# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5564776659011836*${_u_distance} variable latticeconst_converted equal 3.5564776659011836*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55647766590118 Lattice spacing in x,y,z = 3.5564777 3.5564777 3.5564777 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.564777 35.564777 35.564777) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.001 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim MEAM_LAMMPS_Lee_2006_FeC__MO_856956178669_000 pair_coeff * * C #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 12.0107 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 44984.2265010191 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*1*${_u_distance}) variable V0_metal equal 44984.2265010191/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 44984.2265010191*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 44984.2265010191 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_u_time} variable timestep_converted equal 0.001*1 timestep ${timestep_converted} timestep 0.001 variable temp_converted equal 313.15*${_u_temperature} variable temp_converted equal 313.15*1 variable Tdamp_converted equal 0.1*${_u_time} variable Tdamp_converted equal 0.1*1 variable press_converted equal 0.0*${_u_pressure} variable press_converted equal 0.0*1 variable Pdamp_converted equal 1*${_u_time} variable Pdamp_converted equal 1*1 # create initial velocities consistent with the chosen temperature velocity all create ${temp_converted} 17 mom yes rot yes velocity all create 313.15 17 mom yes rot yes # set NPT ensemble for all atoms fix ensemble all npt temp ${temp_converted} ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 ${temp_converted} ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 ${Tdamp_converted} iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso ${press_converted} ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 ${press_converted} ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 ${Pdamp_converted} fix ensemble all npt temp 313.15 313.15 0.1 iso 0 0 1 # compute the time averages of pressure, temperature, and volume, respectively # ignore the first 5000 timesteps variable etotal_metal equal etotal/${_u_energy} variable etotal_metal equal etotal/1 variable pe_metal equal pe/${_u_energy} variable pe_metal equal pe/1 variable T_metal equal temp/${_u_temperature} variable T_metal equal temp/1 variable V_metal equal vol/(${_u_distance}*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*${_u_distance}*${_u_distance}) variable V_metal equal vol/(1*1*${_u_distance}) variable V_metal equal vol/(1*1*1) variable P_metal equal press/${_u_pressure} variable P_metal equal press/1 fix avgmyTemp all ave/time 5 20 100 v_T_metal ave running start 5000 fix avgmyPress all ave/time 5 20 100 v_P_metal ave running start 5000 fix avgmyVol all ave/time 5 20 100 v_V_metal ave running start 5000 # extract fix quantities into variables so they can be used in if-else logic later. variable T equal f_avgmyTemp variable P equal f_avgmyPress variable V equal f_avgmyVol # set error bounds for temperature and pressure in original metal units (K and bar) variable T_low equal "313.15 - 0.2" variable T_up equal "313.15 + 0.2" variable P_low equal "0.0 - 0.2" variable P_up equal "0.0 + 0.2" # print to logfile every 1000 timesteps thermo_style custom step etotal v_etotal_metal pe v_pe_metal temp v_T_metal vol v_V_metal press v_P_metal thermo 1000 # Run a simulation for at most 2000*1000 timesteps. At each 1000th time step, check # whether the temperature and pressure have converged. If yes, break. label top variable a loop 2000 run 1000 Neighbor list info ... update every 1 steps, delay 10 steps, check yes max neighbors/atom: 2000, page size: 100000 master list distance cutoff = 5.6 ghost atom cutoff = 5.6 binsize = 2.8, bins = 13 13 13 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 5.6 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 9.506 | 9.506 | 9.506 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58636.218 -58636.218 -58960 -58960 313.15 313.15 44984.227 44984.227 7687.8472 7687.8472 1000 -58284.033 -58284.033 -58608.893 -58608.893 314.1935 314.1935 45347.549 45347.549 -2971.4655 -2971.4655 Loop time of 80.8712 on 1 procs for 1000 steps with 8000 atoms Performance: 1.068 ns/day, 22.464 hours/ns, 12.365 timesteps/s 80.