# 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 ${neigh_skin} bin neighbor 2 bin # create a supercell with cubic lattice (fcc, bcc, sc, or diamond) # using 10*10*10 conventional (orthogonal) unit cells variable latticeconst_converted equal 5.334010653197765*${_u_distance} variable latticeconst_converted equal 5.334010653197765*1 lattice bcc ${latticeconst_converted} lattice bcc 5.33401065319777 Lattice spacing in x,y,z = 5.33401 5.33401 5.33401 region simbox block 0 10 0 10 0 10 units lattice create_box 1 simbox Created orthogonal box = (0 0 0) to (53.3401 53.3401 53.3401) 1 by 1 by 1 MPI processor grid create_atoms 1 box Created 2000 atoms create_atoms CPU = 0.000622034 secs variable mass_converted equal 39.0983*${_u_mass} variable mass_converted equal 39.0983*1 kim_interactions K #=== BEGIN kim_interactions ================================== pair_style kim Morse_Shifted_GirifalcoWeizer_1959LowCutoff_K__MO_749732139672_004 pair_coeff * * K #=== END kim_interactions ==================================== mass 1 ${mass_converted} mass 1 39.0983 # initial volume variable v equal vol # assign formula variable V0 equal ${v} # evaluate initial value variable V0 equal 151761.509005975 variable V0_metal equal ${V0}/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(${_u_distance}*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(1*${_u_distance}*${_u_distance}) variable V0_metal equal 151761.509005975/(1*1*${_u_distance}) variable V0_metal equal 151761.509005975/(1*1*1) variable V0_metal_times1000 equal ${V0_metal}*1000 variable V0_metal_times1000 equal 151761.509005975*1000 print "Initial system volume: ${V0_metal} Angstroms^3" Initial system volume: 151761.509005975 Angstroms^3 # set the time step to 0.001 picoseconds variable timestep_converted equal 0.001*${_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 = 19.0102 ghost atom cutoff = 19.0102 binsize = 9.5051, bins = 6 6 6 1 neighbor lists, perpetual/occasional/extra = 1 0 0 (1) pair kim, perpetual attributes: full, newton off, cut 19.0102 pair build: full/bin/atomonly stencil: full/bin/3d bin: standard Per MPI rank memory allocation (min/avg/max) = 5.896 | 5.896 | 5.896 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 0 -1589.4868 -1589.4868 -1670.4019 -1670.4019 313.15 313.15 151761.51 151761.51 569.49125 569.49125 1000 -1486.7941 -1486.7941 -1572.6222 -1572.6222 332.16383 332.16383 162251.83 162251.83 9.4457638 9.4457638 Loop time of 34.7995 on 1 procs for 1000 steps with 2000 atoms Performance: 2.483 ns/day, 9.667 hours/ns, 28.736 timesteps/s 71.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.92 | 33.92 | 33.92 | 0.0 | 97.47 Neigh | 0.56479 | 0.56479 | 0.56479 | 0.0 | 1.62 Comm | 0.083107 | 0.083107 | 0.083107 | 0.0 | 0.24 Output | 4.7922e-05 | 4.7922e-05 | 4.7922e-05 | 0.0 | 0.00 Modify | 0.21416 | 0.21416 | 0.21416 | 0.0 | 0.62 Other | | 0.01702 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7702 ave 7702 max 7702 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: 693896 ave 693896 max 693896 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693896 Ave neighs/atom = 346.948 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 1000 -1486.7941 -1486.7941 -1572.6222 -1572.6222 332.16383 332.16383 162251.83 162251.83 9.4457638 9.4457638 2000 -1503.0212 -1503.0212 -1581.7911 -1581.7911 304.84773 304.84773 160958.74 160958.74 49.694664 49.694664 Loop time of 33.9603 on 1 procs for 1000 steps with 2000 atoms Performance: 2.544 ns/day, 9.433 hours/ns, 29.446 timesteps/s 73.