# periodic boundary conditions along all three dimensions boundary p p p # Set neighbor skin variable neigh_skin equal 2.0*${_u_distance} variable neigh_skin equal 2.0*1 neighbor ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 2.882650256156921*${_u_distance} variable latticeconst_converted equal 2.882650256156921*1 lattice bcc ${latticeconst_converted} lattice bcc 2.88265025615692 Lattice spacing in x,y,z = 2.88265 2.88265 2.88265 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (28.8265 28.8265 28.8265) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000633001 secs variable mass_converted equal 55.845*${_u_mass} variable mass_converted equal 55.845*1 kim_interactions Fe #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_Fe__MO_331285495617_004 pair_coeff * * Fe #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 55.845 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 23953.8795587494 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*${_u_distance}) variable V0_metal equal 23953.8795587494/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 23953.8795587494*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 23953.8795587494 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 8.65905 ghost atom cutoff = 8.65905 binsize = 4.32953, bins = 7 7 7 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 8.65905 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -7679.04 -7679.04 -7759.9552 -7759.9552 313.15 313.15 23953.88 23953.88 3608.0341 3608.0341 1000 -7596.7585 -7596.7585 -7679.5726 -7679.5726 320.49909 320.49909 24157.25 24157.25 1320.6428 1320.6428 Loop time of 15.8739 on 1 procs for 1000 steps with 2000 atoms Performance: 5.443 ns/day, 4.409 hours/ns, 62.997 timesteps/s 75.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.629 | 15.629 | 15.629 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.070346 | 0.070346 | 0.070346 | 0.0 | 0.44 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.15759 | 0.15759 | 0.15759 | 0.0 | 0.99 Other | | 0.01642 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7009 ave 7009 max 7009 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 516000 ave 516000 max 516000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 516000 Ave neighs/atom = 258 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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -7596.7585 -7596.7585 -7679.5726 -7679.5726 320.49909 320.49909 24157.25 24157.25 1320.6428 1320.6428 2000 -7594.971 -7594.971 -7676.0081 -7676.0081 313.62218 313.62218 24182.578 24182.578 178.10865 178.10865 Loop time of 15.8277 on 1 procs for 1000 steps with 2000 atoms Performance: 5.459 ns/day, 4.397 hours/ns, 63.180 timesteps/s 75.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.569 | 15.569 | 15.569 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077502 | 0.077502 | 0.077502 | 0.0 | 0.49 Output | 5.4836e-05 | 5.4836e-05 | 5.4836e-05 | 0.0 | 0.00 Modify | 0.16525 | 0.16525 | 0.16525 | 0.0 | 1.04 Other | | 0.01589 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468138 ave 468138 max 468138 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468138 Ave neighs/atom = 234.069 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -7594.971 -7594.971 -7676.0081 -7676.0081 313.62218 313.62218 24182.578 24182.578 178.10865 178.10865 3000 -7599.3075 -7599.3075 -7678.5633 -7678.5633 306.72833 306.72833 24198.755 24198.755 -1308.5657 -1308.5657 Loop time of 14.3639 on 1 procs for 1000 steps with 2000 atoms Performance: 6.015 ns/day, 3.990 hours/ns, 69.619 timesteps/s 81.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.152 | 14.152 | 14.152 | 0.0 | 98.53 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050476 | 0.050476 | 0.050476 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14523 | 0.14523 | 0.14523 | 0.0 | 1.01 Other | | 0.01575 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6055 ave 6055 max 6055 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465904 ave 465904 max 465904 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465904 Ave neighs/atom = 232.952 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -7599.3075 -7599.3075 -7678.5633 -7678.5633 306.72833 306.72833 24198.755 24198.755 -1308.5657 -1308.5657 4000 -7593.9737 -7593.9737 -7675.2479 -7675.2479 314.53936 314.53936 24221.275 24221.275 -2036.5246 -2036.5246 Loop time of 19.8132 on 1 procs for 1000 steps with 2000 atoms Performance: 4.361 ns/day, 5.504 hours/ns, 50.472 timesteps/s 59.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.494 | 19.494 | 19.494 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.10003 | 0.10003 | 0.10003 | 0.0 | 0.50 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.20261 | 0.20261 | 0.20261 | 0.0 | 1.02 Other | | 0.01598 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465254 ave 465254 max 465254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465254 Ave neighs/atom = 232.627 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -7593.9737 -7593.9737 -7675.2479 -7675.2479 314.53936 314.53936 24221.275 24221.275 -2036.5246 -2036.5246 5000 -7599.2958 -7599.2958 -7679.2514 -7679.2514 309.4362 309.4362 24201.307 24201.307 -1446.6918 -1446.6918 Loop time of 25.5029 on 1 procs for 1000 steps with 2000 atoms Performance: 3.388 ns/day, 7.084 hours/ns, 39.211 timesteps/s 46.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.035 | 25.035 | 25.035 | 0.0 | 98.16 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12565 | 0.12565 | 0.12565 | 0.0 | 0.49 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.30938 | 0.30938 | 0.30938 | 0.0 | 1.21 Other | | 0.03293 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462656 ave 462656 max 462656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462656 Ave neighs/atom = 231.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 310.801710161096, Press = 1635.37106979521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -7599.2958 -7599.2958 -7679.2514 -7679.2514 309.4362 309.4362 24201.307 24201.307 -1446.6918 -1446.6918 6000 -7596.2615 -7596.2615 -7679.0622 -7679.0622 320.44758 320.44758 24160.429 24160.429 1406.6342 1406.6342 Loop time of 15.056 on 1 procs for 1000 steps with 2000 atoms Performance: 5.739 ns/day, 4.182 hours/ns, 66.419 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.798 | 14.798 | 14.798 | 0.0 | 98.29 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.072699 | 0.072699 | 0.072699 | 0.0 | 0.48 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15706 | 0.15706 | 0.15706 | 0.0 | 1.04 Other | | 0.02838 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6080 ave 6080 max 6080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464500 ave 464500 max 464500 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464500 Ave neighs/atom = 232.25 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.018384413857, Press = 145.598860375364 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -7596.2615 -7596.2615 -7679.0622 -7679.0622 320.44758 320.44758 24160.429 24160.429 1406.6342 1406.6342 7000 -7595.0278 -7595.0278 -7675.6179 -7675.6179 311.89195 311.89195 24163.277 24163.277 1588.1934 1588.1934 Loop time of 14.8529 on 1 procs for 1000 steps with 2000 atoms Performance: 5.817 ns/day, 4.126 hours/ns, 67.327 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.649 | 14.649 | 14.649 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050466 | 0.050466 | 0.050466 | 0.0 | 0.34 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13803 | 0.13803 | 0.13803 | 0.0 | 0.93 Other | | 0.0156 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6106 ave 6106 max 6106 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467066 ave 467066 max 467066 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467066 Ave neighs/atom = 233.533 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.274387272191, Press = 52.602983624816 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -7595.0278 -7595.0278 -7675.6179 -7675.6179 311.89195 311.89195 24163.277 24163.277 1588.1934 1588.1934 8000 -7597.7605 -7597.7605 -7679.4543 -7679.4543 316.16322 316.16322 24174.538 24174.538 287.56893 287.56893 Loop time of 22.3606 on 1 procs for 1000 steps with 2000 atoms Performance: 3.864 ns/day, 6.211 hours/ns, 44.722 timesteps/s 53.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 21.977 | 21.977 | 21.977 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11964 | 0.11964 | 0.11964 | 0.0 | 0.54 Output | 5.6982e-05 | 5.6982e-05 | 5.6982e-05 | 0.0 | 0.00 Modify | 0.24835 | 0.24835 | 0.24835 | 0.0 | 1.11 Other | | 0.01593 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466890 ave 466890 max 466890 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466890 Ave neighs/atom = 233.445 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 311.93354753861, Press = 27.0015950836933 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -7597.7605 -7597.7605 -7679.4543 -7679.4543 316.16322 316.16322 24174.538 24174.538 287.56893 287.56893 9000 -7595.7204 -7595.7204 -7678.0593 -7678.0593 318.65995 318.65995 24178.342 24178.342 281.65925 281.65925 Loop time of 14.7299 on 1 procs for 1000 steps with 2000 atoms Performance: 5.866 ns/day, 4.092 hours/ns, 67.889 timesteps/s 79.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.504 | 14.504 | 14.504 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063556 | 0.063556 | 0.063556 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.14704 | 0.14704 | 0.14704 | 0.0 | 1.00 Other | | 0.01568 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6087 ave 6087 max 6087 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466658 ave 466658 max 466658 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466658 Ave neighs/atom = 233.329 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.384966637739, Press = 14.135593679741 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -7595.7204 -7595.7204 -7678.0593 -7678.0593 318.65995 318.65995 24178.342 24178.342 281.65925 281.65925 10000 -7593.8465 -7593.8465 -7675.4509 -7675.4509 315.81739 315.81739 24192.802 24192.802 -350.08755 -350.08755 Loop time of 14.3331 on 1 procs for 1000 steps with 2000 atoms Performance: 6.028 ns/day, 3.981 hours/ns, 69.769 timesteps/s 83.