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.364 | 80.364 | 80.364 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075266 | 0.075266 | 0.075266 | 0.0 | 0.09 Output | 6.09e-05 | 6.09e-05 | 6.09e-05 | 0.0 | 0.00 Modify | 0.3947 | 0.3947 | 0.3947 | 0.0 | 0.49 Other | | 0.03688 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 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: 976000.0 ave 976000 max 976000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 976000 Ave neighs/atom = 122.00000 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.887 | 9.887 | 9.887 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58284.033 -58284.033 -58608.893 -58608.893 314.1935 314.1935 45347.549 45347.549 -2971.4655 -2971.4655 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82921 304.82921 45287.317 45287.317 987.13559 987.13559 Loop time of 83.3476 on 1 procs for 1000 steps with 8000 atoms Performance: 1.037 ns/day, 23.152 hours/ns, 11.998 timesteps/s 80.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.693 | 82.693 | 82.693 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14547 | 0.14547 | 0.14547 | 0.0 | 0.17 Output | 5.98e-05 | 5.98e-05 | 5.98e-05 | 0.0 | 0.00 Modify | 0.42229 | 0.42229 | 0.42229 | 0.0 | 0.51 Other | | 0.08671 | | | 0.10 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01313e+06 ave 1.01313e+06 max 1.01313e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013132 Ave neighs/atom = 126.64150 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.887 | 9.887 | 9.887 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58317.375 -58317.375 -58632.554 -58632.554 304.82921 304.82921 45287.317 45287.317 987.13559 987.13559 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35637 314.35637 45301.466 45301.466 194.53216 194.53216 Loop time of 82.5285 on 1 procs for 1000 steps with 8000 atoms Performance: 1.047 ns/day, 22.925 hours/ns, 12.117 timesteps/s 81.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.038 | 82.038 | 82.038 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074416 | 0.074416 | 0.074416 | 0.0 | 0.09 Output | 6.61e-05 | 6.61e-05 | 6.61e-05 | 0.0 | 0.00 Modify | 0.37923 | 0.37923 | 0.37923 | 0.0 | 0.46 Other | | 0.03708 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01476e+06 ave 1.01476e+06 max 1.01476e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014764 Ave neighs/atom = 126.84550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.887 | 9.887 | 9.887 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58303.458 -58303.458 -58628.488 -58628.488 314.35637 314.35637 45301.466 45301.466 194.53216 194.53216 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.6318 313.6318 45309.06 45309.06 -622.84159 -622.84159 Loop time of 86.1238 on 1 procs for 1000 steps with 8000 atoms Performance: 1.003 ns/day, 23.923 hours/ns, 11.611 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 85.578 | 85.578 | 85.578 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11451 | 0.11451 | 0.11451 | 0.0 | 0.13 Output | 5.16e-05 | 5.16e-05 | 5.16e-05 | 0.0 | 0.00 Modify | 0.39475 | 0.39475 | 0.39475 | 0.0 | 0.46 Other | | 0.03679 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01426e+06 ave 1.01426e+06 max 1.01426e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014256 Ave neighs/atom = 126.78200 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58306.354 -58306.354 -58630.635 -58630.635 313.6318 313.6318 45309.06 45309.06 -622.84159 -622.84159 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58864 311.58864 45277.835 45277.835 2064.4647 2064.4647 Loop time of 84.835 on 1 procs for 1000 steps with 8000 atoms Performance: 1.018 ns/day, 23.565 hours/ns, 11.788 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.306 | 84.306 | 84.306 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074751 | 0.074751 | 0.074751 | 0.0 | 0.09 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.41708 | 0.41708 | 0.41708 | 0.0 | 0.49 Other | | 0.03674 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01360e+06 ave 1.0136e+06 max 1.0136e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013604 Ave neighs/atom = 126.70050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.453319053417, Press = -588.383254247275 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58311.454 -58311.454 -58633.621 -58633.621 311.58864 311.58864 45277.835 45277.835 2064.4647 2064.4647 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77621 313.77621 45344.056 45344.056 -3761.2892 -3761.2892 Loop time of 81.6562 on 1 procs for 1000 steps with 8000 atoms Performance: 1.058 ns/day, 22.682 hours/ns, 12.246 timesteps/s 82.