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.312 | 33.312 | 33.312 | 0.0 | 98.09 Neigh | 0.40286 | 0.40286 | 0.40286 | 0.0 | 1.19 Comm | 0.085428 | 0.085428 | 0.085428 | 0.0 | 0.25 Output | 5.1975e-05 | 5.1975e-05 | 5.1975e-05 | 0.0 | 0.00 Modify | 0.14275 | 0.14275 | 0.14275 | 0.0 | 0.42 Other | | 0.01695 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7739 ave 7739 max 7739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698348 ave 698348 max 698348 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698348 Ave neighs/atom = 349.174 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 2000 -1503.0212 -1503.0212 -1581.7911 -1581.7911 304.84773 304.84773 160958.74 160958.74 49.694664 49.694664 3000 -1500.1528 -1500.1528 -1580.2907 -1580.2907 310.14166 310.14166 161709.97 161709.97 -31.053491 -31.053491 Loop time of 38.8238 on 1 procs for 1000 steps with 2000 atoms Performance: 2.225 ns/day, 10.784 hours/ns, 25.757 timesteps/s 64.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.93 | 37.93 | 37.93 | 0.0 | 97.70 Neigh | 0.56295 | 0.56295 | 0.56295 | 0.0 | 1.45 Comm | 0.10311 | 0.10311 | 0.10311 | 0.0 | 0.27 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.211 | 0.211 | 0.211 | 0.0 | 0.54 Other | | 0.01702 | | | 0.04 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7774 ave 7774 max 7774 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695040 ave 695040 max 695040 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695040 Ave neighs/atom = 347.52 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 3000 -1500.1528 -1500.1528 -1580.2907 -1580.2907 310.14166 310.14166 161709.97 161709.97 -31.053491 -31.053491 4000 -1504.0089 -1504.0089 -1581.4892 -1581.4892 299.85685 299.85685 161399.64 161399.64 -25.997803 -25.997803 Loop time of 33.1947 on 1 procs for 1000 steps with 2000 atoms Performance: 2.603 ns/day, 9.221 hours/ns, 30.125 timesteps/s 75.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.532 | 32.532 | 32.532 | 0.0 | 98.00 Neigh | 0.38757 | 0.38757 | 0.38757 | 0.0 | 1.17 Comm | 0.067412 | 0.067412 | 0.067412 | 0.0 | 0.20 Output | 5.5075e-05 | 5.5075e-05 | 5.5075e-05 | 0.0 | 0.00 Modify | 0.19102 | 0.19102 | 0.19102 | 0.0 | 0.58 Other | | 0.01676 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7674 ave 7674 max 7674 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694466 ave 694466 max 694466 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694466 Ave neighs/atom = 347.233 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 0, Press = 0 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 4000 -1504.0089 -1504.0089 -1581.4892 -1581.4892 299.85685 299.85685 161399.64 161399.64 -25.997803 -25.997803 5000 -1495.3991 -1495.3991 -1578.4056 -1578.4056 321.24363 321.24363 162408.98 162408.98 -96.790095 -96.790095 Loop time of 32.5539 on 1 procs for 1000 steps with 2000 atoms Performance: 2.654 ns/day, 9.043 hours/ns, 30.718 timesteps/s 78.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.892 | 31.892 | 31.892 | 0.0 | 97.97 Neigh | 0.41036 | 0.41036 | 0.41036 | 0.0 | 1.26 Comm | 0.10344 | 0.10344 | 0.10344 | 0.0 | 0.32 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.13157 | 0.13157 | 0.13157 | 0.0 | 0.40 Other | | 0.01687 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7718 ave 7718 max 7718 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692492 ave 692492 max 692492 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692492 Ave neighs/atom = 346.246 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 316.805251541819, Press = -75.3000941973104 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 5000 -1495.3991 -1495.3991 -1578.4056 -1578.4056 321.24363 321.24363 162408.98 162408.98 -96.790095 -96.790095 6000 -1500.274 -1500.274 -1580.7144 -1580.7144 311.31264 311.31264 161368.22 161368.22 2.9861716 2.9861716 Loop time of 33.8568 on 1 procs for 1000 steps with 2000 atoms Performance: 2.552 ns/day, 9.405 hours/ns, 29.536 timesteps/s 74.