# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 3.5577528923749933*${_u_distance} variable latticeconst_converted equal 3.5577528923749933*1 lattice diamond ${latticeconst_converted} lattice diamond 3.55775289237499 Lattice spacing in x,y,z = 3.5577529 3.5577529 3.5577529 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0.0000000 0.0000000 0.0000000) to (35.577529 35.577529 35.577529) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 8000 atoms create_atoms CPU = 0.002 seconds variable mass_converted equal 12.0107*${_u_mass} variable mass_converted equal 12.0107*1 kim_interactions C #=== BEGIN kim_interactions ================================== pair_style kim Tersoff_LAMMPS_AlbeNordlundAverback_2002_PtC__MO_500121566391_003 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 45032.6330876461 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45032.6330876461/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 45032.6330876461/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 45032.6330876461/(1*1*${_u_distance}) variable V0_metal equal 45032.6330876461/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 45032.6330876461*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 45032.6330876461 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 5.3 ghost atom cutoff = 5.3 binsize = 2.65, bins = 14 14 14 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, ghost, cut 5.300000000000001 pair build: full/bin/ghost stencil: full/ghost/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 12.71 | 12.71 | 12.71 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -58323.984 -58323.984 -58585.729 -58585.729 253.15 253.15 45032.633 45032.633 6208.1922 6208.1922 1000 -58039.322 -58039.322 -58298.002 -58298.002 250.18576 250.18576 45195.891 45195.891 -1528.153 -1528.153 Loop time of 63.5761 on 1 procs for 1000 steps with 8000 atoms Performance: 1.359 ns/day, 17.660 hours/ns, 15.729 timesteps/s 84.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 63.132 | 63.132 | 63.132 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.054568 | 0.054568 | 0.054568 | 0.0 | 0.09 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.33859 | 0.33859 | 0.33859 | 0.0 | 0.53 Other | | 0.05046 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8601.00 ave 8601 max 8601 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -58039.322 -58039.322 -58298.002 -58298.002 250.18576 250.18576 45195.891 45195.891 -1528.153 -1528.153 2000 -58066.096 -58066.096 -58319.191 -58319.191 244.78464 244.78464 45187.111 45187.111 -1259.8606 -1259.8606 Loop time of 67.8897 on 1 procs for 1000 steps with 8000 atoms Performance: 1.273 ns/day, 18.858 hours/ns, 14.730 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.451 | 67.451 | 67.451 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.079735 | 0.079735 | 0.079735 | 0.0 | 0.12 Output | 5.34e-05 | 5.34e-05 | 5.34e-05 | 0.0 | 0.00 Modify | 0.30565 | 0.30565 | 0.30565 | 0.0 | 0.45 Other | | 0.0528 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8850.00 ave 8850 max 8850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925344.0 ave 925344 max 925344 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925344 Ave neighs/atom = 115.66800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -58066.096 -58066.096 -58319.191 -58319.191 244.78464 244.78464 45187.111 45187.111 -1259.8606 -1259.8606 3000 -58055.235 -58055.235 -58319.764 -58319.764 255.84215 255.84215 45156.466 45156.466 1356.2915 1356.2915 Loop time of 65.6961 on 1 procs for 1000 steps with 8000 atoms Performance: 1.315 ns/day, 18.249 hours/ns, 15.222 timesteps/s 91.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.286 | 65.286 | 65.286 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058014 | 0.058014 | 0.058014 | 0.0 | 0.09 Output | 5.4e-05 | 5.4e-05 | 5.4e-05 | 0.0 | 0.00 Modify | 0.3193 | 0.3193 | 0.3193 | 0.0 | 0.49 Other | | 0.03262 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8808.00 ave 8808 max 8808 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926776.0 ave 926776 max 926776 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926776 Ave neighs/atom = 115.84700 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -58055.235 -58055.235 -58319.764 -58319.764 255.84215 255.84215 45156.466 45156.466 1356.2915 1356.2915 4000 -58057.085 -58057.085 -58314.625 -58314.625 249.08259 249.08259 45184.14 45184.14 -617.53756 -617.53756 Loop time of 71.7123 on 1 procs for 1000 steps with 8000 atoms Performance: 1.205 ns/day, 19.920 hours/ns, 13.945 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 71.241 | 71.241 | 71.241 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.060093 | 0.060093 | 0.060093 | 0.0 | 0.08 Output | 5.28e-05 | 5.28e-05 | 5.28e-05 | 0.0 | 0.00 Modify | 0.3779 | 0.3779 | 0.3779 | 0.0 | 0.53 Other | | 0.03368 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927792.0 ave 927792 max 927792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927792 Ave neighs/atom = 115.97400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -58057.085 -58057.085 -58314.625 -58314.625 249.08259 249.08259 45184.14 45184.14 -617.53756 -617.53756 5000 -58061.565 -58061.565 -58324.273 -58324.273 254.08151 254.08151 45195.258 45195.258 -2217.2253 -2217.2253 Loop time of 68.3486 on 1 procs for 1000 steps with 8000 atoms Performance: 1.264 ns/day, 18.986 hours/ns, 14.631 timesteps/s 88.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.934 | 67.934 | 67.934 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05932 | 0.05932 | 0.05932 | 0.0 | 0.09 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.32206 | 0.32206 | 0.32206 | 0.0 | 0.47 Other | | 0.03327 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848.00 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927490.0 ave 927490 max 927490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927490 Ave neighs/atom = 115.93625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.680105191002, Press = 970.842479296172 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -58061.565 -58061.565 -58324.273 -58324.273 254.08151 254.08151 45195.258 45195.258 -2217.2253 -2217.2253 6000 -58053.066 -58053.066 -58322.67 -58322.67 260.75142 260.75142 45130.304 45130.304 5407.8541 5407.8541 Loop time of 66.333 on 1 procs for 1000 steps with 8000 atoms Performance: 1.303 ns/day, 18.426 hours/ns, 15.075 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.888 | 65.888 | 65.888 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058323 | 0.058323 | 0.058323 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.35384 | 0.35384 | 0.35384 | 0.0 | 0.53 Other | | 0.03267 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8798.00 ave 8798 max 8798 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926488.0 ave 926488 max 926488 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926488 Ave neighs/atom = 115.81100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.846037216131, Press = 69.0678204715477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -58053.066 -58053.066 -58322.67 -58322.67 260.75142 260.75142 45130.304 45130.304 5407.8541 5407.8541 7000 -58062.709 -58062.709 -58318.23 -58318.23 247.13045 247.13045 45184.986 45184.986 -1299.7942 -1299.7942 Loop time of 71.3674 on 1 procs for 1000 steps with 8000 atoms Performance: 1.211 ns/day, 19.824 hours/ns, 14.012 timesteps/s 83.