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.129 | 81.129 | 81.129 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1184 | 0.1184 | 0.1184 | 0.0 | 0.14 Output | 4.17e-05 | 4.17e-05 | 4.17e-05 | 0.0 | 0.00 Modify | 0.37125 | 0.37125 | 0.37125 | 0.0 | 0.45 Other | | 0.0372 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01487e+06 ave 1.01487e+06 max 1.01487e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014866 Ave neighs/atom = 126.85825 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.734726073601, Press = -65.209470166001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58301.159 -58301.159 -58625.589 -58625.589 313.77621 313.77621 45344.056 45344.056 -3761.2892 -3761.2892 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44617 310.44617 45264.009 45264.009 3245.0989 3245.0989 Loop time of 82.2048 on 1 procs for 1000 steps with 8000 atoms Performance: 1.051 ns/day, 22.835 hours/ns, 12.165 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.681 | 81.681 | 81.681 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.096765 | 0.096765 | 0.096765 | 0.0 | 0.12 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.38971 | 0.38971 | 0.38971 | 0.0 | 0.47 Other | | 0.03736 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01226e+06 ave 1.01226e+06 max 1.01226e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012260 Ave neighs/atom = 126.53250 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.970957805283, Press = 18.0747283684131 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58312.995 -58312.995 -58633.981 -58633.981 310.44617 310.44617 45264.009 45264.009 3245.0989 3245.0989 8000 -58303.081 -58303.081 -58633.848 -58633.848 319.9063 319.9063 45311.131 45311.131 -999.76726 -999.76726 Loop time of 79.7542 on 1 procs for 1000 steps with 8000 atoms Performance: 1.083 ns/day, 22.154 hours/ns, 12.539 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.275 | 79.275 | 79.275 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07544 | 0.07544 | 0.07544 | 0.0 | 0.09 Output | 3.86e-05 | 3.86e-05 | 3.86e-05 | 0.0 | 0.00 Modify | 0.36712 | 0.36712 | 0.36712 | 0.0 | 0.46 Other | | 0.03686 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01520e+06 ave 1.0152e+06 max 1.0152e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015198 Ave neighs/atom = 126.89975 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.099220445873, Press = -35.1949929094754 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58303.081 -58303.081 -58633.848 -58633.848 319.9063 319.9063 45311.131 45311.131 -999.76726 -999.76726 9000 -58309.023 -58309.023 -58630.831 -58630.831 311.24074 311.24074 45306.459 45306.459 -553.87894 -553.87894 Loop time of 84.5113 on 1 procs for 1000 steps with 8000 atoms Performance: 1.022 ns/day, 23.475 hours/ns, 11.833 timesteps/s 79.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.898 | 83.898 | 83.898 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094731 | 0.094731 | 0.094731 | 0.0 | 0.11 Output | 4.54e-05 | 4.54e-05 | 4.54e-05 | 0.0 | 0.00 Modify | 0.46136 | 0.46136 | 0.46136 | 0.0 | 0.55 Other | | 0.05745 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01362e+06 ave 1.01362e+06 max 1.01362e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013622 Ave neighs/atom = 126.70275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.012003321271, Press = -3.34296633010376 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58309.023 -58309.023 -58630.831 -58630.831 311.24074 311.24074 45306.459 45306.459 -553.87894 -553.87894 10000 -58310.03 -58310.03 -58636.807 -58636.807 316.0467 316.0467 45287.642 45287.642 919.90773 919.90773 Loop time of 83.7412 on 1 procs for 1000 steps