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.176 | 33.176 | 33.176 | 0.0 | 97.99 Neigh | 0.39412 | 0.39412 | 0.39412 | 0.0 | 1.16 Comm | 0.11825 | 0.11825 | 0.11825 | 0.0 | 0.35 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.15095 | 0.15095 | 0.15095 | 0.0 | 0.45 Other | | 0.01722 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7795 ave 7795 max 7795 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696742 ave 696742 max 696742 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696742 Ave neighs/atom = 348.371 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.676791470122, Press = -3.83607512089052 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 6000 -1500.274 -1500.274 -1580.7144 -1580.7144 311.31264 311.31264 161368.22 161368.22 2.9861716 2.9861716 7000 -1499.1557 -1499.1557 -1580.0224 -1580.0224 312.96274 312.96274 161812.73 161812.73 -47.221339 -47.221339 Loop time of 32.2123 on 1 procs for 1000 steps with 2000 atoms Performance: 2.682 ns/day, 8.948 hours/ns, 31.044 timesteps/s 78.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.53 | 31.53 | 31.53 | 0.0 | 97.88 Neigh | 0.38299 | 0.38299 | 0.38299 | 0.0 | 1.19 Comm | 0.06886 | 0.06886 | 0.06886 | 0.0 | 0.21 Output | 7.1049e-05 | 7.1049e-05 | 7.1049e-05 | 0.0 | 0.00 Modify | 0.21057 | 0.21057 | 0.21057 | 0.0 | 0.65 Other | | 0.02017 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693506 ave 693506 max 693506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693506 Ave neighs/atom = 346.753 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.198115670991, Press = -4.11490099084716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 7000 -1499.1557 -1499.1557 -1580.0224 -1580.0224 312.96274 312.96274 161812.73 161812.73 -47.221339 -47.221339 8000 -1501.4566 -1501.4566 -1583.1913 -1583.1913 316.32199 316.32199 161040.81 161040.81 34.787096 34.787096 Loop time of 29.3104 on 1 procs for 1000 steps with 2000 atoms Performance: 2.948 ns/day, 8.142 hours/ns, 34.118 timesteps/s 84.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.772 | 28.772 | 28.772 | 0.0 | 98.16 Neigh | 0.31899 | 0.31899 | 0.31899 | 0.0 | 1.09 Comm | 0.069532 | 0.069532 | 0.069532 | 0.0 | 0.24 Output | 4.0054e-05 | 4.0054e-05 | 4.0054e-05 | 0.0 | 0.00 Modify | 0.13341 | 0.13341 | 0.13341 | 0.0 | 0.46 Other | | 0.01641 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7739 ave 7739 max 7739 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695542 ave 695542 max 695542 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695542 Ave neighs/atom = 347.771 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.481896141619, Press = -2.81767018472041 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 8000 -1501.4566 -1501.4566 -1583.1913 -1583.1913 316.32199 316.32199 161040.81 161040.81 34.787096 34.787096 9000 -1503.2702 -1503.2702 -1582.4747 -1582.4747 306.52948 306.52948 160461.39 160461.39 111.67651 111.67651 Loop time of 32.7756 on 1 procs for 1000 steps with 2000 atoms Performance: 2.636 ns/day, 9.104 hours/ns, 30.510 timesteps/s 79.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.138 | 32.138 | 32.138 | 0.0 | 98.06 Neigh | 0.3676 | 0.3676 | 0.3676 | 0.0 | 1.12 Comm | 0.082851 | 0.082851 | 0.082851 | 0.0 | 0.25 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.16929 | 0.16929 | 0.16929 | 0.0 | 0.52 Other | | 0.01742 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7780 ave 7780 max 7780 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699186 ave 699186 max 699186 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699186 Ave neighs/atom = 349.593 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238638237991, Press = -1.76413785594533 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 9000 -1503.2702 -1503.2702 -1582.4747 -1582.4747 306.52948 306.52948 160461.39 160461.39 111.67651 111.67651 10000 -1498.8336 -1498.8336 -1578.1629 -1578.1629 307.01262 307.01262 161914.21 161914.21 -50.51793 -50.51793 Loop time of 34.292 on 1 procs for 1000 steps with 2000 atoms Performance: 2.520 ns/day, 9.526 hours/ns, 29.161 timesteps/s 76.