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 70.903 | 70.903 | 70.903 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077839 | 0.077839 | 0.077839 | 0.0 | 0.11 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.35389 | 0.35389 | 0.35389 | 0.0 | 0.50 Other | | 0.03257 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8827.00 ave 8827 max 8827 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 930832.0 ave 930832 max 930832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930832 Ave neighs/atom = 116.35400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.986755780046, Press = -5.37134163540093 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -58062.709 -58062.709 -58318.23 -58318.23 247.13045 247.13045 45184.986 45184.986 -1299.7942 -1299.7942 8000 -58054.768 -58054.768 -58323.146 -58323.146 259.56568 259.56568 45186.907 45186.907 -803.14003 -803.14003 Loop time of 129.307 on 1 procs for 1000 steps with 8000 atoms Performance: 0.668 ns/day, 35.919 hours/ns, 7.734 timesteps/s 46.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 128.38 | 128.38 | 128.38 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11669 | 0.11669 | 0.11669 | 0.0 | 0.09 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.74923 | 0.74923 | 0.74923 | 0.0 | 0.58 Other | | 0.06334 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8848.00 ave 8848 max 8848 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925964.0 ave 925964 max 925964 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925964 Ave neighs/atom = 115.74550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.129951102196, Press = 21.8857371542346 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -58054.768 -58054.768 -58323.146 -58323.146 259.56568 259.56568 45186.907 45186.907 -803.14003 -803.14003 9000 -58059.257 -58059.257 -58313.026 -58313.026 245.43535 245.43535 45161.995 45161.995 1343.5859 1343.5859 Loop time of 128.111 on 1 procs for 1000 steps with 8000 atoms Performance: 0.674 ns/day, 35.586 hours/ns, 7.806 timesteps/s 46.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 127.22 | 127.22 | 127.22 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10008 | 0.10008 | 0.10008 | 0.0 | 0.08 Output | 7.04e-05 | 7.04e-05 | 7.04e-05 | 0.0 | 0.00 Modify | 0.70795 | 0.70795 | 0.70795 | 0.0 | 0.55 Other | | 0.08299 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8775.00 ave 8775 max 8775 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928024.0 ave 928024 max 928024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928024 Ave neighs/atom = 116.00300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.028306976482, Press = 12.1685881449178 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -58059.257 -58059.257 -58313.026 -58313.026 245.43535 245.43535 45161.995 45161.995 1343.5859 1343.5859 10000 -58060.604 -58060.604 -58325.384 -58325.384 256.08574 256.08574 45179.623 45179.623 -373.94278 -373.94278 Loop time of 125.584 on 1 procs for 1000 steps with 8000 atoms Performance: 0.688 ns/day, 34.884 hours/ns, 7.963 timesteps/s 47.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 124.69 | 124.69 | 124.69 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.13998 | 0.13998 | 0.13998 | 0.0 | 0.11 Output | 4.3e-05 | 4.3e-05 | 4.3e-05 | 0.0 | 0.00 Modify | 0.72008 | 0.72008 | 0.72008 | 0.0 | 0.57 Other | | 0.03561 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8817.00 ave 8817 max 8817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926968.0 ave 926968 max 926968 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926968 Ave neighs/atom = 115.87100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.12762744812, Press = -1.54910163129196 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -58060.604 -58060.604 -58325.384 -58325.384 256.08574 256.08574 45179.623 45179.623 -373.94278 -373.94278 11000 -58054.561 -58054.561 -58315.697 -58315.697 252.56074 252.56074 45211.213 45211.213 -3805.8011 -3805.8011 Loop time of 124.195 on 1 procs for 1000 steps with 8000 atoms Performance: 0.696 ns/day, 34.499 hours/ns, 8.052 timesteps/s 48.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 123.42 | 123.42 | 123.42 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.14037 | 0.14037 | 0.14037 | 0.0 | 0.11 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.5479 | 0.5479 | 0.5479 | 0.0 | 0.44 Other | | 0.09056 | | | 0.07 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8812.00 ave 8812 max 8812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928752.0 ave 928752 max 928752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928752 Ave neighs/atom = 116.09400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.02041883577, Press = 15.1686028928082 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -58054.561 -58054.561 -58315.697 -58315.697 252.56074 252.56074 45211.213 45211.213 -3805.8011 -3805.8011 12000 -58061.55 -58061.55 -58325.76 -58325.76 255.53467 255.53467 45133.528 45133.528 4580.0361 4580.0361 Loop time of 123.784 on 1 procs for 1000 steps with 8000 atoms Performance: 0.698 ns/day, 34.384 hours/ns, 8.079 timesteps/s 48.