with 8000 atoms Performance: 1.032 ns/day, 23.261 hours/ns, 11.942 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.184 | 83.184 | 83.184 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.09652 | 0.09652 | 0.09652 | 0.0 | 0.12 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.38386 | 0.38386 | 0.38386 | 0.0 | 0.46 Other | | 0.07714 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01412e+06 ave 1.01412e+06 max 1.01412e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014116 Ave neighs/atom = 126.76450 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.120869484208, Press = -12.1452489415234 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58310.03 -58310.03 -58636.807 -58636.807 316.0467 316.0467 45287.642 45287.642 919.90773 919.90773 11000 -58301.105 -58301.105 -58625.278 -58625.278 313.52839 313.52839 45324.452 45324.452 -1848.0189 -1848.0189 Loop time of 83.652 on 1 procs for 1000 steps with 8000 atoms Performance: 1.033 ns/day, 23.237 hours/ns, 11.954 timesteps/s 80.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 83.096 | 83.096 | 83.096 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12255 | 0.12255 | 0.12255 | 0.0 | 0.15 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.36584 | 0.36584 | 0.36584 | 0.0 | 0.44 Other | | 0.0671 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01393e+06 ave 1.01393e+06 max 1.01393e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013930 Ave neighs/atom = 126.74125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.120106168469, Press = -7.5274308091949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58301.105 -58301.105 -58625.278 -58625.278 313.52839 313.52839 45324.452 45324.452 -1848.0189 -1848.0189 12000 -58309.29 -58309.29 -58632.429 -58632.429 312.52826 312.52826 45279.222 45279.222 1949.6588 1949.6588 Loop time of 82.1544 on 1 procs for 1000 steps with 8000 atoms Performance: 1.052 ns/day, 22.821 hours/ns, 12.172 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.623 | 81.623 | 81.623 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10674 | 0.10674 | 0.10674 | 0.0 | 0.13 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.38761 | 0.38761 | 0.38761 | 0.0 | 0.47 Other | | 0.03723 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01288e+06 ave 1.01288e+06 max 1.01288e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012884 Ave neighs/atom = 126.61050 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.271729674639, Press = -2.87883838910308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58309.29 -58309.29 -58632.429 -58632.429 312.52826 312.52826 45279.222 45279.222 1949.6588 1949.6588 13000 -58302.266 -58302.266 -58627.436 -58627.436 314.49221 314.49221 45321.168 45321.168 -1611.7185 -1611.7185 Loop time of 79.2905 on 1 procs for 1000 steps with 8000 atoms Performance: 1.090 ns/day, 22.025 hours/ns, 12.612 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.827 | 78.827 | 78.827 | 0.0 | 99.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074239 | 0.074239 | 0.074239 | 0.0 | 0.09 Output | 4.67e-05 | 4.67e-05 | 4.67e-05 | 0.0 | 0.00 Modify | 0.35276 | 0.35276 | 0.35276 | 0.0 | 0.44 Other | | 0.03662 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01512e+06 ave 1.01512e+06 max 1.01512e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015122 Ave neighs/atom = 126.89025 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.395683237913, Press = -12.1610412493362 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58302.266 -58302.266 -58627.436 -58627.436 314.49221 314.49221 45321.168 45321.168 -1611.7185 -1611.7185 14000 -58311.619 -58311.619 -58635.107 -58635.107 312.86477 312.86477 45294.859 45294.859 312.70615 312.70615 Loop time of 82.3711 on 1 procs for 1000 steps with 8000 atoms Performance: 1.049 ns/day, 22.881 hours/ns, 12.140 timesteps/s 81.