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 33.586 | 33.586 | 33.586 | 0.0 | 97.94 Neigh | 0.3627 | 0.3627 | 0.3627 | 0.0 | 1.06 Comm | 0.096953 | 0.096953 | 0.096953 | 0.0 | 0.28 Output | 5.8174e-05 | 5.8174e-05 | 5.8174e-05 | 0.0 | 0.00 Modify | 0.20864 | 0.20864 | 0.20864 | 0.0 | 0.61 Other | | 0.03771 | | | 0.11 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7626 ave 7626 max 7626 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692822 ave 692822 max 692822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692822 Ave neighs/atom = 346.411 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.210208647829, Press = -3.92470232169425 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 10000 -1498.8336 -1498.8336 -1578.1629 -1578.1629 307.01262 307.01262 161914.21 161914.21 -50.51793 -50.51793 11000 -1501.7169 -1501.7169 -1580.6446 -1580.6446 305.45816 305.45816 162279.05 162279.05 -124.64052 -124.64052 Loop time of 30.0821 on 1 procs for 1000 steps with 2000 atoms Performance: 2.872 ns/day, 8.356 hours/ns, 33.242 timesteps/s 82.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 29.503 | 29.503 | 29.503 | 0.0 | 98.07 Neigh | 0.35632 | 0.35632 | 0.35632 | 0.0 | 1.18 Comm | 0.081453 | 0.081453 | 0.081453 | 0.0 | 0.27 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12466 | 0.12466 | 0.12466 | 0.0 | 0.41 Other | | 0.01667 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7695 ave 7695 max 7695 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691980 ave 691980 max 691980 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691980 Ave neighs/atom = 345.99 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.368502307933, Press = -3.06555621312377 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 11000 -1501.7169 -1501.7169 -1580.6446 -1580.6446 305.45816 305.45816 162279.05 162279.05 -124.64052 -124.64052 12000 -1496.8298 -1496.8298 -1578.3402 -1578.3402 315.45371 315.45371 162269.31 162269.31 -78.441619 -78.441619 Loop time of 32.3065 on 1 procs for 1000 steps with 2000 atoms Performance: 2.674 ns/day, 8.974 hours/ns, 30.954 timesteps/s 78.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 31.702 | 31.702 | 31.702 | 0.0 | 98.13 Neigh | 0.35148 | 0.35148 | 0.35148 | 0.0 | 1.09 Comm | 0.09936 | 0.09936 | 0.09936 | 0.0 | 0.31 Output | 2.7895e-05 | 2.7895e-05 | 2.7895e-05 | 0.0 | 0.00 Modify | 0.1373 | 0.1373 | 0.1373 | 0.0 | 0.42 Other | | 0.01675 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694936 ave 694936 max 694936 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694936 Ave neighs/atom = 347.468 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.339908525561, Press = 0.583104663653914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 12000 -1496.8298 -1496.8298 -1578.3402 -1578.3402 315.45371 315.45371 162269.31 162269.31 -78.441619 -78.441619 13000 -1500.0674 -1500.0674 -1581.2201 -1581.2201 314.06959 314.06959 160649.46 160649.46 112.00756 112.00756 Loop time of 35.6147 on 1 procs for 1000 steps with 2000 atoms Performance: 2.426 ns/day, 9.893 hours/ns, 28.078 timesteps/s 76.