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 122.97 | 122.97 | 122.97 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11009 | 0.11009 | 0.11009 | 0.0 | 0.09 Output | 3.56e-05 | 3.56e-05 | 3.56e-05 | 0.0 | 0.00 Modify | 0.66663 | 0.66663 | 0.66663 | 0.0 | 0.54 Other | | 0.03305 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8825.00 ave 8825 max 8825 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924810.0 ave 924810 max 924810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924810 Ave neighs/atom = 115.60125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.989573998931, Press = 11.7062128734086 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -58061.55 -58061.55 -58325.76 -58325.76 255.53467 255.53467 45133.528 45133.528 4580.0361 4580.0361 13000 -58055.677 -58055.677 -58319.775 -58319.775 255.4255 255.4255 45179.766 45179.766 -206.66476 -206.66476 Loop time of 116.79 on 1 procs for 1000 steps with 8000 atoms Performance: 0.740 ns/day, 32.442 hours/ns, 8.562 timesteps/s 51.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 116.03 | 116.03 | 116.03 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099927 | 0.099927 | 0.099927 | 0.0 | 0.09 Output | 4.55e-05 | 4.55e-05 | 4.55e-05 | 0.0 | 0.00 Modify | 0.60401 | 0.60401 | 0.60401 | 0.0 | 0.52 Other | | 0.05273 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864.00 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 930152.0 ave 930152 max 930152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 930152 Ave neighs/atom = 116.26900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.90761628012, Press = 1.59489727847639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -58055.677 -58055.677 -58319.775 -58319.775 255.4255 255.4255 45179.766 45179.766 -206.66476 -206.66476 14000 -58064.472 -58064.472 -58324.819 -58324.819 251.7983 251.7983 45180.654 45180.654 -267.96212 -267.96212 Loop time of 111.259 on 1 procs for 1000 steps with 8000 atoms Performance: 0.777 ns/day, 30.905 hours/ns, 8.988 timesteps/s 54.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.46 | 110.46 | 110.46 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099978 | 0.099978 | 0.099978 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.5959 | 0.5959 | 0.5959 | 0.0 | 0.54 Other | | 0.1031 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8811.00 ave 8811 max 8811 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927698.0 ave 927698 max 927698 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927698 Ave neighs/atom = 115.96225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.884369211083, Press = 7.38087894476204 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -58064.472 -58064.472 -58324.819 -58324.819 251.7983 251.7983 45180.654 45180.654 -267.96212 -267.96212 15000 -58056.221 -58056.221 -58317.575 -58317.575 252.77193 252.77193 45155.405 45155.405 2093.3523 2093.3523 Loop time of 113.403 on 1 procs for 1000 steps with 8000 atoms Performance: 0.762 ns/day, 31.501 hours/ns, 8.818 timesteps/s 52.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 112.75 | 112.75 | 112.75 | 0.0 | 99.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12009 | 0.12009 | 0.12009 | 0.0 | 0.11 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.45693 | 0.45693 | 0.45693 | 0.0 | 0.40 Other | | 0.0731 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8841.00 ave 8841 max 8841 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 929060.0 ave 929060 max 929060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929060 Ave neighs/atom = 116.13250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.837697777323, Press = 5.23076936411085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -58056.221 -58056.221 -58317.575 -58317.575 252.77193 252.77193 45155.405 45155.405 2093.3523 2093.3523 16000 -58059.016 -58059.016 -58317.34 -58317.34 249.84105 249.84105 45185.619 45185.619 -1072.5902 -1072.5902 Loop time of 97.4181 on 1 procs for 1000 steps with 8000 atoms Performance: 0.887 ns/day, 27.061 hours/ns, 10.265 timesteps/s 60.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 96.88 | 96.88 | 96.88 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10096 | 0.10096 | 0.10096 | 0.0 | 0.10 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.4047 | 0.4047 | 0.4047 | 0.0 | 0.42 Other | | 0.03262 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8821.00 ave 8821 max 8821 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928240.0 ave 928240 max 928240 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928240 Ave neighs/atom = 116.03000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.87920440365, Press = -3.42464066029636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -58059.016 -58059.016 -58317.34 -58317.34 249.84105 249.84105 45185.619 45185.619 -1072.5902 -1072.5902 17000 -58051.42 -58051.42 -58315.585 -58315.585 255.49111 255.49111 45208.632 45208.632 -3366.1336 -3366.1336 Loop time of 110.956 on 1 procs for 1000 steps with 8000 atoms Performance: 0.779 ns/day, 30.821 hours/ns, 9.013 timesteps/s 53.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 110.18 | 110.18 | 110.18 | 0.0 | 99.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.124 | 0.124 | 0.124 | 0.0 | 0.11 Output | 4.48e-05 | 4.48e-05 | 4.48e-05 | 0.0 | 0.00 Modify | 0.59898 | 0.59898 | 0.59898 | 0.0 | 0.54 Other | | 0.05299 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8774.00 ave 8774 max 8774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927210.0 ave 927210 max 927210 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927210 Ave neighs/atom = 115.90125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 252.942879693581, Press = 7.52865199915253 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -58051.42 -58051.42 -58315.585 -58315.585 255.49111 255.49111 45208.632 45208.632 -3366.1336 -3366.1336 18000 -58059.572 -58059.572 -58319.366 -58319.366 251.26387 251.26387 45157.869 45157.869 1590.5692 1590.5692 Loop time of 107.398 on 1 procs for 1000 steps with 8000 atoms Performance: 0.804 ns/day, 29.833 hours/ns, 9.311 timesteps/s 55.