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.798 | 81.798 | 81.798 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.095109 | 0.095109 | 0.095109 | 0.0 | 0.12 Output | 3.82e-05 | 3.82e-05 | 3.82e-05 | 0.0 | 0.00 Modify | 0.42057 | 0.42057 | 0.42057 | 0.0 | 0.51 Other | | 0.05695 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01339e+06 ave 1.01339e+06 max 1.01339e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013388 Ave neighs/atom = 126.67350 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.343417238359, Press = 2.8449027458156 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58311.619 -58311.619 -58635.107 -58635.107 312.86477 312.86477 45294.859 45294.859 312.70615 312.70615 15000 -58310.477 -58310.477 -58632.74 -58632.74 311.68113 311.68113 45288.013 45288.013 1065.2689 1065.2689 Loop time of 81.0799 on 1 procs for 1000 steps with 8000 atoms Performance: 1.066 ns/day, 22.522 hours/ns, 12.334 timesteps/s 82.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 80.595 | 80.595 | 80.595 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075399 | 0.075399 | 0.075399 | 0.0 | 0.09 Output | 4.61e-05 | 4.61e-05 | 4.61e-05 | 0.0 | 0.00 Modify | 0.35227 | 0.35227 | 0.35227 | 0.0 | 0.43 Other | | 0.05696 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01428e+06 ave 1.01428e+06 max 1.01428e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014278 Ave neighs/atom = 126.78475 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.31265756184, Press = -10.8108960402988 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58310.477 -58310.477 -58632.74 -58632.74 311.68113 311.68113 45288.013 45288.013 1065.2689 1065.2689 16000 -58307.51 -58307.51 -58628.71 -58628.71 310.65293 310.65293 45325.071 45325.071 -2207.5599 -2207.5599 Loop time of 79.5127 on 1 procs for 1000 steps with 8000 atoms Performance: 1.087 ns/day, 22.087 hours/ns, 12.577 timesteps/s 84.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.015 | 79.015 | 79.015 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076867 | 0.076867 | 0.076867 | 0.0 | 0.10 Output | 6.75e-05 | 6.75e-05 | 6.75e-05 | 0.0 | 0.00 Modify | 0.38352 | 0.38352 | 0.38352 | 0.0 | 0.48 Other | | 0.03725 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01465e+06 ave 1.01465e+06 max 1.01465e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014648 Ave neighs/atom = 126.83100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.146010621523, Press = -0.378069490109895 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58307.51 -58307.51 -58628.71 -58628.71 310.65293 310.65293 45325.071 45325.071 -2207.5599 -2207.5599 17000 -58311.373 -58311.373 -58633.853 -58633.853 311.89123 311.89123 45265.196 45265.196 3292.3692 3292.3692 Loop time of 78.617 on 1 procs for 1000 steps with 8000 atoms Performance: 1.099 ns/day, 21.838 hours/ns, 12.720 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 78.121 | 78.121 | 78.121 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075402 | 0.075402 | 0.075402 | 0.0 | 0.10 Output | 4.7e-05 | 4.7e-05 | 4.7e-05 | 0.0 | 0.00 Modify | 0.3842 | 0.3842 | 0.3842 | 0.0 | 0.49 Other | | 0.0368 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01274e+06 ave 1.01274e+06 max 1.01274e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012742 Ave neighs/atom = 126.59275 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.136391109801, Press = -4.2656436588048 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58311.373 -58311.373 -58633.853 -58633.853 311.89123 311.89123 45265.196 45265.196 3292.3692 3292.3692 18000 -58303.813 -58303.813 -58630.831 -58630.831 316.27969 316.27969 45329.448 45329.448 -2721.0549 -2721.0549 Loop time of 81.733 on 1 procs for 1000 steps with 8000 atoms Performance: 1.057 ns/day, 22.704 hours/ns, 12.235 timesteps/s 81.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.181 | 81.181 | 81.181 | 0.0 | 99.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074301 | 0.074301 | 0.074301 | 0.0 | 0.09 Output | 3.78e-05 | 3.78e-05 | 3.78e-05 | 0.0 | 0.00 Modify | 0.44111 | 0.44111 | 0.44111 | 0.0 | 0.54 Other | | 0.03665 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01561e+06 ave 1.01561e+06 max 1.01561e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015612 Ave neighs/atom = 126.95150 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021806827573, Press = -5.79066245532995 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58303.813 -58303.813 -58630.831 -58630.831 316.27969 316.27969 45329.448 45329.448 -2721.0549 -2721.0549 19000 -58310.232 -58310.232 -58637.082 -58637.082 316.11741 316.11741 45291.952 45291.952 430.52381 430.52381 Loop time of 79.898 on 1 procs for 1000 steps with 8000 atoms Performance: 1.081 ns/day, 22.194 hours/ns, 12.516 timesteps/s 83.