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.86 | 34.86 | 34.86 | 0.0 | 97.88 Neigh | 0.46909 | 0.46909 | 0.46909 | 0.0 | 1.32 Comm | 0.072311 | 0.072311 | 0.072311 | 0.0 | 0.20 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.18274 | 0.18274 | 0.18274 | 0.0 | 0.51 Other | | 0.03088 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7752 ave 7752 max 7752 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 699164 ave 699164 max 699164 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 699164 Ave neighs/atom = 349.582 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.3627406075, Press = -0.992315828983466 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 13000 -1500.0674 -1500.0674 -1581.2201 -1581.2201 314.06959 314.06959 160649.46 160649.46 112.00756 112.00756 14000 -1500.8465 -1500.8465 -1580.3031 -1580.3031 307.50519 307.50519 161088.56 161088.56 35.927552 35.927552 Loop time of 33.0877 on 1 procs for 1000 steps with 2000 atoms Performance: 2.611 ns/day, 9.191 hours/ns, 30.223 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.416 | 32.416 | 32.416 | 0.0 | 97.97 Neigh | 0.419 | 0.419 | 0.419 | 0.0 | 1.27 Comm | 0.081969 | 0.081969 | 0.081969 | 0.0 | 0.25 Output | 2.9087e-05 | 2.9087e-05 | 2.9087e-05 | 0.0 | 0.00 Modify | 0.15377 | 0.15377 | 0.15377 | 0.0 | 0.46 Other | | 0.0174 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7836 ave 7836 max 7836 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696810 ave 696810 max 696810 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696810 Ave neighs/atom = 348.405 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.339138299162, Press = -1.92695574644716 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 14000 -1500.8465 -1500.8465 -1580.3031 -1580.3031 307.50519 307.50519 161088.56 161088.56 35.927552 35.927552 15000 -1496.5079 -1496.5079 -1578.5977 -1578.5977 317.69599 317.69599 162290.43 162290.43 -85.89277 -85.89277 Loop time of 33.4806 on 1 procs for 1000 steps with 2000 atoms Performance: 2.581 ns/day, 9.300 hours/ns, 29.868 timesteps/s 75.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.744 | 32.744 | 32.744 | 0.0 | 97.80 Neigh | 0.41748 | 0.41748 | 0.41748 | 0.0 | 1.25 Comm | 0.081422 | 0.081422 | 0.081422 | 0.0 | 0.24 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.19442 | 0.19442 | 0.19442 | 0.0 | 0.58 Other | | 0.04319 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7703 ave 7703 max 7703 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693572 ave 693572 max 693572 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693572 Ave neighs/atom = 346.786 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.466367629785, Press = -0.866916896129119 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 15000 -1496.5079 -1496.5079 -1578.5977 -1578.5977 317.69599 317.69599 162290.43 162290.43 -85.89277 -85.89277 16000 -1502.3157 -1502.3157 -1582.015 -1582.015 308.4444 308.4444 161263.85 161263.85 2.8254439 2.8254439 Loop time of 35.6451 on 1 procs for 1000 steps with 2000 atoms Performance: 2.424 ns/day, 9.901 hours/ns, 28.054 timesteps/s 74.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.768 | 34.768 | 34.768 | 0.0 | 97.54 Neigh | 0.50291 | 0.50291 | 0.50291 | 0.0 | 1.41 Comm | 0.12578 | 0.12578 | 0.12578 | 0.0 | 0.35 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.20167 | 0.20167 | 0.20167 | 0.0 | 0.57 Other | | 0.04696 | | | 0.13 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7803 ave 7803 max 7803 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697784 ave 697784 max 697784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697784 Ave neighs/atom = 348.892 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.515952900253, Press = -0.291595458008035 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 16000 -1502.3157 -1502.3157 -1582.015 -1582.015 308.4444 308.4444 161263.85 161263.85 2.8254439 2.8254439 17000 -1497.7024 -1497.7024 -1579.9654 -1579.9654 318.36635 318.36635 161576.2 161576.2 -0.74504972 -0.74504972 Loop time of 33.0234 on 1 procs for 1000 steps with 2000 atoms Performance: 2.616 ns/day, 9.173 hours/ns, 30.282 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.097 | 32.097 | 32.097 | 0.0 | 97.20 Neigh | 0.62531 | 0.62531 | 0.62531 | 0.0 | 