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.68 | 106.68 | 106.68 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089298 | 0.089298 | 0.089298 | 0.0 | 0.08 Output | 4.41e-05 | 4.41e-05 | 4.41e-05 | 0.0 | 0.00 Modify | 0.5402 | 0.5402 | 0.5402 | 0.0 | 0.50 Other | | 0.09262 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8864.00 ave 8864 max 8864 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 924868.0 ave 924868 max 924868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 924868 Ave neighs/atom = 115.60850 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.023217569288, Press = 4.81977441261539 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -58059.572 -58059.572 -58319.366 -58319.366 251.26387 251.26387 45157.869 45157.869 1590.5692 1590.5692 19000 -58053.734 -58053.734 -58316.256 -58316.256 253.90243 253.90243 45180.875 45180.875 -373.71622 -373.71622 Loop time of 108.897 on 1 procs for 1000 steps with 8000 atoms Performance: 0.793 ns/day, 30.249 hours/ns, 9.183 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 108.21 | 108.21 | 108.21 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.061569 | 0.061569 | 0.061569 | 0.0 | 0.06 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.59492 | 0.59492 | 0.59492 | 0.0 | 0.55 Other | | 0.03319 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8847.00 ave 8847 max 8847 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928720.0 ave 928720 max 928720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928720 Ave neighs/atom = 116.09000 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087851301519, Press = 1.13374845939877 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -58053.734 -58053.734 -58316.256 -58316.256 253.90243 253.90243 45180.875 45180.875 -373.71622 -373.71622 20000 -58061.734 -58061.734 -58320.58 -58320.58 250.34618 250.34618 45185.407 45185.407 -1068.5937 -1068.5937 Loop time of 107.459 on 1 procs for 1000 steps with 8000 atoms Performance: 0.804 ns/day, 29.850 hours/ns, 9.306 timesteps/s 55.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 106.89 | 106.89 | 106.89 | 0.0 | 99.47 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080015 | 0.080015 | 0.080015 | 0.0 | 0.07 Output | 4.47e-05 | 4.47e-05 | 4.47e-05 | 0.0 | 0.00 Modify | 0.39538 | 0.39538 | 0.39538 | 0.0 | 0.37 Other | | 0.09292 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8802.00 ave 8802 max 8802 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926742.0 ave 926742 max 926742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926742 Ave neighs/atom = 115.84275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.123802106112, Press = 4.13153559842519 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -58061.734 -58061.734 -58320.58 -58320.58 250.34618 250.34618 45185.407 45185.407 -1068.5937 -1068.5937 21000 -58053.655 -58053.655 -58317.769 -58317.769 255.44166 255.44166 45157.57 45157.57 2191.5465 2191.5465 Loop time of 94.5104 on 1 procs for 1000 steps with 8000 atoms Performance: 0.914 ns/day, 26.253 hours/ns, 10.581 timesteps/s 63.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 93.765 | 93.765 | 93.765 | 0.0 | 99.21 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12274 | 0.12274 | 0.12274 | 0.0 | 0.13 Output | 5.58e-05 | 5.58e-05 | 5.58e-05 | 0.0 | 0.00 Modify | 0.58976 | 0.58976 | 0.58976 | 0.0 | 0.62 Other | | 0.03257 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8805.00 ave 8805 max 8805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927538.0 ave 927538 max 927538 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927538 Ave neighs/atom = 115.94225 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.161410727751, Press = 3.96817519569422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -58053.655 -58053.655 -58317.769 -58317.769 255.44166 255.44166 45157.57 45157.57 2191.5465 2191.5465 22000 -58059.291 -58059.291 -58322.244 -58322.244 254.31775 254.31775 45181.748 45181.748 -858.85729 -858.85729 Loop time of 99.7419 on 1 procs for 1000 steps with 8000 atoms Performance: 0.866 ns/day, 27.706 hours/ns, 10.026 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.196 | 99.196 | 99.196 | 0.0 | 99.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10539 | 0.10539 | 0.10539 | 0.0 | 0.11 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.40724 | 0.40724 | 0.40724 | 0.0 | 0.41 Other | | 0.03289 | | | 0.03 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8865.00 ave 8865 max 8865 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928584.0 ave 928584 max 928584 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928584 Ave neighs/atom = 116.07300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.148965838863, Press = -2.84111400338265 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -58059.291 -58059.291 -58322.244 -58322.244 254.31775 254.31775 45181.748 45181.748 -858.85729 -858.85729 23000 -58066.134 -58066.134 -58322.29 -58322.29 247.74496 247.74496 45205.608 45205.608 -3291.5811 -3291.5811 Loop time of 99.7739 on 1 procs for 1000 steps with 8000 atoms Performance: 0.866 ns/day, 27.715 hours/ns, 10.023 timesteps/s 59.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 99.122 | 99.122 | 99.122 | 0.0 | 99.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099536 | 0.099536 | 0.099536 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.45989 | 0.45989 | 0.45989 | 0.0 | 0.46 Other | | 0.09257 | | | 0.09 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926704.0 ave 926704 max 926704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926704 Ave neighs/atom = 115.83800 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.130019938371, Press = 4.83927753328325 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -58066.134 -58066.134 -58322.29 -58322.29 247.74496 247.74496 45205.608 45205.608 -3291.5811 -3291.5811 24000 -58057.153 -58057.153 -58318.092 -58318.092 252.37095 252.37095 45167.746 45167.746 885.97644 885.97644 Loop time of 93.6131 on 1 procs for 1000 steps with 8000 atoms Performance: 0.923 ns/day, 26.004 hours/ns, 10.682 timesteps/s 63.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 92.985 | 92.985 | 92.985 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059505 | 0.059505 | 0.059505 | 0.0 | 0.06 Output | 3.66e-05 | 3.66e-05 | 3.66e-05 | 0.0 | 0.00 Modify | 0.53562 | 0.53562 | 0.53562 | 0.0 | 0.57 Other | | 0.03279 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925708.0 ave 925708 max 925708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925708 Ave neighs/atom = 115.71350 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.08777324005, Press = 3.19503928047874 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -58057.153 -58057.153 -58318.092 -58318.092 252.37095 252.37095 45167.746 45167.746 885.97644 885.97644 25000 -58059.5 -58059.5 -58320.23 -58320.23 252.16855 252.16855 45178.466 45178.466 -183.32081 -183.32081 Loop time of 84.6667 on 1 procs for 1000 steps with 8000 atoms Performance: 1.020 ns/day, 23.519 hours/ns, 11.811 timesteps/s 70.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 84.067 | 84.067 | 84.067 | 0.0 | 99.