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.364 | 79.364 | 79.364 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074789 | 0.074789 | 0.074789 | 0.0 | 0.09 Output | 5.26e-05 | 5.26e-05 | 5.26e-05 | 0.0 | 0.00 Modify | 0.42193 | 0.42193 | 0.42193 | 0.0 | 0.53 Other | | 0.03741 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01303e+06 ave 1.01303e+06 max 1.01303e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013030 Ave neighs/atom = 126.62875 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021383344534, Press = -1.63511356626031 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58310.232 -58310.232 -58637.082 -58637.082 316.11741 316.11741 45291.952 45291.952 430.52381 430.52381 20000 -58303.535 -58303.535 -58628.714 -58628.714 314.50073 314.50073 45304.034 45304.034 -101.62785 -101.62785 Loop time of 80.011 on 1 procs for 1000 steps with 8000 atoms Performance: 1.080 ns/day, 22.225 hours/ns, 12.498 timesteps/s 83.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 79.541 | 79.541 | 79.541 | 0.0 | 99.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075315 | 0.075315 | 0.075315 | 0.0 | 0.09 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.35781 | 0.35781 | 0.35781 | 0.0 | 0.45 Other | | 0.03668 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01382e+06 ave 1.01382e+06 max 1.01382e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013820 Ave neighs/atom = 126.72750 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019924756248, Press = -4.4989227043194 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58303.535 -58303.535 -58628.714 -58628.714 314.50073 314.50073 45304.034 45304.034 -101.62785 -101.62785 21000 -58306.159 -58306.159 -58629.589 -58629.589 312.80893 312.80893 45310.973 45310.973 -816.70855 -816.70855 Loop time of 84.7405 on 1 procs for 1000 steps with 8000 atoms Performance: 1.020 ns/day, 23.539 hours/ns, 11.801 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.209 | 84.209 | 84.209 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.1155 | 0.1155 | 0.1155 | 0.0 | 0.14 Output | 8.65e-05 | 8.65e-05 | 8.65e-05 | 0.0 | 0.00 Modify | 0.35895 | 0.35895 | 0.35895 | 0.0 | 0.42 Other | | 0.05739 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01405e+06 ave 1.01405e+06 max 1.01405e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014048 Ave neighs/atom = 126.75600 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.991061346216, Press = -2.04120099289798 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58306.159 -58306.159 -58629.589 -58629.589 312.80893 312.80893 45310.973 45310.973 -816.70855 -816.70855 22000 -58306.268 -58306.268 -58632.186 -58632.186 315.21603 315.21603 45280.54 45280.54 1967.9547 1967.9547 Loop time of 76.5467 on 1 procs for 1000 steps with 8000 atoms Performance: 1.129 ns/day, 21.263 hours/ns, 13.064 timesteps/s 87.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 76.03 | 76.03 | 76.03 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094676 | 0.094676 | 0.094676 | 0.0 | 0.12 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.38491 | 0.38491 | 0.38491 | 0.0 | 0.50 Other | | 0.03683 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01348e+06 ave 1.01348e+06 max 1.01348e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013482 Ave neighs/atom = 126.68525 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.956107634461, Press = -2.89566605343982 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58306.268 -58306.268 -58632.186 -58632.186 315.21603 315.21603 45280.54 45280.54 1967.9547 1967.9547 23000 -58306.248 -58306.248 -58629.167 -58629.167 312.31539 312.31539 45339.513 45339.513 -3640.4429 -3640.4429 Loop time of 75.1529 on 1 procs for 1000 steps with 8000 atoms Performance: 1.150 ns/day, 20.876 hours/ns, 13.306 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.637 | 74.637 | 74.637 | 0.0 | 99.