1.89 Comm | 0.088578 | 0.088578 | 0.088578 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.17287 | 0.17287 | 0.17287 | 0.0 | 0.52 Other | | 0.03939 | | | 0.12 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7689 ave 7689 max 7689 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695144 ave 695144 max 695144 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695144 Ave neighs/atom = 347.572 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.394744759906, Press = -0.864065717606705 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 17000 -1497.7024 -1497.7024 -1579.9654 -1579.9654 318.36635 318.36635 161576.2 161576.2 -0.74504972 -0.74504972 18000 -1502.0959 -1502.0959 -1582.4834 -1582.4834 311.10785 311.10785 160839.32 160839.32 58.266732 58.266732 Loop time of 28.1796 on 1 procs for 1000 steps with 2000 atoms Performance: 3.066 ns/day, 7.828 hours/ns, 35.487 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.539 | 27.539 | 27.539 | 0.0 | 97.73 Neigh | 0.39932 | 0.39932 | 0.39932 | 0.0 | 1.42 Comm | 0.072261 | 0.072261 | 0.072261 | 0.0 | 0.26 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.15117 | 0.15117 | 0.15117 | 0.0 | 0.54 Other | | 0.01826 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7784 ave 7784 max 7784 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696704 ave 696704 max 696704 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696704 Ave neighs/atom = 348.352 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.426966869486, Press = -1.05141791547823 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 18000 -1502.0959 -1502.0959 -1582.4834 -1582.4834 311.10785 311.10785 160839.32 160839.32 58.266732 58.266732 19000 -1498.5045 -1498.5045 -1580.739 -1580.739 318.2557 318.2557 161564.93 161564.93 -12.340808 -12.340808 Loop time of 29.0748 on 1 procs for 1000 steps with 2000 atoms Performance: 2.972 ns/day, 8.076 hours/ns, 34.394 timesteps/s 92.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 28.445 | 28.445 | 28.445 | 0.0 | 97.83 Neigh | 0.40305 | 0.40305 | 0.40305 | 0.0 | 1.39 Comm | 0.073831 | 0.073831 | 0.073831 | 0.0 | 0.25 Output | 3.9816e-05 | 3.9816e-05 | 3.9816e-05 | 0.0 | 0.00 Modify | 0.13454 | 0.13454 | 0.13454 | 0.0 | 0.46 Other | | 0.01857 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694068 ave 694068 max 694068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694068 Ave neighs/atom = 347.034 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.487916872436, Press = -1.30396256437274 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 19000 -1498.5045 -1498.5045 -1580.739 -1580.739 318.2557 318.2557 161564.93 161564.93 -12.340808 -12.340808 20000 -1499.2607 -1499.2607 -1579.0235 -1579.0235 308.69033 308.69033 161400.44 161400.44 12.323803 12.323803 Loop time of 28.2502 on 1 procs for 1000 steps with 2000 atoms Performance: 3.058 ns/day, 7.847 hours/ns, 35.398 timesteps/s 95.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 27.674 | 27.674 | 27.674 | 0.0 | 97.96 Neigh | 0.34076 | 0.34076 | 0.34076 | 0.0 | 1.21 Comm | 0.074714 | 0.074714 | 0.074714 | 0.0 | 0.26 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13998 | 0.13998 | 0.13998 | 0.0 | 0.50 Other | | 0.02094 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7782 ave 7782 max 7782 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695068 ave 695068 max 695068 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695068 Ave neighs/atom = 347.534 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.342746779709, Press = -0.682023172713602 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 20000 -1499.2607 -1499.2607 -1579.0235 -1579.0235 308.69033 308.69033 161400.44 161400.44 12.323803 12.323803 21000 -1497.1767 -1497.1767 -1580.8403 -1580.8403 323.78687 323.78687 161485.88 161485.88 5.5685893 5.5685893 Loop time of 33.6689 on 1 procs for 1000 steps with 2000 atoms Performance: 2.566 ns/day, 9.352 hours/ns, 29.701 timesteps/s 79.