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.099366 | 0.099366 | 0.099366 | 0.0 | 0.12 Output | 4.45e-05 | 4.45e-05 | 4.45e-05 | 0.0 | 0.00 Modify | 0.44652 | 0.44652 | 0.44652 | 0.0 | 0.53 Other | | 0.05337 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927768.0 ave 927768 max 927768 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927768 Ave neighs/atom = 115.97100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.034498246464, Press = 1.16656088923313 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -58059.5 -58059.5 -58320.23 -58320.23 252.16855 252.16855 45178.466 45178.466 -183.32081 -183.32081 26000 -58060.898 -58060.898 -58322.302 -58322.302 252.82012 252.82012 45185.542 45185.542 -1001.8563 -1001.8563 Loop time of 82.8858 on 1 procs for 1000 steps with 8000 atoms Performance: 1.042 ns/day, 23.024 hours/ns, 12.065 timesteps/s 72.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 82.252 | 82.252 | 82.252 | 0.0 | 99.24 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11967 | 0.11967 | 0.11967 | 0.0 | 0.14 Output | 3.64e-05 | 3.64e-05 | 3.64e-05 | 0.0 | 0.00 Modify | 0.48102 | 0.48102 | 0.48102 | 0.0 | 0.58 Other | | 0.03328 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927678.0 ave 927678 max 927678 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927678 Ave neighs/atom = 115.95975 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.048189965864, Press = 3.05151187059567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -58060.898 -58060.898 -58322.302 -58322.302 252.82012 252.82012 45185.542 45185.542 -1001.8563 -1001.8563 27000 -58055.776 -58055.776 -58319.615 -58319.615 255.17533 255.17533 45150.285 45150.285 2864.2288 2864.2288 Loop time of 82.4779 on 1 procs for 1000 steps with 8000 atoms Performance: 1.048 ns/day, 22.911 hours/ns, 12.124 timesteps/s 71.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 81.883 | 81.883 | 81.883 | 0.0 | 99.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078724 | 0.078724 | 0.078724 | 0.0 | 0.10 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.46413 | 0.46413 | 0.46413 | 0.0 | 0.56 Other | | 0.05234 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801.00 ave 8801 max 8801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927860.0 ave 927860 max 927860 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927860 Ave neighs/atom = 115.98250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.106122413588, Press = 2.82272331483711 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -58055.776 -58055.776 -58319.615 -58319.615 255.17533 255.17533 45150.285 45150.285 2864.2288 2864.2288 28000 -58055.459 -58055.459 -58317.44 -58317.44 253.37884 253.37884 45189.067 45189.067 -1185.1152 -1185.1152 Loop time of 74.4207 on 1 procs for 1000 steps with 8000 atoms Performance: 1.161 ns/day, 20.672 hours/ns, 13.437 timesteps/s 79.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 73.963 | 73.963 | 73.963 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059073 | 0.059073 | 0.059073 | 0.0 | 0.08 Output | 4.62e-05 | 4.62e-05 | 4.62e-05 | 0.0 | 0.00 Modify | 0.3662 | 0.3662 | 0.3662 | 0.0 | 0.49 Other | | 0.03279 | | | 0.04 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8844.00 ave 8844 max 8844 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928310.0 ave 928310 max 928310 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928310 Ave neighs/atom = 116.03875 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.121359978864, Press = -1.65255583301072 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -58055.459 -58055.459 -58317.44 -58317.44 253.37884 253.37884 45189.067 45189.067 -1185.1152 -1185.1152 29000 -58061.832 -58061.832 -58321.774 -58321.774 251.40587 251.40587 45194.902 45194.902 -1741.0944 -1741.0944 Loop time of 68.5541 on 1 procs for 1000 steps with 8000 atoms Performance: 1.260 ns/day, 19.043 hours/ns, 14.587 timesteps/s 86.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 67.963 | 67.963 | 67.963 | 0.0 | 99.14 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089167 | 0.089167 | 0.089167 | 0.0 | 0.13 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.44948 | 0.44948 | 0.44948 | 0.0 | 0.66 Other | | 0.05251 | | | 0.08 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8837.00 ave 8837 max 8837 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926484.0 ave 926484 max 926484 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926484 Ave neighs/atom = 115.81050 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.1700331478, Press = 3.36069089866727 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -58061.832 -58061.832 -58321.774 -58321.774 251.40587 251.40587 45194.902 45194.902 -1741.0944 -1741.0944 30000 -58057.533 -58057.533 -58317.905 -58317.905 251.8216 251.8216 45160.161 45160.161 1600.3117 1600.3117 Loop time of 66.2473 on 1 procs for 1000 steps with 8000 atoms Performance: 1.304 ns/day, 18.402 hours/ns, 15.095 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.808 | 65.808 | 65.808 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.080986 | 0.080986 | 0.080986 | 0.0 | 0.12 Output | 3.6e-05 | 3.6e-05 | 3.6e-05 | 0.0 | 0.00 Modify | 0.32568 | 0.32568 | 0.32568 | 0.0 | 0.49 Other | | 0.03218 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8801.00 ave 8801 max 8801 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927512.0 ave 927512 max 927512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927512 Ave neighs/atom = 115.93900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.160005202581, Press = 2.10899955882355 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -58057.533 -58057.533 -58317.905 -58317.905 251.8216 251.8216 45160.161 45160.161 1600.3117 1600.3117 31000 -58061.454 -58061.454 -58320.459 -58320.459 250.49999 250.49999 45177.971 45177.971 -224.46879 -224.46879 Loop time of 64.4858 on 1 procs for 1000 steps with 8000 atoms Performance: 1.340 ns/day, 17.913 hours/ns, 15.507 timesteps/s 92.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.089 | 64.089 | 64.089 | 0.0 | 99.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058647 | 0.058647 | 0.058647 | 0.0 | 0.09 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30522 | 0.30522 | 0.30522 | 0.0 | 0.47 Other | | 0.03237 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8799.00 ave 8799 max 8799 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927770.0 ave 927770 max 927770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927770 Ave neighs/atom = 115.97125 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.108298000507, Press = 1.24018357613591 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -58061.454 -58061.454 -58320.459 -58320.459 250.49999 250.49999 45177.971 45177.971 -224.46879 -224.46879 32000 -58057.263 -58057.263 -58319.194 -58319.194 253.33063 253.33063 45181.664 45181.664 -487.32414 -487.32414 Loop time of 66.6882 on 1 procs for 1000 steps with 8000 atoms Performance: 1.296 ns/day, 18.524 hours/ns, 14.995 timesteps/s 89.