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.0958 | 0.0958 | 0.0958 | 0.0 | 0.13 Output | 4.63e-05 | 4.63e-05 | 4.63e-05 | 0.0 | 0.00 Modify | 0.38368 | 0.38368 | 0.38368 | 0.0 | 0.51 Other | | 0.03674 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01522e+06 ave 1.01522e+06 max 1.01522e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015216 Ave neighs/atom = 126.90200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.893556126524, Press = -5.05533847083084 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58306.248 -58306.248 -58629.167 -58629.167 312.31539 312.31539 45339.513 45339.513 -3640.4429 -3640.4429 24000 -58304.659 -58304.659 -58626.744 -58626.744 311.50898 311.50898 45278.812 45278.812 2390.816 2390.816 Loop time of 75.0483 on 1 procs for 1000 steps with 8000 atoms Performance: 1.151 ns/day, 20.847 hours/ns, 13.325 timesteps/s 89.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.523 | 74.523 | 74.523 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11408 | 0.11408 | 0.11408 | 0.0 | 0.15 Output | 4.66e-05 | 4.66e-05 | 4.66e-05 | 0.0 | 0.00 Modify | 0.37373 | 0.37373 | 0.37373 | 0.0 | 0.50 Other | | 0.03706 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01216e+06 ave 1.01216e+06 max 1.01216e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1012156 Ave neighs/atom = 126.51950 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.902895745853, Press = 1.65547200519892 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58304.659 -58304.659 -58626.744 -58626.744 311.50898 311.50898 45278.812 45278.812 2390.816 2390.816 25000 -58305.548 -58305.548 -58629.69 -58629.69 313.49858 313.49858 45303.165 45303.165 -64.50672 -64.50672 Loop time of 72.5097 on 1 procs for 1000 steps with 8000 atoms Performance: 1.192 ns/day, 20.142 hours/ns, 13.791 timesteps/s 92.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 72.032 | 72.032 | 72.032 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075865 | 0.075865 | 0.075865 | 0.0 | 0.10 Output | 5.52e-05 | 5.52e-05 | 5.52e-05 | 0.0 | 0.00 Modify | 0.36432 | 0.36432 | 0.36432 | 0.0 | 0.50 Other | | 0.03759 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01570e+06 ave 1.0157e+06 max 1.0157e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1015696 Ave neighs/atom = 126.96200 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.899649814798, Press = -5.28298471878777 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58305.548 -58305.548 -58629.69 -58629.69 313.49858 313.49858 45303.165 45303.165 -64.50672 -64.50672 26000 -58307.575 -58307.575 -58630.669 -58630.669 312.48462 312.48462 45306.314 45306.314 -435.19159 -435.19159 Loop time of 71.5123 on 1 procs for 1000 steps with 8000 atoms Performance: 1.208 ns/day, 19.865 hours/ns, 13.984 timesteps/s 93.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.04 | 71.04 | 71.04 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07939 | 0.07939 | 0.07939 | 0.0 | 0.11 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.35443 | 0.35443 | 0.35443 | 0.0 | 0.50 Other | | 0.03803 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01449e+06 ave 1.01449e+06 max 1.01449e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014490 Ave neighs/atom = 126.81125 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.985376638967, Press = -0.394063235700465 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58307.575 -58307.575 -58630.669 -58630.669 312.48462 312.48462 45306.314 45306.314 -435.19159 -435.19159 27000 -58301.617 -58301.617 -58631.497 -58631.497 319.04764 319.04764 45298.261 45298.261 385.70176 385.70176 Loop time of 74.9454 on 1 procs for 1000 steps with 8000 atoms Performance: 1.153 ns/day, 20.818 hours/ns, 13.343 timesteps/s 89.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 74.455 | 74.455 | 74.455 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075153 | 0.075153 | 0.075153 | 0.0 | 0.10 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.37762 | 0.37762 | 0.37762 | 0.0 | 0.50 Other | | 0.03725 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01403e+06 ave 1.01403e+06 max 1.01403e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014030 Ave neighs/atom = 126.75375 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 312.99739139156, Press = -2.77316579062792 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58301.617 -58301.617 -58631.497 -58631.497 319.04764 319.04764 45298.261 45298.261 