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.05 | 14.05 | 14.05 | 0.0 | 98.02 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064681 | 0.064681 | 0.064681 | 0.0 | 0.45 Output | 0.00017715 | 0.00017715 | 0.00017715 | 0.0 | 0.00 Modify | 0.19505 | 0.19505 | 0.19505 | 0.0 | 1.36 Other | | 0.02368 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465820 ave 465820 max 465820 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465820 Ave neighs/atom = 232.91 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.676072092091, Press = 14.8577685771872 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -7593.8465 -7593.8465 -7675.4509 -7675.4509 315.81739 315.81739 24192.802 24192.802 -350.08755 -350.08755 11000 -7595.6786 -7595.6786 -7675.9831 -7675.9831 310.78674 310.78674 24205.826 24205.826 -1240.5003 -1240.5003 Loop time of 18.8968 on 1 procs for 1000 steps with 2000 atoms Performance: 4.572 ns/day, 5.249 hours/ns, 52.919 timesteps/s 62.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 18.566 | 18.566 | 18.566 | 0.0 | 98.25 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.078726 | 0.078726 | 0.078726 | 0.0 | 0.42 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.23155 | 0.23155 | 0.23155 | 0.0 | 1.23 Other | | 0.02006 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465448 ave 465448 max 465448 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465448 Ave neighs/atom = 232.724 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.451913591532, Press = 12.088774680287 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -7595.6786 -7595.6786 -7675.9831 -7675.9831 310.78674 310.78674 24205.826 24205.826 -1240.5003 -1240.5003 12000 -7597.7214 -7597.7214 -7678.6155 -7678.6155 313.06867 313.06867 24210.403 24210.403 -2066.8875 -2066.8875 Loop time of 17.527 on 1 procs for 1000 steps with 2000 atoms Performance: 4.930 ns/day, 4.869 hours/ns, 57.055 timesteps/s 66.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.229 | 17.229 | 17.229 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.094557 | 0.094557 | 0.094557 | 0.0 | 0.54 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18794 | 0.18794 | 0.18794 | 0.0 | 1.07 Other | | 0.01572 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464394 ave 464394 max 464394 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464394 Ave neighs/atom = 232.197 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.352108469857, Press = 20.9654411446435 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -7597.7214 -7597.7214 -7678.6155 -7678.6155 313.06867 313.06867 24210.403 24210.403 -2066.8875 -2066.8875 13000 -7595.575 -7595.575 -7679.4341 -7679.4341 324.5431 324.5431 24172.316 24172.316 530.26766 530.26766 Loop time of 17.0254 on 1 procs for 1000 steps with 2000 atoms Performance: 5.075 ns/day, 4.729 hours/ns, 58.736 timesteps/s 68.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.795 | 16.795 | 16.795 | 0.0 | 98.64 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050358 | 0.050358 | 0.050358 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.16472 | 0.16472 | 0.16472 | 0.0 | 0.97 Other | | 0.0158 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464810 ave 464810 max 464810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464810 Ave neighs/atom = 232.405 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.132886248582, Press = 20.7077005208489 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -7595.575 -7595.575 -7679.4341 -7679.4341 324.5431 324.5431 24172.316 24172.316 530.26766 530.26766 14000 -7597.69 -7597.69 -7678.0607 -7678.0607 311.043 311.043 24155.268 24155.268 1772.3138 1772.3138 Loop time of 22.7208 on 1 procs for 1000 steps with 2000 atoms Performance: 3.803 ns/day, 6.311 hours/ns, 44.012 timesteps/s 51.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 22.329 | 22.329 | 22.329 | 0.0 | 98.28 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.11891 | 0.11891 | 0.11891 | 0.0 | 0.52 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.25721 | 0.25721 | 0.25721 | 0.0 | 1.13 Other | | 0.01551 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466470 ave 466470 max 466470 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466470 Ave neighs/atom = 233.235 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.033409934853, Press = 11.8161888527076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -7597.69 -7597.69 -7678.0607 -7678.0607 311.043 311.043 24155.268 24155.268 1772.3138 1772.3138 15000 -7597.4588 -7597.4588 -7677.0739 -7677.0739 308.11885 308.11885 24167.385 24167.385 1068.7089 1068.7089 Loop time of 14.4509 on 1 procs for 1000 steps with 2000 atoms Performance: 5.979 ns/day, 4.014 hours/ns, 69.200 timesteps/s 81.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.212 | 14.212 | 14.212 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075627 | 0.075627 | 0.075627 | 0.0 | 0.52 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.14693 | 0.14693 | 0.14693 | 0.0 | 1.02 Other | | 0.01587 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6103 ave 6103 max 6103 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467230 ave 467230 max 467230 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467230 Ave neighs/atom = 233.615 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.208198761425, Press = 7.65835443245173 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -7597.4588 -7597.4588 -7677.0739 -7677.0739 308.11885 308.11885 24167.385 24167.385 1068.7089 1068.7089 16000 -7594.0655 -7594.0655 -7674.0683 -7674.0683 309.6192 309.6192 24177.887 24177.887 950.10199 950.10199 Loop time of 20.1026 on 1 procs for 1000 steps with 2000 atoms Performance: 4.298 ns/day, 5.584 hours/ns, 49.745 timesteps/s 58.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.777 | 19.777 | 19.777 | 0.0 | 98.38 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.12597 | 0.12597 | 0.12597 | 0.0 | 0.63 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17103 | 0.17103 | 0.17103 | 0.0 | 0.85 Other | | 0.02881 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6093 ave 6093 max 6093 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466218 ave 466218 max 466218 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466218 Ave neighs/atom = 233.109 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.298501825401, Press = 6.06025217852962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -7594.0655 -7594.0655 -7674.0683 -7674.0683 309.6192 309.6192 24177.887 24177.887 950.10199 950.10199 17000 -7598.4653 -7598.4653 -7677.8379 -7677.8379 307.18022 307.18022 24179.251 24179.251 185.13336 185.13336 Loop time of 15.3924 on 1 procs for 1000 steps with 2000 atoms Performance: 5.613 ns/day, 4.276 hours/ns, 64.967 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.155 | 15.155 | 15.155 | 0.0 | 98.46 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075392 | 0.075392 | 0.075392 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.14622 | 0.14622 | 0.14622 | 0.0 | 0.95 Other | | 0.01565 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465398 ave 465398 max 465398 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465398 Ave neighs/atom = 232.699 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.338308472743, Press = 4.30935352544406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -7598.4653 -7598.4653 -7677.8379 -7677.8379 307.18022 307.18022 24179.251 24179.251 185.13336 185.13336 18000 -7593.5052 -7593.5052 -7675.6073 -7675.6073 317.74361 317.74361 24237.916 24237.916 -3448.9918 -3448.9918 Loop time of 14.0215 on 1 procs for 1000 steps with 2000 atoms Performance: 6.162 ns/day, 3.895 hours/ns, 71.319 timesteps/s 85.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.753 | 13.753 | 13.753 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076414 | 0.076414 | 0.076414 | 0.0 | 0.54 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.17592 | 0.17592 | 0.17592 | 0.0 | 1.25 Other | | 0.01603 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465430 ave 465430 max 465430 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465430 Ave neighs/atom = 232.715 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.553634241214, Press = 0.879757463266654 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -7593.5052 -7593.5052 -7675.6073 -7675.6073 317.74361 317.74361 24237.916 24237.916 -3448.9918 -3448.9918 19000 -7595.3096 -7595.3096 -7674.4032 -7674.4032 306.10014 306.10014 24218.812 24218.812 -2096.8418 -2096.8418 Loop time of 18.1759 on 1 procs for 1000 steps with 2000 atoms Performance: 4.754 ns/day, 5.049 hours/ns, 55.018 timesteps/s 65.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.891 | 17.891 | 17.891 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.087074 | 0.087074 | 0.087074 | 0.0 | 0.48 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.18155 | 0.18155 | 0.18155 | 0.0 | 1.00 Other | | 0.016 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6025 ave 6025 max 6025 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463342 ave 463342 max 463342 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463342 Ave neighs/atom = 231.671 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.598937496741, Press = 7.7852812318775 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -7595.3096 -7595.3096 -7674.4032 -7674.4032 306.10014 306.10014 24218.812 24218.812 -2096.8418 -2096.8418 20000 -7598.143 -7598.143 -7678.3648 -7678.3648 310.46655 310.46655 24187.011 24187.011 -592.36144 -592.36144 Loop time of 14.999 on 1 procs for 1000 steps with 2000 atoms Performance: 5.760 ns/day, 4.166 hours/ns, 66.671 timesteps/s 77.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.808 | 14.808 | 14.808 | 0.0 | 98.72 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050211 | 0.050211 | 0.050211 | 0.0 | 0.33 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.12535 | 0.12535 | 0.12535 | 0.0 | 0.84 Other | | 0.01569 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463702 ave 463702 max 463702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463702 Ave neighs/atom = 231.851 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.612584244843, Press = 7.43474871681159 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -7598.143 -7598.143 -7678.3648 -7678.3648 310.46655 310.46655 24187.011 24187.011 -592.36144 -592.36144 21000 -7594.8837 -7594.8837 -7678.2642 -7678.2642 322.69131 322.69131 24173.083 24173.083 844.41384 844.41384 Loop time of 15.0261 on 1 procs for 1000 steps with 2000 atoms Performance: 5.750 ns/day, 4.174 hours/ns, 66.551 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.801 | 14.801 | 14.801 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062869 | 0.062869 | 0.062869 | 0.0 | 0.42 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.13365 | 0.13365 | 0.13365 | 0.0 | 0.89 Other | | 0.02859 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6013 ave 6013 max 6013 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466446 ave 466446 max 466446 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466446 Ave neighs/atom = 233.223 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.412088759476, Press = 6.9568093653702 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -7594.8837 -7594.8837 -7678.2642 -7678.2642 322.69131 322.69131 24173.083 24173.083 844.41384 844.41384 22000 -7597.4371 -7597.4371 -7678.0919 -7678.0919 312.14247 312.14247 24168.369 24168.369 1070.9185 1070.9185 Loop time of 14.7785 on 1 procs for 1000 steps with 2000 atoms Performance: 5.846 ns/day, 4.105 hours/ns, 67.666 timesteps/s 77.