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 66.272 | 66.272 | 66.272 | 0.0 | 99.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058578 | 0.058578 | 0.058578 | 0.0 | 0.09 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.32524 | 0.32524 | 0.32524 | 0.0 | 0.49 Other | | 0.03239 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8846.00 ave 8846 max 8846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927140.0 ave 927140 max 927140 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927140 Ave neighs/atom = 115.89250 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.087300453217, Press = 1.66294013882119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -58057.263 -58057.263 -58319.194 -58319.194 253.33063 253.33063 45181.664 45181.664 -487.32414 -487.32414 33000 -58053.078 -58053.078 -58314.617 -58314.617 252.95091 252.95091 45172.813 45172.813 714.08477 714.08477 Loop time of 65.4892 on 1 procs for 1000 steps with 8000 atoms Performance: 1.319 ns/day, 18.191 hours/ns, 15.270 timesteps/s 89.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.095 | 65.095 | 65.095 | 0.0 | 99.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058361 | 0.058361 | 0.058361 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.30289 | 0.30289 | 0.30289 | 0.0 | 0.46 Other | | 0.03241 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8817.00 ave 8817 max 8817 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927462.0 ave 927462 max 927462 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927462 Ave neighs/atom = 115.93275 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.081642853917, Press = 1.91087368828507 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -58053.078 -58053.078 -58314.617 -58314.617 252.95091 252.95091 45172.813 45172.813 714.08477 714.08477 34000 -58060.339 -58060.339 -58319.494 -58319.494 250.64545 250.64545 45172.161 45172.161 500.3976 500.3976 Loop time of 65.251 on 1 procs for 1000 steps with 8000 atoms Performance: 1.324 ns/day, 18.125 hours/ns, 15.325 timesteps/s 90.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.777 | 64.777 | 64.777 | 0.0 | 99.27 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05808 | 0.05808 | 0.05808 | 0.0 | 0.09 Output | 4.42e-05 | 4.42e-05 | 4.42e-05 | 0.0 | 0.00 Modify | 0.38386 | 0.38386 | 0.38386 | 0.0 | 0.59 Other | | 0.0324 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927406.0 ave 927406 max 927406 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927406 Ave neighs/atom = 115.92575 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.10985832799, Press = 0.580339940837608 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -58060.339 -58060.339 -58319.494 -58319.494 250.64545 250.64545 45172.161 45172.161 500.3976 500.3976 35000 -58056.273 -58056.273 -58320.641 -58320.641 255.68686 255.68686 45198.723 45198.723 -2248.5546 -2248.5546 Loop time of 66.187 on 1 procs for 1000 steps with 8000 atoms Performance: 1.305 ns/day, 18.385 hours/ns, 15.109 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.749 | 65.749 | 65.749 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058971 | 0.058971 | 0.058971 | 0.0 | 0.09 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.34669 | 0.34669 | 0.34669 | 0.0 | 0.52 Other | | 0.0328 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8850.00 ave 8850 max 8850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927916.0 ave 927916 max 927916 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927916 Ave neighs/atom = 115.98950 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.148298367898, Press = 1.23821037712443 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -58056.273 -58056.273 -58320.641 -58320.641 255.68686 255.68686 45198.723 45198.723 -2248.5546 -2248.5546 36000 -58053.696 -58053.696 -58318.585 -58318.585 256.19067 256.19067 45162.747 45162.747 1440.1123 1440.1123 Loop time of 65.8376 on 1 procs for 1000 steps with 8000 atoms Performance: 1.312 ns/day, 18.288 hours/ns, 15.189 timesteps/s 90.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.398 | 65.398 | 65.398 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058755 | 0.058755 | 0.058755 | 0.0 | 0.09 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.34846 | 0.34846 | 0.34846 | 0.0 | 0.53 Other | | 0.0325 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818.00 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926512.0 ave 926512 max 926512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926512 Ave neighs/atom = 115.81400 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.163379880695, Press = 2.820725031656 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -58053.696 -58053.696 -58318.585 -58318.585 256.19067 256.19067 45162.747 45162.747 1440.1123 1440.1123 37000 -58059.33 -58059.33 -58318.531 -58318.531 250.68939 250.68939 45165.926 45165.926 1128.8606 1128.8606 Loop time of 65.979 on 1 procs for 1000 steps with 8000 atoms Performance: 1.310 ns/day, 18.328 hours/ns, 15.156 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 65.561 | 65.561 | 65.561 | 0.0 | 99.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058495 | 0.058495 | 0.058495 | 0.0 | 0.09 Output | 4.4e-05 | 4.4e-05 | 4.4e-05 | 0.0 | 0.00 Modify | 0.32666 | 0.32666 | 0.32666 | 0.0 | 0.50 Other | | 0.03296 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927960.0 ave 927960 max 927960 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927960 Ave neighs/atom = 115.99500 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.15264083222, Press = -0.604418075155308 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -58059.33 -58059.33 -58318.531 -58318.531 250.68939 250.68939 45165.926 45165.926 1128.8606 1128.8606 38000 -58060.411 -58060.411 -58320.255 -58320.255 251.31175 251.31175 45201.35 45201.35 -2753.7853 -2753.7853 Loop time of 65.1179 on 1 procs for 1000 steps with 8000 atoms Performance: 1.327 ns/day, 18.088 hours/ns, 15.357 timesteps/s 91.