385.70176 385.70176 28000 -58307.003 -58307.003 -58627.969 -58627.969 310.42617 310.42617 45304.958 45304.958 -171.91437 -171.91437 Loop time of 73.8894 on 1 procs for 1000 steps with 8000 atoms Performance: 1.169 ns/day, 20.525 hours/ns, 13.534 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.425 | 73.425 | 73.425 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075523 | 0.075523 | 0.075523 | 0.0 | 0.10 Output | 4.69e-05 | 4.69e-05 | 4.69e-05 | 0.0 | 0.00 Modify | 0.35168 | 0.35168 | 0.35168 | 0.0 | 0.48 Other | | 0.03676 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01425e+06 ave 1.01425e+06 max 1.01425e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014246 Ave neighs/atom = 126.78075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.024111950454, Press = -2.02321743527416 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58307.003 -58307.003 -58627.969 -58627.969 310.42617 310.42617 45304.958 45304.958 -171.91437 -171.91437 29000 -58305.022 -58305.022 -58634.321 -58634.321 318.48508 318.48508 45297.587 45297.587 196.35405 196.35405 Loop time of 68.5577 on 1 procs for 1000 steps with 8000 atoms Performance: 1.260 ns/day, 19.044 hours/ns, 14.586 timesteps/s 97.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 68.111 | 68.111 | 68.111 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074415 | 0.074415 | 0.074415 | 0.0 | 0.11 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.33583 | 0.33583 | 0.33583 | 0.0 | 0.49 Other | | 0.0367 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01377e+06 ave 1.01377e+06 max 1.01377e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1013768 Ave neighs/atom = 126.72100 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.090438025399, Press = -1.91677501323437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58305.022 -58305.022 -58634.321 -58634.321 318.48508 318.48508 45297.587 45297.587 196.35405 196.35405 30000 -58309.505 -58309.505 -58629.752 -58629.752 309.73121 309.73121 45305.841 45305.841 -331.76102 -331.76102 Loop time of 67.8976 on 1 procs for 1000 steps with 8000 atoms Performance: 1.273 ns/day, 18.860 hours/ns, 14.728 timesteps/s 98.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.462 | 67.462 | 67.462 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074404 | 0.074404 | 0.074404 | 0.0 | 0.11 Output | 4.65e-05 | 4.65e-05 | 4.65e-05 | 0.0 | 0.00 Modify | 0.32457 | 0.32457 | 0.32457 | 0.0 | 0.48 Other | | 0.03681 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01424e+06 ave 1.01424e+06 max 1.01424e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014240 Ave neighs/atom = 126.78000 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.115000978731, Press = -3.21080282737542 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 9.891 | 9.891 | 9.891 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58309.505 -58309.505 -58629.752 -58629.752 309.73121 309.73121 45305.841 45305.841 -331.76102 -331.76102 31000 -58302.183 -58302.183 -58628.388 -58628.388 315.49321 315.49321 45304.225 45304.225 -4.9621802 -4.9621802 Loop time of 68.2039 on 1 procs for 1000 steps with 8000 atoms Performance: 1.267 ns/day, 18.946 hours/ns, 14.662 timesteps/s 97.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.767 | 67.767 | 67.767 | 0.0 | 99.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074473 | 0.074473 | 0.074473 | 0.0 | 0.11 Output | 4.6e-05 | 4.6e-05 | 4.6e-05 | 0.0 | 0.00 Modify | 0.32586 | 0.32586 | 0.32586 | 0.0 | 0.48 Other | | 0.03656 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 10629.0 ave 10629 max 10629 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 1.01417e+06 ave 1.01417e+06 max 1.01417e+06 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 1014166 Ave neighs/atom = 126.77075 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" jump SELF break # Write final averaged volume to file if temperature and volume have converged; otherwise wirte a # flag to indicate non-convergence. variable myStep equal step if "${myStep} < 2000000" then "print '${V}' file output/vol_T313.15.out" else "print 'not_converged' file output/vol_T313.15.out" print '${V}' file output/vol_T313.15.out 45301.0886617816 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0