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.567 | 14.567 | 14.567 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063805 | 0.063805 | 0.063805 | 0.0 | 0.43 Output | 3.2902e-05 | 3.2902e-05 | 3.2902e-05 | 0.0 | 0.00 Modify | 0.13173 | 0.13173 | 0.13173 | 0.0 | 0.89 Other | | 0.01559 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6118 ave 6118 max 6118 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465700 ave 465700 max 465700 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465700 Ave neighs/atom = 232.85 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.45472287527, Press = 3.10766746951229 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -7597.4371 -7597.4371 -7678.0919 -7678.0919 312.14247 312.14247 24168.369 24168.369 1070.9185 1070.9185 23000 -7600.3888 -7600.3888 -7680.0315 -7680.0315 308.22523 308.22523 24200.39 24200.39 -1347.2721 -1347.2721 Loop time of 19.2455 on 1 procs for 1000 steps with 2000 atoms Performance: 4.489 ns/day, 5.346 hours/ns, 51.960 timesteps/s 61.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 19.022 | 19.022 | 19.022 | 0.0 | 98.84 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.076539 | 0.076539 | 0.076539 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13098 | 0.13098 | 0.13098 | 0.0 | 0.68 Other | | 0.0158 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6084 ave 6084 max 6084 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465546 ave 465546 max 465546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465546 Ave neighs/atom = 232.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.473964768285, Press = -0.111018975683067 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -7600.3888 -7600.3888 -7680.0315 -7680.0315 308.22523 308.22523 24200.39 24200.39 -1347.2721 -1347.2721 24000 -7596.4201 -7596.4201 -7675.3736 -7675.3736 305.55804 305.55804 24251.842 24251.842 -4037.8997 -4037.8997 Loop time of 15.2394 on 1 procs for 1000 steps with 2000 atoms Performance: 5.670 ns/day, 4.233 hours/ns, 65.620 timesteps/s 79.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.03 | 15.03 | 15.03 | 0.0 | 98.63 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052639 | 0.052639 | 0.052639 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.125 | 0.125 | 0.125 | 0.0 | 0.82 Other | | 0.03163 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463706 ave 463706 max 463706 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463706 Ave neighs/atom = 231.853 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.353273085176, Press = 2.25076100778837 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -7596.4201 -7596.4201 -7675.3736 -7675.3736 305.55804 305.55804 24251.842 24251.842 -4037.8997 -4037.8997 25000 -7598.9093 -7598.9093 -7679.4504 -7679.4504 311.70228 311.70228 24201.141 24201.141 -1472.74 -1472.74 Loop time of 15.6533 on 1 procs for 1000 steps with 2000 atoms Performance: 5.520 ns/day, 4.348 hours/ns, 63.884 timesteps/s 75.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.395 | 15.395 | 15.395 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050765 | 0.050765 | 0.050765 | 0.0 | 0.32 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.17896 | 0.17896 | 0.17896 | 0.0 | 1.14 Other | | 0.0288 | | | 0.18 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6031 ave 6031 max 6031 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 460842 ave 460842 max 460842 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 460842 Ave neighs/atom = 230.421 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.3794829928, Press = 5.60906631048273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -7598.9093 -7598.9093 -7679.4504 -7679.4504 311.70228 311.70228 24201.141 24201.141 -1472.74 -1472.74 26000 -7597.3815 -7597.3815 -7678.5631 -7678.5631 314.18094 314.18094 24182.635 24182.635 -112.46948 -112.46948 Loop time of 12.9152 on 1 procs for 1000 steps with 2000 atoms Performance: 6.690 ns/day, 3.588 hours/ns, 77.428 timesteps/s 86.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.71 | 12.71 | 12.71 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.074551 | 0.074551 | 0.074551 | 0.0 | 0.58 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.11541 | 0.11541 | 0.11541 | 0.0 | 0.89 Other | | 0.01494 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464846 ave 464846 max 464846 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464846 Ave neighs/atom = 232.423 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.183973017203, Press = 5.68672071659555 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -7597.3815 -7597.3815 -7678.5631 -7678.5631 314.18094 314.18094 24182.635 24182.635 -112.46948 -112.46948 27000 -7598.5737 -7598.5737 -7678.9762 -7678.9762 311.16589 311.16589 24165.111 24165.111 1093.8725 1093.8725 Loop time of 17.6181 on 1 procs for 1000 steps with 2000 atoms Performance: 4.904 ns/day, 4.894 hours/ns, 56.760 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.329 | 17.329 | 17.329 | 0.0 | 98.36 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.089195 | 0.089195 | 0.089195 | 0.0 | 0.51 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.16622 | 0.16622 | 0.16622 | 0.0 | 0.94 Other | | 0.03399 | | | 0.19 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6048 ave 6048 max 6048 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465710 ave 465710 max 465710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465710 Ave neighs/atom = 232.855 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.174657707476, Press = 5.60809749157949 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -7598.5737 -7598.5737 -7678.9762 -7678.9762 311.16589 311.16589 24165.111 24165.111 1093.8725 1093.8725 28000 -7593.4581 -7593.4581 -7676.869 -7676.869 322.80858 322.80858 24150.53 24150.53 2444.8014 2444.8014 Loop time of 14.8133 on 1 procs for 1000 steps with 2000 atoms Performance: 5.833 ns/day, 4.115 hours/ns, 67.507 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.566 | 14.566 | 14.566 | 0.0 | 98.33 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063234 | 0.063234 | 0.063234 | 0.0 | 0.43 Output | 4.4107e-05 | 4.4107e-05 | 4.4107e-05 | 0.0 | 0.00 Modify | 0.16853 | 0.16853 | 0.16853 | 0.0 | 1.14 Other | | 0.01585 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466280 ave 466280 max 466280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466280 Ave neighs/atom = 233.14 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.144453905266, Press = 4.17995884470931 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -7593.4581 -7593.4581 -7676.869 -7676.869 322.80858 322.80858 24150.53 24150.53 2444.8014 2444.8014 29000 -7597.6001 -7597.6001 -7676.8327 -7676.8327 306.63839 306.63839 24151.417 24151.417 2150.2572 2150.2572 Loop time of 16.6121 on 1 procs for 1000 steps with 2000 atoms Performance: 5.201 ns/day, 4.614 hours/ns, 60.197 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.362 | 16.362 | 16.362 | 0.0 | 98.49 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050722 | 0.050722 | 0.050722 | 0.0 | 0.31 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.18343 | 0.18343 | 0.18343 | 0.0 | 1.10 Other | | 0.01586 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6075 ave 6075 max 6075 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467046 ave 467046 max 467046 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467046 Ave neighs/atom = 233.523 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.306069795727, Press = 1.39136153442406 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -7597.6001 -7597.6001 -7676.8327 -7676.8327 306.63839 306.63839 24151.417 24151.417 2150.2572 2150.2572 30000 -7596.3913 -7596.3913 -7678.2823 -7678.2823 316.92645 316.92645 24199.398 24199.398 -1039.4133 -1039.4133 Loop time of 20.4343 on 1 procs for 1000 steps with 2000 atoms Performance: 4.228 ns/day, 5.676 hours/ns, 48.937 timesteps/s 57.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 20.132 | 20.132 | 20.132 | 0.0 | 98.52 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.07038 | 0.07038 | 0.07038 | 0.0 | 0.34 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.19598 | 0.19598 | 0.19598 | 0.0 | 0.96 Other | | 0.03548 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6115 ave 6115 max 6115 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467026 ave 467026 max 467026 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467026 Ave neighs/atom = 233.513 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.272471348248, Press = -3.38667007361319 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -7596.3913 -7596.3913 -7678.2823 -7678.2823 316.92645 316.92645 24199.398 24199.398 -1039.4133 -1039.4133 31000 -7600.7486 -7600.7486 -7681.5499 -7681.5499 312.70945 312.70945 24199.554 24199.554 -1741.2771 -1741.2771 Loop time of 15.831 on 1 procs for 1000 steps with 2000 atoms Performance: 5.458 ns/day, 4.397 hours/ns, 63.167 timesteps/s 71.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.573 | 15.573 | 15.573 | 0.0 | 98.37 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.075581 | 0.075581 | 0.075581 | 0.0 | 0.48 Output | 2.9802e-05 | 2.9802e-05 | 2.9802e-05 | 0.0 | 0.00 Modify | 0.13589 | 0.13589 | 0.13589 | 0.0 | 0.86 Other | | 0.04626 | | | 0.29 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464160 ave 464160 max 464160 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464160 Ave neighs/atom = 232.08 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.1516899117, Press = 2.41102639727932 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -7600.7486 -7600.7486 -7681.5499 -7681.5499 312.70945 312.70945 24199.554 24199.554 -1741.2771 -1741.2771 32000 -7596.2389 -7596.2389 -7677.4482 -7677.4482 314.28822 314.28822 24205.491 24205.491 -1558.6323 -1558.6323 Loop time of 17.4639 on 1 procs for 1000 steps with 2000 atoms Performance: 4.947 ns/day, 4.851 hours/ns, 57.261 timesteps/s 66.