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 64.684 | 64.684 | 64.684 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058103 | 0.058103 | 0.058103 | 0.0 | 0.09 Output | 3.58e-05 | 3.58e-05 | 3.58e-05 | 0.0 | 0.00 Modify | 0.34349 | 0.34349 | 0.34349 | 0.0 | 0.53 Other | | 0.0322 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8857.00 ave 8857 max 8857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927970.0 ave 927970 max 927970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927970 Ave neighs/atom = 115.99625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.139689382494, Press = 1.37969145085919 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -58060.411 -58060.411 -58320.255 -58320.255 251.31175 251.31175 45201.35 45201.35 -2753.7853 -2753.7853 39000 -58058.609 -58058.609 -58323.729 -58323.729 256.41389 256.41389 45162.525 45162.525 1546.7479 1546.7479 Loop time of 59.6995 on 1 procs for 1000 steps with 8000 atoms Performance: 1.447 ns/day, 16.583 hours/ns, 16.751 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.303 | 59.303 | 59.303 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058201 | 0.058201 | 0.058201 | 0.0 | 0.10 Output | 6.75e-05 | 6.75e-05 | 6.75e-05 | 0.0 | 0.00 Modify | 0.30582 | 0.30582 | 0.30582 | 0.0 | 0.51 Other | | 0.03254 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8813.00 ave 8813 max 8813 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 925946.0 ave 925946 max 925946 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 925946 Ave neighs/atom = 115.74325 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.098826325237, Press = 2.08387123028167 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -58058.609 -58058.609 -58323.729 -58323.729 256.41389 256.41389 45162.525 45162.525 1546.7479 1546.7479 40000 -58061.303 -58061.303 -58319.346 -58319.346 249.56971 249.56971 45172.869 45172.869 142.80436 142.80436 Loop time of 60.6378 on 1 procs for 1000 steps with 8000 atoms Performance: 1.425 ns/day, 16.844 hours/ns, 16.491 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.237 | 60.237 | 60.237 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058658 | 0.058658 | 0.058658 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30947 | 0.30947 | 0.30947 | 0.0 | 0.51 Other | | 0.03254 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8797.00 ave 8797 max 8797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 929048.0 ave 929048 max 929048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 929048 Ave neighs/atom = 116.13100 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.100444759416, Press = 0.386363761426942 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -58061.303 -58061.303 -58319.346 -58319.346 249.56971 249.56971 45172.869 45172.869 142.80436 142.80436 41000 -58054.372 -58054.372 -58318.958 -58318.958 255.89836 255.89836 45188.491 45188.491 -1260.7523 -1260.7523 Loop time of 59.9606 on 1 procs for 1000 steps with 8000 atoms Performance: 1.441 ns/day, 16.656 hours/ns, 16.678 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.564 | 59.564 | 59.564 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058416 | 0.058416 | 0.058416 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30536 | 0.30536 | 0.30536 | 0.0 | 0.51 Other | | 0.03252 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8834.00 ave 8834 max 8834 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927884.0 ave 927884 max 927884 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927884 Ave neighs/atom = 115.98550 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.131322971551, Press = 0.945643881830833 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -58054.372 -58054.372 -58318.958 -58318.958 255.89836 255.89836 45188.491 45188.491 -1260.7523 -1260.7523 42000 -58057.143 -58057.143 -58318.616 -58318.616 252.88753 252.88753 45175.269 45175.269 242.04181 242.04181 Loop time of 60.1415 on 1 procs for 1000 steps with 8000 atoms Performance: 1.437 ns/day, 16.706 hours/ns, 16.627 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.744 | 59.744 | 59.744 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058216 | 0.058216 | 0.058216 | 0.0 | 0.10 Output | 5.53e-05 | 5.53e-05 | 5.53e-05 | 0.0 | 0.00 Modify | 0.30669 | 0.30669 | 0.30669 | 0.0 | 0.51 Other | | 0.03261 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8828.00 ave 8828 max 8828 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926770.0 ave 926770 max 926770 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926770 Ave neighs/atom = 115.84625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.138837532143, Press = 1.84407684793524 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -58057.143 -58057.143 -58318.616 -58318.616 252.88753 252.88753 45175.269 45175.269 242.04181 242.04181 43000 -58057.321 -58057.321 -58319.486 -58319.486 253.55573 253.55573 45157.506 45157.506 2165.4608 2165.4608 Loop time of 60.5447 on 1 procs for 1000 steps with 8000 atoms Performance: 1.427 ns/day, 16.818 hours/ns, 16.517 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.147 | 60.147 | 60.147 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058162 | 0.058162 | 0.058162 | 0.0 | 0.10 Output | 3.61e-05 | 3.61e-05 | 3.61e-05 | 0.0 | 0.00 Modify | 0.30663 | 0.30663 | 0.30663 | 0.0 | 0.51 Other | | 0.03275 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8778.00 ave 8778 max 8778 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927900.0 ave 927900 max 927900 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927900 Ave neighs/atom = 115.98750 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.175465806475, Press = -0.204348212891352 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -58057.321 -58057.321 -58319.486 -58319.486 253.55573 253.55573 45157.506 45157.506 2165.4608 2165.4608 44000 -58055.808 -58055.808 -58323.528 -58323.528 258.92926 258.92926 45208.45 45208.45 -3303.606 -3303.606 Loop time of 59.6208 on 1 procs for 1000 steps with 8000 atoms Performance: 1.449 ns/day, 16.561 hours/ns, 16.773 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.225 | 59.225 | 59.225 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058435 | 0.058435 | 0.058435 | 0.0 | 0.10 Output | 6.33e-05 | 6.33e-05 | 6.33e-05 | 0.0 | 0.00 Modify | 0.305 | 0.305 | 0.305 | 0.0 | 0.51 Other | | 0.03233 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8878.00 ave 8878 max 8878 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928786.0 ave 928786 max 928786 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928786 Ave neighs/atom = 116.09825 