Press = 2.2866061638171 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -8451.1815 -8451.1815 -8514.6748 -8514.6748 245.72549 245.72549 23653.71 23653.71 2241.6935 2241.6935 37000 -8445.687 -8445.687 -8513.2474 -8513.2474 261.46543 261.46543 23707.954 23707.954 -1119.212 -1119.212 Loop time of 101.65 on 1 procs for 1000 steps with 2000 atoms Performance: 0.850 ns/day, 28.236 hours/ns, 9.838 timesteps/s 66.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 101.51 | 101.51 | 101.51 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024594 | 0.024594 | 0.024594 | 0.0 | 0.02 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.10897 | 0.10897 | 0.10897 | 0.0 | 0.11 Other | | 0.01139 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112088 ave 112088 max 112088 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224176 ave 224176 max 224176 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224176 Ave neighs/atom = 112.088 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.988776553786, Press = -2.96517117604339 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -8445.687 -8445.687 -8513.2474 -8513.2474 261.46543 261.46543 23707.954 23707.954 -1119.212 -1119.212 38000 -8444.6081 -8444.6081 -8511.3593 -8511.3593 258.33424 258.33424 23697.559 23697.559 -64.768376 -64.768376 Loop time of 100.166 on 1 procs for 1000 steps with 2000 atoms Performance: 0.863 ns/day, 27.824 hours/ns, 9.983 timesteps/s 66.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.986 | 99.986 | 99.986 | 0.0 | 99.82 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.024911 | 0.024911 | 0.024911 | 0.0 | 0.02 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.14291 | 0.14291 | 0.14291 | 0.0 | 0.14 Other | | 0.01153 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112074 ave 112074 max 112074 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224148 ave 224148 max 224148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224148 Ave neighs/atom = 112.074 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.011432107274, Press = 0.824876922109771 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -8444.6081 -8444.6081 -8511.3593 -8511.3593 258.33424 258.33424 23697.559 23697.559 -64.768376 -64.768376 39000 -8447.879 -8447.879 -8514.2389 -8514.2389 256.8198 256.8198 23687.358 23687.358 40.570586 40.570586 Loop time of 99.9124 on 1 procs for 1000 steps with 2000 atoms Performance: 0.865 ns/day, 27.753 hours/ns, 10.009 timesteps/s 67.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.74 | 99.74 | 99.74 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.044922 | 0.044922 | 0.044922 | 0.0 | 0.04 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.11538 | 0.11538 | 0.11538 | 0.0 | 0.12 Other | | 0.01154 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112080 ave 112080 max 112080 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224160 ave 224160 max 224160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224160 Ave neighs/atom = 112.08 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.074051291435, Press = -1.42909645259324 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -8447.879 -8447.879 -8514.2389 -8514.2389 256.8198 256.8198 23687.358 23687.358 40.570586 40.570586 40000 -8443.3108 -8443.3108 -8510.5521 -8510.5521 260.23055 260.23055 23722.334 23722.334 -1580.1349 -1580.1349 Loop time of 96.1192 on 1 procs for 1000 steps with 2000 atoms Performance: 0.899 ns/day, 26.700 hours/ns, 10.404 timesteps/s 69.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 95.974 | 95.974 | 95.974 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.02478 | 0.02478 | 0.02478 | 0.0 | 0.03 Output | 7.7009e-05 | 7.7009e-05 | 7.7009e-05 | 0.0 | 0.00 Modify | 0.10938 | 0.10938 | 0.10938 | 0.0 | 0.11 Other | | 0.01141 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112078 ave 112078 max 112078 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224156 ave 224156 max 224156 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224156 Ave neighs/atom = 112.078 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.122004652278, Press = 0.499283788115341 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -8443.3108 -8443.3108 -8510.5521 -8510.5521 260.23055 260.23055 23722.334 23722.334 -1580.1349 -1580.1349 41000 -8447.4841 -8447.4841 -8513.9665 -8513.9665 257.29384 257.29384 23635.565 23635.565 3823.7643 3823.7643 Loop time of 89.4902 on 1 procs for 1000 steps with 2000 atoms Performance: 0.965 ns/day, 24.858 hours/ns, 11.174 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 89.365 | 89.365 | 89.365 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025079 | 0.025079 | 0.025079 | 0.0 | 0.03 Output | 6.2943e-05 | 6.2943e-05 | 6.2943e-05 | 0.0 | 0.00 Modify | 0.088351 | 0.088351 | 0.088351 | 0.0 | 0.10 Other | | 0.01164 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112077 ave 112077 max 112077 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224154 ave 224154 max 224154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224154 Ave neighs/atom = 112.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.145894496088, Press = -1.08141065409075 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -8447.4841 -8447.4841 -8513.9665 -8513.9665 257.29384 257.29384 23635.565 23635.565 3823.7643 3823.7643 42000 -8449.8224 -8449.8224 -8513.2154 -8513.2154 245.3374 245.3374 23747.132 23747.132 -4123.1934 -4123.1934 Loop time of 175.62 on 1 procs for 1000 steps with 2000 atoms Performance: 0.492 ns/day, 48.783 hours/ns, 5.694 timesteps/s 39.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 175.38 | 175.38 | 175.38 | 0.0 | 99.86 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045538 | 0.045538 | 0.045538 | 0.0 | 0.03 Output | 2.8849e-05 | 2.8849e-05 | 2.8849e-05 | 0.0 | 0.00 Modify | 0.12748 | 0.12748 | 0.12748 | 0.0 | 0.07 Other | | 0.07153 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112072 ave 112072 max 112072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224144 ave 224144 max 224144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224144 Ave neighs/atom = 112.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.156092820262, Press = -0.351182739117693 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -8449.8224 -8449.8224 -8513.2154 -8513.2154 245.3374 245.3374 23747.132 23747.132 -4123.1934 -4123.1934 43000 -8446.4877 -8446.4877 -8512.5887 -8512.5887 255.81745 255.81745 23666.916 23666.916 1829.9816 1829.9816 Loop time of 191.574 on 1 procs for 1000 steps with 2000 atoms Performance: 0.451 ns/day, 53.215 hours/ns, 5.220 timesteps/s 36.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 191.19 | 191.19 | 191.19 | 0.0 | 99.80 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045694 | 0.045694 | 0.045694 | 0.0 | 0.02 Output | 4.3869e-05 | 4.3869e-05 | 4.3869e-05 | 0.0 | 0.00 Modify | 0.26643 | 0.26643 | 0.26643 | 0.0 | 0.14 Other | | 0.07167 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112057 ave 112057 max 112057 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224114 ave 224114 max 224114 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224114 Ave neighs/atom = 112.057 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.096662944275, Press = 0.492041498367727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -8446.4877 -8446.4877 -8512.5887 -8512.5887 255.81745 255.81745 23666.916 23666.916 1829.9816 1829.9816 44000 -8447.0153 -8447.0153 -8513.0909 -8513.0909 255.71916 255.71916 23709.262 23709.262 -1366.7136 -1366.7136 Loop time of 169.104 on 1 procs for 1000 steps with 2000 atoms Performance: 0.511 ns/day, 46.973 hours/ns, 5.914 timesteps/s 41.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 168.85 | 168.85 | 168.85 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075427 | 0.075427 | 0.075427 | 0.0 | 0.04 Output | 2.1935e-05 | 2.1935e-05 | 2.1935e-05 | 0.0 | 0.00 Modify | 0.16612 | 0.16612 | 0.16612 | 0.0 | 0.10 Other | | 0.01161 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112077 ave 112077 max 112077 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224154 ave 224154 max 224154 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224154 Ave neighs/atom = 112.077 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.064651882498, Press = -1.13476791481573 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -8447.0153 -8447.0153 -8513.0909 -8513.0909 255.71916 255.71916 23709.262 23709.262 -1366.7136 -1366.7136 45000 -8444.8371 -8444.8371 -8511.7642 -8511.7642 259.01495 259.01495 23690.078 23690.078 335.30084 335.30084 Loop time of 152.367 on 1 procs for 1000 steps with 2000 atoms Performance: 0.567 ns/day, 42.324 hours/ns, 6.563 timesteps/s 45.