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 17.129 | 17.129 | 17.129 | 0.0 | 98.08 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086183 | 0.086183 | 0.086183 | 0.0 | 0.49 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.21978 | 0.21978 | 0.21978 | 0.0 | 1.26 Other | | 0.02864 | | | 0.16 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6060 ave 6060 max 6060 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465288 ave 465288 max 465288 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465288 Ave neighs/atom = 232.644 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.130945262035, Press = 3.45580944291424 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -7596.2389 -7596.2389 -7677.4482 -7677.4482 314.28822 314.28822 24205.491 24205.491 -1558.6323 -1558.6323 33000 -7599.1148 -7599.1148 -7679.0948 -7679.0948 309.53079 309.53079 24186.082 24186.082 -421.41785 -421.41785 Loop time of 16.9186 on 1 procs for 1000 steps with 2000 atoms Performance: 5.107 ns/day, 4.700 hours/ns, 59.106 timesteps/s 68.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.631 | 16.631 | 16.631 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.088514 | 0.088514 | 0.088514 | 0.0 | 0.52 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.1841 | 0.1841 | 0.1841 | 0.0 | 1.09 Other | | 0.01539 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465090 ave 465090 max 465090 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465090 Ave neighs/atom = 232.545 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.027619679176, Press = 4.87675175015521 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -7599.1148 -7599.1148 -7679.0948 -7679.0948 309.53079 309.53079 24186.082 24186.082 -421.41785 -421.41785 34000 -7598.0229 -7598.0229 -7678.6213 -7678.6213 311.92411 311.92411 24147.712 24147.712 2259.6606 2259.6606 Loop time of 14.6869 on 1 procs for 1000 steps with 2000 atoms Performance: 5.883 ns/day, 4.080 hours/ns, 68.088 timesteps/s 78.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.437 | 14.437 | 14.437 | 0.0 | 98.30 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062794 | 0.062794 | 0.062794 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.17152 | 0.17152 | 0.17152 | 0.0 | 1.17 Other | | 0.01539 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6072 ave 6072 max 6072 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465234 ave 465234 max 465234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465234 Ave neighs/atom = 232.617 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.001357191415, Press = 5.544630573081 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -7598.0229 -7598.0229 -7678.6213 -7678.6213 311.92411 311.92411 24147.712 24147.712 2259.6606 2259.6606 35000 -7597.5718 -7597.5718 -7676.4112 -7676.4112 305.11648 305.11648 24119.051 24119.051 4339.2474 4339.2474 Loop time of 16.6349 on 1 procs for 1000 steps with 2000 atoms Performance: 5.194 ns/day, 4.621 hours/ns, 60.115 timesteps/s 71.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 16.369 | 16.369 | 16.369 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.077306 | 0.077306 | 0.077306 | 0.0 | 0.46 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.15944 | 0.15944 | 0.15944 | 0.0 | 0.96 Other | | 0.02879 | | | 0.17 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6109 ave 6109 max 6109 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467148 ave 467148 max 467148 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467148 Ave neighs/atom = 233.574 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.910409971906, Press = 3.89505407190926 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -7597.5718 -7597.5718 -7676.4112 -7676.4112 305.11648 305.11648 24119.051 24119.051 4339.2474 4339.2474 36000 -7597.0608 -7597.0608 -7675.494 -7675.494 303.54446 303.54446 24162.229 24162.229 1581.217 1581.217 Loop time of 14.9403 on 1 procs for 1000 steps with 2000 atoms Performance: 5.783 ns/day, 4.150 hours/ns, 66.933 timesteps/s 77.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.727 | 14.727 | 14.727 | 0.0 | 98.57 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.06529 | 0.06529 | 0.06529 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13237 | 0.13237 | 0.13237 | 0.0 | 0.89 Other | | 0.01539 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 469018 ave 469018 max 469018 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 469018 Ave neighs/atom = 234.509 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.877692793773, Press = 2.15718581763207 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -7597.0608 -7597.0608 -7675.494 -7675.494 303.54446 303.54446 24162.229 24162.229 1581.217 1581.217 37000 -7594.7742 -7594.7742 -7676.1718 -7676.1718 315.01701 315.01701 24180.617 24180.617 303.33984 303.33984 Loop time of 13.9697 on 1 procs for 1000 steps with 2000 atoms Performance: 6.185 ns/day, 3.880 hours/ns, 71.584 timesteps/s 84.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.705 | 13.705 | 13.705 | 0.0 | 98.11 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051096 | 0.051096 | 0.051096 | 0.0 | 0.37 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.18424 | 0.18424 | 0.18424 | 0.0 | 1.32 Other | | 0.02881 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467036 ave 467036 max 467036 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467036 Ave neighs/atom = 233.518 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.87381281725, Press = 1.97510428370606 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -7594.7742 -7594.7742 -7676.1718 -7676.1718 315.01701 315.01701 24180.617 24180.617 303.33984 303.33984 38000 -7597.4154 -7597.4154 -7677.8263 -7677.8263 311.19851 311.19851 24209.634 24209.634 -1963.2713 -1963.2713 Loop time of 15.3793 on 1 procs for 1000 steps with 2000 atoms Performance: 5.618 ns/day, 4.272 hours/ns, 65.022 timesteps/s 77.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.094 | 15.094 | 15.094 | 0.0 | 98.15 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.081593 | 0.081593 | 0.081593 | 0.0 | 0.53 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.18777 | 0.18777 | 0.18777 | 0.0 | 1.22 Other | | 0.01587 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6068 ave 6068 max 6068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466336 ave 466336 max 466336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466336 Ave neighs/atom = 233.168 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.900948517269, Press = 2.00707174779962 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -7597.4154 -7597.4154 -7677.8263 -7677.8263 311.19851 311.19851 24209.634 24209.634 -1963.2713 -1963.2713 39000 -7594.1974 -7594.1974 -7675.3946 -7675.3946 314.2415 314.2415 24217.485 24217.485 -1894.547 -1894.547 Loop time of 14.3987 on 1 procs for 1000 steps with 2000 atoms Performance: 6.001 ns/day, 4.000 hours/ns, 69.451 timesteps/s 80.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.183 | 14.183 | 14.183 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049596 | 0.049596 | 0.049596 | 0.0 | 0.34 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15078 | 0.15078 | 0.15078 | 0.0 | 1.05 Other | | 0.0153 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464656 ave 464656 max 464656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464656 Ave neighs/atom = 232.328 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 312.953030510233, Press = 3.21423697241502 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -7594.1974 -7594.1974 -7675.3946 -7675.3946 314.2415 314.2415 24217.485 24217.485 -1894.547 -1894.547 40000 -7597.3882 -7597.3882 -7677.6538 -7677.6538 310.63644 310.63644 24196.295 24196.295 -856.54533 -856.54533 Loop time of 15.3595 on 1 procs for 1000 steps with 2000 atoms Performance: 5.625 ns/day, 4.267 hours/ns, 65.106 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.117 | 15.117 | 15.117 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.092509 | 0.092509 | 0.092509 | 0.0 | 0.60 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13458 | 0.13458 | 0.13458 | 0.0 | 0.88 Other | | 0.01585 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6058 ave 6058 max 6058 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463180 ave 463180 max 463180 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463180 Ave neighs/atom = 231.59 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.002109024484, Press = 6.01962247294076 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -7597.3882 -7597.3882 -7677.6538 -7677.6538 310.63644 310.63644 24196.295 24196.295 -856.54533 -856.54533 41000 -7596.8006 -7596.8006 -7676.3055 -7676.3055 307.69216 307.69216 24155.926 24155.926 1913.9008 1913.9008 Loop time of 13.0556 on 1 procs for 1000 steps with 2000 atoms Performance: 6.618 ns/day, 3.627 hours/ns, 76.595 timesteps/s 90.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.836 | 12.836 | 12.836 | 0.0 | 98.31 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.057203 | 0.057203 | 0.057203 | 0.0 | 0.44 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.14705 | 0.14705 | 0.14705 | 0.0 | 1.13 Other | | 0.01582 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6097 ave 6097 max 6097 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464772 ave 464772 max 464772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464772 Ave neighs/atom = 232.386 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.009821639327, Press = 4.34211300227888 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -7596.8006 -7596.8006 -7676.3055 -7676.3055 307.69216 307.69216 24155.926 24155.926 1913.9008 1913.9008 42000 -7597.7129 -7597.7129 -7677.7961 -7677.7961 309.9304 309.9304 24168.095 24168.095 1031.2589 1031.2589 Loop time of 12.9126 on 1 procs for 1000 steps with 2000 atoms Performance: 6.691 ns/day, 3.587 hours/ns, 77.444 timesteps/s 91.