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.169893832025, Press = 0.412896778249968 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -58055.808 -58055.808 -58323.528 -58323.528 258.92926 258.92926 45208.45 45208.45 -3303.606 -3303.606 45000 -58061.191 -58061.191 -58321.018 -58321.018 251.29479 251.29479 45169.298 45169.298 646.678 646.678 Loop time of 60.4917 on 1 procs for 1000 steps with 8000 atoms Performance: 1.428 ns/day, 16.803 hours/ns, 16.531 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.093 | 60.093 | 60.093 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058442 | 0.058442 | 0.058442 | 0.0 | 0.10 Output | 4.39e-05 | 4.39e-05 | 4.39e-05 | 0.0 | 0.00 Modify | 0.30689 | 0.30689 | 0.30689 | 0.0 | 0.51 Other | | 0.03291 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8815.00 ave 8815 max 8815 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 926596.0 ave 926596 max 926596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 926596 Ave neighs/atom = 115.82450 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.13765884473, Press = 2.32317338299057 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -58061.191 -58061.191 -58321.018 -58321.018 251.29479 251.29479 45169.298 45169.298 646.678 646.678 46000 -58058.955 -58058.955 -58324.312 -58324.312 256.64312 256.64312 45165.698 45165.698 1504.3151 1504.3151 Loop time of 60.5143 on 1 procs for 1000 steps with 8000 atoms Performance: 1.428 ns/day, 16.810 hours/ns, 16.525 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 60.116 | 60.116 | 60.116 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058592 | 0.058592 | 0.058592 | 0.0 | 0.10 Output | 4.46e-05 | 4.46e-05 | 4.46e-05 | 0.0 | 0.00 Modify | 0.30688 | 0.30688 | 0.30688 | 0.0 | 0.51 Other | | 0.0327 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8835.00 ave 8835 max 8835 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928850.0 ave 928850 max 928850 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928850 Ave neighs/atom = 116.10625 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.124945236667, Press = 0.44074743225499 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -58058.955 -58058.955 -58324.312 -58324.312 256.64312 256.64312 45165.698 45165.698 1504.3151 1504.3151 47000 -58053.857 -58053.857 -58317.407 -58317.407 254.89524 254.89524 45185.295 45185.295 -557.56766 -557.56766 Loop time of 60.0613 on 1 procs for 1000 steps with 8000 atoms Performance: 1.439 ns/day, 16.684 hours/ns, 16.650 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.666 | 59.666 | 59.666 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.059085 | 0.059085 | 0.059085 | 0.0 | 0.10 Output | 4.43e-05 | 4.43e-05 | 4.43e-05 | 0.0 | 0.00 Modify | 0.30424 | 0.30424 | 0.30424 | 0.0 | 0.51 Other | | 0.03237 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8805.00 ave 8805 max 8805 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928792.0 ave 928792 max 928792 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928792 Ave neighs/atom = 116.09900 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.108483456909, Press = 0.774889402933069 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -58053.857 -58053.857 -58317.407 -58317.407 254.89524 254.89524 45185.295 45185.295 -557.56766 -557.56766 48000 -58060.122 -58060.122 -58319.605 -58319.605 250.96229 250.96229 45176.282 45176.282 -15.097994 -15.097994 Loop time of 59.9721 on 1 procs for 1000 steps with 8000 atoms Performance: 1.441 ns/day, 16.659 hours/ns, 16.674 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.576 | 59.576 | 59.576 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058153 | 0.058153 | 0.058153 | 0.0 | 0.10 Output | 4.37e-05 | 4.37e-05 | 4.37e-05 | 0.0 | 0.00 Modify | 0.30489 | 0.30489 | 0.30489 | 0.0 | 0.51 Other | | 0.03259 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8818.00 ave 8818 max 8818 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927384.0 ave 927384 max 927384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927384 Ave neighs/atom = 115.92300 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.101437819607, Press = 1.16540665603953 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -58060.122 -58060.122 -58319.605 -58319.605 250.96229 250.96229 45176.282 45176.282 -15.097994 -15.097994 49000 -58064.461 -58064.461 -58321.051 -58321.051 248.16443 248.16443 45165.073 45165.073 1102.2824 1102.2824 Loop time of 59.7539 on 1 procs for 1000 steps with 8000 atoms Performance: 1.446 ns/day, 16.598 hours/ns, 16.735 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.356 | 59.356 | 59.356 | 0.0 | 99.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058635 | 0.058635 | 0.058635 | 0.0 | 0.10 Output | 4.44e-05 | 4.44e-05 | 4.44e-05 | 0.0 | 0.00 Modify | 0.30532 | 0.30532 | 0.30532 | 0.0 | 0.51 Other | | 0.03365 | | | 0.06 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8862.00 ave 8862 max 8862 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 927434.0 ave 927434 max 927434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 927434 Ave neighs/atom = 115.92925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 253.107017553293, Press = 0.569700665075373 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 12.72 | 12.72 | 12.72 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -58064.461 -58064.461 -58321.051 -58321.051 248.16443 248.16443 45165.073 45165.073 1102.2824 1102.2824 50000 -58057.151 -58057.151 -58317.567 -58317.567 251.865 251.865 45207.996 45207.996 -3143.8247 -3143.8247 Loop time of 59.8163 on 1 procs for 1000 steps with 8000 atoms Performance: 1.444 ns/day, 16.616 hours/ns, 16.718 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 59.421 | 59.421 | 59.421 | 0.0 | 99.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.058011 | 0.058011 | 0.058011 | 0.0 | 0.10 Output | 3.55e-05 | 3.55e-05 | 3.55e-05 | 0.0 | 0.00 Modify | 0.30523 | 0.30523 | 0.30523 | 0.0 | 0.51 Other | | 0.03237 | | | 0.05 Nlocal: 8000.00 ave 8000 max 8000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 8807.00 ave 8807 max 8807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0.00000 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 928394.0 ave 928394 max 928394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 928394 Ave neighs/atom = 116.04925 Neighbor list builds = 0 Dangerous builds = 0 if "${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 45176.8403978328 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0