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 152.11 | 152.11 | 152.11 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.065494 | 0.065494 | 0.065494 | 0.0 | 0.04 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.17619 | 0.17619 | 0.17619 | 0.0 | 0.12 Other | | 0.01152 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112072 ave 112072 max 112072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224144 ave 224144 max 224144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224144 Ave neighs/atom = 112.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.04505326281, Press = 0.961918873223643 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -8444.8371 -8444.8371 -8511.7642 -8511.7642 259.01495 259.01495 23690.078 23690.078 335.30084 335.30084 46000 -8449.4932 -8449.4932 -8514.0825 -8514.0825 249.96745 249.96745 23683.462 23683.462 290.47922 290.47922 Loop time of 118.844 on 1 procs for 1000 steps with 2000 atoms Performance: 0.727 ns/day, 33.012 hours/ns, 8.414 timesteps/s 57.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 118.64 | 118.64 | 118.64 | 0.0 | 99.83 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.025447 | 0.025447 | 0.025447 | 0.0 | 0.02 Output | 2.2888e-05 | 2.2888e-05 | 2.2888e-05 | 0.0 | 0.00 Modify | 0.14759 | 0.14759 | 0.14759 | 0.0 | 0.12 Other | | 0.03162 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112075 ave 112075 max 112075 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224150 ave 224150 max 224150 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224150 Ave neighs/atom = 112.075 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.064249643218, Press = -1.04815870248009 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -8449.4932 -8449.4932 -8514.0825 -8514.0825 249.96745 249.96745 23683.462 23683.462 290.47922 290.47922 47000 -8446.1597 -8446.1597 -8513.5202 -8513.5202 260.69207 260.69207 23710.04 23710.04 -1446.9602 -1446.9602 Loop time of 121.225 on 1 procs for 1000 steps with 2000 atoms Performance: 0.713 ns/day, 33.673 hours/ns, 8.249 timesteps/s 56.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 121 | 121 | 121 | 0.0 | 99.81 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045539 | 0.045539 | 0.045539 | 0.0 | 0.04 Output | 2.3127e-05 | 2.3127e-05 | 2.3127e-05 | 0.0 | 0.00 Modify | 0.1491 | 0.1491 | 0.1491 | 0.0 | 0.12 Other | | 0.03181 | | | 0.03 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112073 ave 112073 max 112073 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224146 ave 224146 max 224146 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224146 Ave neighs/atom = 112.073 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.078929551765, Press = 0.251004121174163 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 13.24 | 13.24 | 13.24 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -8446.1597 -8446.1597 -8513.5202 -8513.5202 260.69207 260.69207 23710.04 23710.04 -1446.9602 -1446.9602 48000 -8447.311 -8447.311 -8513.2997 -8513.2997 255.3829 255.3829 23648.104 23648.104 2972.0527 2972.0527 Loop time of 124.535 on 1 procs for 1000 steps with 2000 atoms Performance: 0.694 ns/day, 34.593 hours/ns, 8.030 timesteps/s 54.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.35 | 124.35 | 124.35 | 0.0 | 99.85 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.045763 | 0.045763 | 0.045763 | 0.0 | 0.04 Output | 2.2173e-05 | 2.2173e-05 | 2.2173e-05 | 0.0 | 0.00 Modify | 0.12875 | 0.12875 | 0.12875 | 0.0 | 0.10 Other | | 0.01158 | | | 0.01 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 4119 ave 4119 max 4119 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 112072 ave 112072 max 112072 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 224144 ave 224144 max 224144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 224144 Ave neighs/atom = 112.072 Neighbor list builds = 0 Dangerous builds = 0 if "${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_T253.15.out" else "print 'not_converged' file output/vol_T253.15.out" print '${V}' file output/vol_T253.15.out 23691.2343191903 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0