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.699 | 12.699 | 12.699 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.063889 | 0.063889 | 0.063889 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13403 | 0.13403 | 0.13403 | 0.0 | 1.04 Other | | 0.01579 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6135 ave 6135 max 6135 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467152 ave 467152 max 467152 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467152 Ave neighs/atom = 233.576 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.034775313047, Press = 2.52583403350649 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -7597.7129 -7597.7129 -7677.7961 -7677.7961 309.9304 309.9304 24168.095 24168.095 1031.2589 1031.2589 43000 -7592.6836 -7592.6836 -7675.5429 -7675.5429 320.67437 320.67437 24184.096 24184.096 330.19469 330.19469 Loop time of 13.3019 on 1 procs for 1000 steps with 2000 atoms Performance: 6.495 ns/day, 3.695 hours/ns, 75.177 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.082 | 13.082 | 13.082 | 0.0 | 98.35 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064912 | 0.064912 | 0.064912 | 0.0 | 0.49 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13918 | 0.13918 | 0.13918 | 0.0 | 1.05 Other | | 0.01551 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6079 ave 6079 max 6079 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466244 ave 466244 max 466244 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466244 Ave neighs/atom = 233.122 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.096027829577, Press = 2.31459966907561 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -7592.6836 -7592.6836 -7675.5429 -7675.5429 320.67437 320.67437 24184.096 24184.096 330.19469 330.19469 44000 -7597.1672 -7597.1672 -7677.2407 -7677.2407 309.89269 309.89269 24185.587 24185.587 -233.93113 -233.93113 Loop time of 15.2256 on 1 procs for 1000 steps with 2000 atoms Performance: 5.675 ns/day, 4.229 hours/ns, 65.679 timesteps/s 78.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 14.888 | 14.888 | 14.888 | 0.0 | 97.78 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.086455 | 0.086455 | 0.086455 | 0.0 | 0.57 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.23482 | 0.23482 | 0.23482 | 0.0 | 1.54 Other | | 0.01601 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6077 ave 6077 max 6077 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465508 ave 465508 max 465508 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465508 Ave neighs/atom = 232.754 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.107532774772, Press = 2.29142674567639 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 44000 -7597.1672 -7597.1672 -7677.2407 -7677.2407 309.89269 309.89269 24185.587 24185.587 -233.93113 -233.93113 45000 -7595.6658 -7595.6658 -7678.1503 -7678.1503 319.22338 319.22338 24191.048 24191.048 -569.05282 -569.05282 Loop time of 13.744 on 1 procs for 1000 steps with 2000 atoms Performance: 6.286 ns/day, 3.818 hours/ns, 72.759 timesteps/s 84.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.481 | 13.481 | 13.481 | 0.0 | 98.09 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.067913 | 0.067913 | 0.067913 | 0.0 | 0.49 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.15916 | 0.15916 | 0.15916 | 0.0 | 1.16 Other | | 0.0355 | | | 0.26 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6089 ave 6089 max 6089 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465688 ave 465688 max 465688 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465688 Ave neighs/atom = 232.844 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.06541416578, Press = 2.31759338473567 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 45000 -7595.6658 -7595.6658 -7678.1503 -7678.1503 319.22338 319.22338 24191.048 24191.048 -569.05282 -569.05282 46000 -7593.6941 -7593.6941 -7676.1283 -7676.1283 319.02881 319.02881 24204.584 24204.584 -1165.8763 -1165.8763 Loop time of 15.6929 on 1 procs for 1000 steps with 2000 atoms Performance: 5.506 ns/day, 4.359 hours/ns, 63.723 timesteps/s 73.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 15.467 | 15.467 | 15.467 | 0.0 | 98.56 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.062886 | 0.062886 | 0.062886 | 0.0 | 0.40 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.14733 | 0.14733 | 0.14733 | 0.0 | 0.94 Other | | 0.01555 | | | 0.10 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6047 ave 6047 max 6047 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465110 ave 465110 max 465110 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465110 Ave neighs/atom = 232.555 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.025142851556, Press = 2.40310925115863 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 46000 -7593.6941 -7593.6941 -7676.1283 -7676.1283 319.02881 319.02881 24204.584 24204.584 -1165.8763 -1165.8763 47000 -7599.236 -7599.236 -7678.2463 -7678.2463 305.77801 305.77801 24198.527 24198.527 -1131.7486 -1131.7486 Loop time of 11.925 on 1 procs for 1000 steps with 2000 atoms Performance: 7.245 ns/day, 3.313 hours/ns, 83.857 timesteps/s 98.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.736 | 11.736 | 11.736 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050203 | 0.050203 | 0.050203 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12348 | 0.12348 | 0.12348 | 0.0 | 1.04 Other | | 0.01543 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6020 ave 6020 max 6020 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464722 ave 464722 max 464722 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464722 Ave neighs/atom = 232.361 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.037177464177, Press = 3.04692579818625 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 47000 -7599.236 -7599.236 -7678.2463 -7678.2463 305.77801 305.77801 24198.527 24198.527 -1131.7486 -1131.7486 48000 -7592.6336 -7592.6336 -7675.2139 -7675.2139 319.59432 319.59432 24180.703 24180.703 554.38895 554.38895 Loop time of 13.3489 on 1 procs for 1000 steps with 2000 atoms Performance: 6.472 ns/day, 3.708 hours/ns, 74.912 timesteps/s 87.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.149 | 13.149 | 13.149 | 0.0 | 98.50 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049928 | 0.049928 | 0.049928 | 0.0 | 0.37 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.13411 | 0.13411 | 0.13411 | 0.0 | 1.00 Other | | 0.01557 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6063 ave 6063 max 6063 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464116 ave 464116 max 464116 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464116 Ave neighs/atom = 232.058 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.042106655949, Press = 3.93263498939349 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 48000 -7592.6336 -7592.6336 -7675.2139 -7675.2139 319.59432 319.59432 24180.703 24180.703 554.38895 554.38895 49000 -7598.367 -7598.367 -7677.4533 -7677.4533 306.07221 306.07221 24134.385 24134.385 3254.3804 3254.3804 Loop time of 13.2657 on 1 procs for 1000 steps with 2000 atoms Performance: 6.513 ns/day, 3.685 hours/ns, 75.383 timesteps/s 88.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.064 | 13.064 | 13.064 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.064537 | 0.064537 | 0.064537 | 0.0 | 0.49 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12138 | 0.12138 | 0.12138 | 0.0 | 0.91 Other | | 0.0157 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6032 ave 6032 max 6032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466136 ave 466136 max 466136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466136 Ave neighs/atom = 233.068 Neighbor list builds = 0 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.111078169437, Press = 3.68776031372482 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 49000 -7598.367 -7598.367 -7677.4533 -7677.4533 306.07221 306.07221 24134.385 24134.385 3254.3804 3254.3804 50000 -7598.3144 -7598.3144 -7679.0581 -7679.0581 312.48674 312.48674 24162.558 24162.558 1121.7277 1121.7277 Loop time of 12.4478 on 1 procs for 1000 steps with 2000 atoms Performance: 6.941 ns/day, 3.458 hours/ns, 80.335 timesteps/s 95.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.255 | 12.255 | 12.255 | 0.0 | 98.45 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.052408 | 0.052408 | 0.052408 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.1246 | 0.1246 | 0.1246 | 0.0 | 1.00 Other | | 0.0163 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467708 ave 467708 max 467708 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467708 Ave neighs/atom = 233.854 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.114085287826, Press = 1.78487848181405 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 50000 -7598.3144 -7598.3144 -7679.0581 -7679.0581 312.48674 312.48674 24162.558 24162.558 1121.7277 1121.7277 51000 -7594.4651 -7594.4651 -7675.4271 -7675.4271 313.33111 313.33111 24185.056 24185.056 169.4039 169.4039 Loop time of 13.912 on 1 procs for 1000 steps with 2000 atoms Performance: 6.210 ns/day, 3.864 hours/ns, 71.880 timesteps/s 86.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 13.678 | 13.678 | 13.678 | 0.0 | 98.32 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051599 | 0.051599 | 0.051599 | 0.0 | 0.37 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15285 | 0.15285 | 0.15285 | 0.0 | 1.10 Other | | 0.02908 | | | 0.21 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467032 ave 467032 max 467032 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467032 Ave neighs/atom = 233.516 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.098331519949, Press = 1.1991488154832 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 51000 -7594.4651 -7594.4651 -7675.4271 -7675.4271 313.33111 313.33111 24185.056 24185.056 169.4039 169.4039 52000 -7594.3094 -7594.3094 -7676.2525 -7676.2525 317.12846 317.12846 24199.065 24199.065 -913.77201 -913.77201 Loop time of 11.8463 on 1 procs for 1000 steps with 2000 atoms Performance: 7.293 ns/day, 3.291 hours/ns, 84.415 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.657 | 11.657 | 11.657 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050001 | 0.050001 | 0.050001 | 0.0 | 0.42 Output | 5.1022e-05 | 5.1022e-05 | 5.1022e-05 | 0.0 | 0.00 Modify | 0.12354 | 0.12354 | 0.12354 | 0.0 | 1.04 Other | | 0.01573 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465294 ave 465294 max 465294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465294 Ave neighs/atom = 232.647 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.109986214243, Press = 0.92539717516273 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 52000 -7594.3094 -7594.3094 -7676.2525 -7676.2525 317.12846 317.12846 24199.065 24199.065 -913.77201 -913.77201 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 Loop time of 12.1144 on 1 procs for 1000 steps with 2000 atoms Performance: 7.132 ns/day, 3.365 hours/ns, 82.546 timesteps/s 96.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.93 | 11.93 | 11.93 | 0.0 | 98.48 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049453 | 0.049453 | 0.049453 | 0.0 | 0.41 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.11946 | 0.11946 | 0.11946 | 0.0 | 0.99 Other | | 0.01542 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5999 ave 5999 max 5999 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465108 ave 465108 max 465108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465108 Ave neighs/atom = 232.554 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.104260584777, Press = 1.93837135989515 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 53000 -7599.7886 -7599.7886 -7680.3481 -7680.3481 311.77341 311.77341 24233.988 24233.988 -3981.9958 -3981.9958 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 Loop time of 12.0279 on 1 procs for 1000 steps with 2000 atoms Performance: 7.183 ns/day, 3.341 hours/ns, 83.140 timesteps/s 96.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.828 | 11.828 | 11.828 | 0.0 | 98.34 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051605 | 0.051605 | 0.051605 | 0.0 | 0.43 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13263 | 0.13263 | 0.13263 | 0.0 | 1.10 Other | | 0.01559 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463546 ave 463546 max 463546 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463546 Ave neighs/atom = 231.773 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.098972953132, Press = 2.85067623694128 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 54000 -7595.5189 -7595.5189 -7678.0734 -7678.0734 319.4945 319.4945 24203.505 24203.505 -1411.992 -1411.992 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 Loop time of 11.8077 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.691 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.62 | 11.62 | 11.62 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049861 | 0.049861 | 0.049861 | 0.0 | 0.42 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.12237 | 0.12237 | 0.12237 | 0.0 | 1.04 Other | | 0.01573 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464660 ave 464660 max 464660 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464660 Ave neighs/atom = 232.33 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.029333003322, Press = 2.99901191428596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 55000 -7597.536 -7597.536 -7678.7932 -7678.7932 314.47394 314.47394 24170.377 24170.377 578.25215 578.25215 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 Loop time of 11.7264 on 1 procs for 1000 steps with 2000 atoms Performance: 7.368 ns/day, 3.257 hours/ns, 85.278 timesteps/s 98.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.54 | 11.54 | 11.54 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049419 | 0.049419 | 0.049419 | 0.0 | 0.42 Output | 6.1035e-05 | 6.1035e-05 | 6.1035e-05 | 0.0 | 0.00 Modify | 0.12112 | 0.12112 | 0.12112 | 0.0 | 1.03 Other | | 0.01554 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6042 ave 6042 max 6042 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466816 ave 466816 max 466816 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466816 Ave neighs/atom = 233.408 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.035676317649, Press = 2.18051685801636 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 56000 -7596.7104 -7596.7104 -7677.208 -7677.208 311.53376 311.53376 24162.479 24162.479 1366.7393 1366.7393 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 Loop time of 11.8793 on 1 procs for 1000 steps with 2000 atoms Performance: 7.273 ns/day, 3.300 hours/ns, 84.180 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.691 | 11.691 | 11.691 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050275 | 0.050275 | 0.050275 | 0.0 | 0.42 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.12208 | 0.12208 | 0.12208 | 0.0 | 1.03 Other | | 0.01586 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6094 ave 6094 max 6094 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467080 ave 467080 max 467080 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467080 Ave neighs/atom = 233.54 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.057257864074, Press = 1.22640889855369 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 57000 -7591.3429 -7591.3429 -7675.5216 -7675.5216 325.78027 325.78027 24184.564 24184.564 325.17228 325.17228 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 Loop time of 11.8082 on 1 procs for 1000 steps with 2000 atoms Performance: 7.317 ns/day, 3.280 hours/ns, 84.687 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.619 | 11.619 | 11.619 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050381 | 0.050381 | 0.050381 | 0.0 | 0.43 Output | 4.077e-05 | 4.077e-05 | 4.077e-05 | 0.0 | 0.00 Modify | 0.12293 | 0.12293 | 0.12293 | 0.0 | 1.04 Other | | 0.01548 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6070 ave 6070 max 6070 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465738 ave 465738 max 465738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465738 Ave neighs/atom = 232.869 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.110627507566, Press = 1.05205632592028 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 58000 -7597.658 -7597.658 -7680.0683 -7680.0683 318.93661 318.93661 24192.859 24192.859 -1070.0299 -1070.0299 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 Loop time of 11.574 on 1 procs for 1000 steps with 2000 atoms Performance: 7.465 ns/day, 3.215 hours/ns, 86.401 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.39 | 11.39 | 11.39 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049235 | 0.049235 | 0.049235 | 0.0 | 0.43 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.1194 | 0.1194 | 0.1194 | 0.0 | 1.03 Other | | 0.01533 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6051 ave 6051 max 6051 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465782 ave 465782 max 465782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465782 Ave neighs/atom = 232.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.132185333059, Press = 1.23937961176808 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 59000 -7595.399 -7595.399 -7676.7813 -7676.7813 314.958 314.958 24201.728 24201.728 -1114.8527 -1114.8527 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 Loop time of 11.3905 on 1 procs for 1000 steps with 2000 atoms Performance: 7.585 ns/day, 3.164 hours/ns, 87.793 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.209 | 11.209 | 11.209 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048298 | 0.048298 | 0.048298 | 0.0 | 0.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.11823 | 0.11823 | 0.11823 | 0.0 | 1.04 Other | | 0.01513 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6037 ave 6037 max 6037 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464494 ave 464494 max 464494 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464494 Ave neighs/atom = 232.247 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.131407616735, Press = 2.55870766761274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 60000 -7598.057 -7598.057 -7678.8615 -7678.8615 312.7215 312.7215 24216.557 24216.557 -2521.9596 -2521.9596 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 Loop time of 12.2273 on 1 procs for 1000 steps with 2000 atoms Performance: 7.066 ns/day, 3.396 hours/ns, 81.784 timesteps/s 99.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 12.035 | 12.035 | 12.035 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050902 | 0.050902 | 0.050902 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12577 | 0.12577 | 0.12577 | 0.0 | 1.03 Other | | 0.01601 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6008 ave 6008 max 6008 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464390 ave 464390 max 464390 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464390 Ave neighs/atom = 232.195 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.150693142929, Press = 3.28065095989477 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 61000 -7594.3592 -7594.3592 -7675.5954 -7675.5954 314.3925 314.3925 24183.852 24183.852 173.17504 173.17504 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 Loop time of 11.6762 on 1 procs for 1000 steps with 2000 atoms Performance: 7.400 ns/day, 3.243 hours/ns, 85.644 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.49 | 11.49 | 11.49 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050535 | 0.050535 | 0.050535 | 0.0 | 0.43 Output | 5.8889e-05 | 5.8889e-05 | 5.8889e-05 | 0.0 | 0.00 Modify | 0.12059 | 0.12059 | 0.12059 | 0.0 | 1.03 Other | | 0.01546 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6065 ave 6065 max 6065 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465832 ave 465832 max 465832 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465832 Ave neighs/atom = 232.916 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.138103650583, Press = 2.18052631411886 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 62000 -7599.2374 -7599.2374 -7679.5889 -7679.5889 310.96882 310.96882 24154.189 24154.189 1479.1844 1479.1844 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 Loop time of 11.9594 on 1 procs for 1000 steps with 2000 atoms Performance: 7.224 ns/day, 3.322 hours/ns, 83.616 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.769 | 11.769 | 11.769 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050665 | 0.050665 | 0.050665 | 0.0 | 0.42 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.12337 | 0.12337 | 0.12337 | 0.0 | 1.03 Other | | 0.01588 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6105 ave 6105 max 6105 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468234 ave 468234 max 468234 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468234 Ave neighs/atom = 234.117 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.153131983689, Press = 1.36667945109038 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 63000 -7594.8751 -7594.8751 -7674.5537 -7674.5537 308.36443 308.36443 24172.859 24172.859 1056.8411 1056.8411 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 Loop time of 11.4378 on 1 procs for 1000 steps with 2000 atoms Performance: 7.554 ns/day, 3.177 hours/ns, 87.429 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.254 | 11.254 | 11.254 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049133 | 0.049133 | 0.049133 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.11963 | 0.11963 | 0.11963 | 0.0 | 1.05 Other | | 0.01517 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6076 ave 6076 max 6076 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466004 ave 466004 max 466004 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466004 Ave neighs/atom = 233.002 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.166914590635, Press = 0.876254243013944 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 64000 -7597.0585 -7597.0585 -7676.2669 -7676.2669 306.54492 306.54492 24183.578 24183.578 -19.335457 -19.335457 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 Loop time of 11.7796 on 1 procs for 1000 steps with 2000 atoms Performance: 7.335 ns/day, 3.272 hours/ns, 84.893 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.59 | 11.59 | 11.59 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051255 | 0.051255 | 0.051255 | 0.0 | 0.44 Output | 5.0068e-05 | 5.0068e-05 | 5.0068e-05 | 0.0 | 0.00 Modify | 0.12274 | 0.12274 | 0.12274 | 0.0 | 1.04 Other | | 0.01568 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466596 ave 466596 max 466596 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466596 Ave neighs/atom = 233.298 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.168949352706, Press = 0.898784918096259 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 65000 -7598.3021 -7598.3021 -7679.4037 -7679.4037 313.87143 313.87143 24194.124 24194.124 -1070.9725 -1070.9725 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 Loop time of 11.698 on 1 procs for 1000 steps with 2000 atoms Performance: 7.386 ns/day, 3.249 hours/ns, 85.484 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.512 | 11.512 | 11.512 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049522 | 0.049522 | 0.049522 | 0.0 | 0.42 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12072 | 0.12072 | 0.12072 | 0.0 | 1.03 Other | | 0.01545 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465970 ave 465970 max 465970 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465970 Ave neighs/atom = 232.985 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.181824961307, Press = 1.09213364054513 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 66000 -7593.9542 -7593.9542 -7677.2855 -7677.2855 322.50052 322.50052 24240.589 24240.589 -3734.8251 -3734.8251 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 Loop time of 11.9638 on 1 procs for 1000 steps with 2000 atoms Performance: 7.222 ns/day, 3.323 hours/ns, 83.586 timesteps/s 99.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.775 | 11.775 | 11.775 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050535 | 0.050535 | 0.050535 | 0.0 | 0.42 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.12244 | 0.12244 | 0.12244 | 0.0 | 1.02 Other | | 0.01589 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462662 ave 462662 max 462662 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462662 Ave neighs/atom = 231.331 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.181431420993, Press = 2.52734134748684 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 67000 -7596.4515 -7596.4515 -7677.9488 -7677.9488 315.40299 315.40299 24214.361 24214.361 -2145.0504 -2145.0504 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 Loop time of 11.5034 on 1 procs for 1000 steps with 2000 atoms Performance: 7.511 ns/day, 3.195 hours/ns, 86.931 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.321 | 11.321 | 11.321 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048794 | 0.048794 | 0.048794 | 0.0 | 0.42 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.11857 | 0.11857 | 0.11857 | 0.0 | 1.03 Other | | 0.01537 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6045 ave 6045 max 6045 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463782 ave 463782 max 463782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463782 Ave neighs/atom = 231.891 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.198183444948, Press = 2.27855606938906 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 68000 -7597.347 -7597.347 -7677.6785 -7677.6785 310.89105 310.89105 24172.151 24172.151 766.43925 766.43925 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 Loop time of 11.6037 on 1 procs for 1000 steps with 2000 atoms Performance: 7.446 ns/day, 3.223 hours/ns, 86.179 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.42 | 11.42 | 11.42 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049334 | 0.049334 | 0.049334 | 0.0 | 0.43 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.11934 | 0.11934 | 0.11934 | 0.0 | 1.03 Other | | 0.01537 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465836 ave 465836 max 465836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465836 Ave neighs/atom = 232.918 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.20902456794, Press = 1.62552548141551 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 69000 -7594.1905 -7594.1905 -7674.839 -7674.839 312.1177 312.1177 24172.237 24172.237 1320.5114 1320.5114 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 Loop time of 11.7509 on 1 procs for 1000 steps with 2000 atoms Performance: 7.353 ns/day, 3.264 hours/ns, 85.100 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.564 | 11.564 | 11.564 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050292 | 0.050292 | 0.050292 | 0.0 | 0.43 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.12076 | 0.12076 | 0.12076 | 0.0 | 1.03 Other | | 0.01548 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6108 ave 6108 max 6108 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465280 ave 465280 max 465280 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465280 Ave neighs/atom = 232.64 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.18407787826, Press = 1.23999778552667 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 70000 -7600.3774 -7600.3774 -7679.5037 -7679.5037 306.22691 306.22691 24152.248 24152.248 1710.7467 1710.7467 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 Loop time of 11.723 on 1 procs for 1000 steps with 2000 atoms Performance: 7.370 ns/day, 3.256 hours/ns, 85.302 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.537 | 11.537 | 11.537 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049711 | 0.049711 | 0.049711 | 0.0 | 0.42 Output | 3.3855e-05 | 3.3855e-05 | 3.3855e-05 | 0.0 | 0.00 Modify | 0.12076 | 0.12076 | 0.12076 | 0.0 | 1.03 Other | | 0.01572 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6043 ave 6043 max 6043 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 467502 ave 467502 max 467502 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 467502 Ave neighs/atom = 233.751 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.176689194476, Press = 0.274722371947737 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 71000 -7594.9754 -7594.9754 -7676.7669 -7676.7669 316.54167 316.54167 24164.694 24164.694 1428.1545 1428.1545 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 Loop time of 11.6866 on 1 procs for 1000 steps with 2000 atoms Performance: 7.393 ns/day, 3.246 hours/ns, 85.568 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.501 | 11.501 | 11.501 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05006 | 0.05006 | 0.05006 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12001 | 0.12001 | 0.12001 | 0.0 | 1.03 Other | | 0.01551 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6067 ave 6067 max 6067 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466528 ave 466528 max 466528 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466528 Ave neighs/atom = 233.264 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.203407105808, Press = -0.795374396106813 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 72000 -7598.0165 -7598.0165 -7677.1921 -7677.1921 306.41762 306.41762 24219.55 24219.55 -2472.896 -2472.896 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 Loop time of 11.5639 on 1 procs for 1000 steps with 2000 atoms Performance: 7.472 ns/day, 3.212 hours/ns, 86.476 timesteps/s 99.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.38 | 11.38 | 11.38 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.048905 | 0.048905 | 0.048905 | 0.0 | 0.42 Output | 6.5088e-05 | 6.5088e-05 | 6.5088e-05 | 0.0 | 0.00 Modify | 0.11913 | 0.11913 | 0.11913 | 0.0 | 1.03 Other | | 0.01533 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6027 ave 6027 max 6027 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463512 ave 463512 max 463512 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463512 Ave neighs/atom = 231.756 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.231730470584, Press = 1.07271507074766 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 73000 -7593.2444 -7593.2444 -7674.4265 -7674.4265 314.18311 314.18311 24225.105 24225.105 -2284.4365 -2284.4365 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 Loop time of 11.8911 on 1 procs for 1000 steps with 2000 atoms Performance: 7.266 ns/day, 3.303 hours/ns, 84.096 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.7 | 11.7 | 11.7 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050621 | 0.050621 | 0.050621 | 0.0 | 0.43 Output | 3.7909e-05 | 3.7909e-05 | 3.7909e-05 | 0.0 | 0.00 Modify | 0.12457 | 0.12457 | 0.12457 | 0.0 | 1.05 Other | | 0.01591 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6081 ave 6081 max 6081 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 462702 ave 462702 max 462702 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 462702 Ave neighs/atom = 231.351 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.266821355849, Press = 1.71481781072206 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 74000 -7597.7519 -7597.7519 -7679.1025 -7679.1025 314.83499 314.83499 24204.204 24204.204 -1740.7619 -1740.7619 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 Loop time of 11.8685 on 1 procs for 1000 steps with 2000 atoms Performance: 7.280 ns/day, 3.297 hours/ns, 84.256 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.681 | 11.681 | 11.681 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05023 | 0.05023 | 0.05023 | 0.0 | 0.42 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.12136 | 0.12136 | 0.12136 | 0.0 | 1.02 Other | | 0.01581 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6024 ave 6024 max 6024 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464784 ave 464784 max 464784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464784 Ave neighs/atom = 232.392 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.27309995005, Press = 2.27666526655941 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 75000 -7594.4516 -7594.4516 -7675.1416 -7675.1416 312.27847 312.27847 24183.324 24183.324 399.68864 399.68864 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 Loop time of 12.0142 on 1 procs for 1000 steps with 2000 atoms Performance: 7.192 ns/day, 3.337 hours/ns, 83.235 timesteps/s 99.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.824 | 11.824 | 11.824 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05099 | 0.05099 | 0.05099 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12331 | 0.12331 | 0.12331 | 0.0 | 1.03 Other | | 0.01601 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6101 ave 6101 max 6101 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 464866 ave 464866 max 464866 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 464866 Ave neighs/atom = 232.433 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.268735606086, Press = 2.4000651208901 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 76000 -7592.2302 -7592.2302 -7675.5459 -7675.5459 322.44006 322.44006 24154.613 24154.613 2366.6695 2366.6695 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 Loop time of 12.0066 on 1 procs for 1000 steps with 2000 atoms Performance: 7.196 ns/day, 3.335 hours/ns, 83.287 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.816 | 11.816 | 11.816 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.051398 | 0.051398 | 0.051398 | 0.0 | 0.43 Output | 6.0081e-05 | 6.0081e-05 | 6.0081e-05 | 0.0 | 0.00 Modify | 0.12303 | 0.12303 | 0.12303 | 0.0 | 1.02 Other | | 0.01604 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6107 ave 6107 max 6107 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466738 ave 466738 max 466738 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466738 Ave neighs/atom = 233.369 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.278363574816, Press = 1.25342874400334 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 77000 -7597.1333 -7597.1333 -7678.105 -7678.105 313.36905 313.36905 24138.341 24138.341 2942.4215 2942.4215 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 Loop time of 11.5651 on 1 procs for 1000 steps with 2000 atoms Performance: 7.471 ns/day, 3.213 hours/ns, 86.467 timesteps/s 99.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.379 | 11.379 | 11.379 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.049686 | 0.049686 | 0.049686 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12078 | 0.12078 | 0.12078 | 0.0 | 1.04 Other | | 0.01547 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6102 ave 6102 max 6102 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 468306 ave 468306 max 468306 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 468306 Ave neighs/atom = 234.153 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.27954209322, Press = 0.897449950285422 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 78000 -7592.3682 -7592.3682 -7674.5358 -7674.5358 317.997 317.997 24179.914 24179.914 712.20045 712.20045 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 Loop time of 11.7732 on 1 procs for 1000 steps with 2000 atoms Performance: 7.339 ns/day, 3.270 hours/ns, 84.939 timesteps/s 99.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.586 | 11.586 | 11.586 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050105 | 0.050105 | 0.050105 | 0.0 | 0.43 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.12152 | 0.12152 | 0.12152 | 0.0 | 1.03 Other | | 0.01573 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6040 ave 6040 max 6040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465434 ave 465434 max 465434 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465434 Ave neighs/atom = 232.717 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.297489773824, Press = 0.876515913910581 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 79000 -7597.6359 -7597.6359 -7677.9269 -7677.9269 310.73477 310.73477 24189.011 24189.011 -488.50539 -488.50539 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 Loop time of 11.7702 on 1 procs for 1000 steps with 2000 atoms Performance: 7.341 ns/day, 3.269 hours/ns, 84.961 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.583 | 11.583 | 11.583 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.05088 | 0.05088 | 0.05088 | 0.0 | 0.43 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.12071 | 0.12071 | 0.12071 | 0.0 | 1.03 Other | | 0.0155 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6124 ave 6124 max 6124 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465694 ave 465694 max 465694 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465694 Ave neighs/atom = 232.847 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.295364666323, Press = 0.897862635595135 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 80000 -7594.9747 -7594.9747 -7679.092 -7679.092 325.54257 325.54257 24197.372 24197.372 -1178.06 -1178.06 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 Loop time of 12.0365 on 1 procs for 1000 steps with 2000 atoms Performance: 7.178 ns/day, 3.343 hours/ns, 83.080 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.847 | 11.847 | 11.847 | 0.0 | 98.42 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050502 | 0.050502 | 0.050502 | 0.0 | 0.42 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.12353 | 0.12353 | 0.12353 | 0.0 | 1.03 Other | | 0.01591 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6044 ave 6044 max 6044 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465412 ave 465412 max 465412 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465412 Ave neighs/atom = 232.706 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.246323063256, Press = 1.00456214996882 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 81000 -7599.0716 -7599.0716 -7679.137 -7679.137 309.86158 309.86158 24230.703 24230.703 -3509.5378 -3509.5378 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 Loop time of 11.9774 on 1 procs for 1000 steps with 2000 atoms Performance: 7.214 ns/day, 3.327 hours/ns, 83.490 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.789 | 11.789 | 11.789 | 0.0 | 98.43 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050258 | 0.050258 | 0.050258 | 0.0 | 0.42 Output | 2.8133e-05 | 2.8133e-05 | 2.8133e-05 | 0.0 | 0.00 Modify | 0.12195 | 0.12195 | 0.12195 | 0.0 | 1.02 Other | | 0.01581 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 5982 ave 5982 max 5982 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463490 ave 463490 max 463490 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463490 Ave neighs/atom = 231.745 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.235641792741, Press = 2.04281579815769 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 82000 -7595.8221 -7595.8221 -7678.7301 -7678.7301 320.86261 320.86261 24222.927 24222.927 -2735.2832 -2735.2832 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 Loop time of 11.7067 on 1 procs for 1000 steps with 2000 atoms Performance: 7.380 ns/day, 3.252 hours/ns, 85.421 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.52 | 11.52 | 11.52 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050169 | 0.050169 | 0.050169 | 0.0 | 0.43 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.12131 | 0.12131 | 0.12131 | 0.0 | 1.04 Other | | 0.01557 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6053 ave 6053 max 6053 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 463336 ave 463336 max 463336 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 463336 Ave neighs/atom = 231.668 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.185328959648, Press = 2.01702448335733 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 83000 -7598.8053 -7598.8053 -7680.002 -7680.002 314.23973 314.23973 24181.289 24181.289 -279.77604 -279.77604 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 Loop time of 11.5671 on 1 procs for 1000 steps with 2000 atoms Performance: 7.469 ns/day, 3.213 hours/ns, 86.452 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.383 | 11.383 | 11.383 | 0.0 | 98.41 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04942 | 0.04942 | 0.04942 | 0.0 | 0.43 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.11935 | 0.11935 | 0.11935 | 0.0 | 1.03 Other | | 0.01527 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6035 ave 6035 max 6035 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465868 ave 465868 max 465868 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465868 Ave neighs/atom = 232.934 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.173498239541, Press = 1.28182722687518 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 84000 -7597.2878 -7597.2878 -7677.095 -7677.095 308.8622 308.8622 24171.849 24171.849 791.58268 791.58268 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 Loop time of 11.7127 on 1 procs for 1000 steps with 2000 atoms Performance: 7.377 ns/day, 3.254 hours/ns, 85.377 timesteps/s 99.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.524 | 11.524 | 11.524 | 0.0 | 98.39 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.04995 | 0.04995 | 0.04995 | 0.0 | 0.43 Output | 3.8147e-05 | 3.8147e-05 | 3.8147e-05 | 0.0 | 0.00 Modify | 0.12314 | 0.12314 | 0.12314 | 0.0 | 1.05 Other | | 0.01544 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6054 ave 6054 max 6054 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 466016 ave 466016 max 466016 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 466016 Ave neighs/atom = 233.008 Neighbor list builds = 0 Dangerous builds = 0 if "${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 = ${P}" flag: Temp = 313.143601426055, Press = 1.1739146593001 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 5.424 | 5.424 | 5.424 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 85000 -7595.3846 -7595.3846 -7676.4768 -7676.4768 313.83536 313.83536 24163.528 24163.528 1755.9247 1755.9247 86000 -7597.1171 -7597.1171 -7678.1374 -7678.1374 313.55661 313.55661 24147.23 24147.23 2262.1071 2262.1071 Loop time of 11.8048 on 1 procs for 1000 steps with 2000 atoms Performance: 7.319 ns/day, 3.279 hours/ns, 84.712 timesteps/s 99.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 11.616 | 11.616 | 11.616 | 0.0 | 98.40 Neigh | 0 | 0 | 0 | 0.0 | 0.00 Comm | 0.050991 | 0.050991 | 0.050991 | 0.0 | 0.43 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.1219 | 0.1219 | 0.1219 | 0.0 | 1.03 Other | | 0.01595 | | | 0.14 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 6136 ave 6136 max 6136 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 465392 ave 465392 max 465392 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 465392 Ave neighs/atom = 232.696 Neighbor list builds = 0 Dangerous builds = 0 if "${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 24182.9726801167 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0