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.939 | 32.939 | 32.939 | 0.0 | 97.83 Neigh | 0.4573 | 0.4573 | 0.4573 | 0.0 | 1.36 Comm | 0.095314 | 0.095314 | 0.095314 | 0.0 | 0.28 Output | 3.6955e-05 | 3.6955e-05 | 3.6955e-05 | 0.0 | 0.00 Modify | 0.15926 | 0.15926 | 0.15926 | 0.0 | 0.47 Other | | 0.01836 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695814 ave 695814 max 695814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695814 Ave neighs/atom = 347.907 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.415793115218, Press = -0.600193583004106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 21000 -1497.1767 -1497.1767 -1580.8403 -1580.8403 323.78687 323.78687 161485.88 161485.88 5.5685893 5.5685893 22000 -1501.0181 -1501.0181 -1580.7499 -1580.7499 308.57021 308.57021 161403.15 161403.15 -1.3793603 -1.3793603 Loop time of 26.8489 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.458 hours/ns, 37.245 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.303 | 26.303 | 26.303 | 0.0 | 97.97 Neigh | 0.32098 | 0.32098 | 0.32098 | 0.0 | 1.20 Comm | 0.072742 | 0.072742 | 0.072742 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13384 | 0.13384 | 0.13384 | 0.0 | 0.50 Other | | 0.01824 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7814 ave 7814 max 7814 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694438 ave 694438 max 694438 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694438 Ave neighs/atom = 347.219 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.474222471009, Press = -0.823544684319316 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 22000 -1501.0181 -1501.0181 -1580.7499 -1580.7499 308.57021 308.57021 161403.15 161403.15 -1.3793603 -1.3793603 23000 -1502.2085 -1502.2085 -1582.5758 -1582.5758 311.02983 311.02983 161270.67 161270.67 0.31374068 0.31374068 Loop time of 26.7547 on 1 procs for 1000 steps with 2000 atoms Performance: 3.229 ns/day, 7.432 hours/ns, 37.377 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.215 | 26.215 | 26.215 | 0.0 | 97.98 Neigh | 0.31464 | 0.31464 | 0.31464 | 0.0 | 1.18 Comm | 0.073041 | 0.073041 | 0.073041 | 0.0 | 0.27 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.50 Other | | 0.0187 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7769 ave 7769 max 7769 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696710 ave 696710 max 696710 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696710 Ave neighs/atom = 348.355 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.321020731842, Press = -0.325644030479348 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 23000 -1502.2085 -1502.2085 -1582.5758 -1582.5758 311.02983 311.02983 161270.67 161270.67 0.31374068 0.31374068 24000 -1498.8405 -1498.8405 -1579.5257 -1579.5257 312.25969 312.25969 161379.13 161379.13 23.605132 23.605132 Loop time of 26.5947 on 1 procs for 1000 steps with 2000 atoms Performance: 3.249 ns/day, 7.387 hours/ns, 37.602 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.014 | 26.014 | 26.014 | 0.0 | 97.82 Neigh | 0.35399 | 0.35399 | 0.35399 | 0.0 | 1.33 Comm | 0.071496 | 0.071496 | 0.071496 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13676 | 0.13676 | 0.13676 | 0.0 | 0.51 Other | | 0.01817 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7667 ave 7667 max 7667 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693930 ave 693930 max 693930 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693930 Ave neighs/atom = 346.965 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.344373515791, Press = -1.08595199914437 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 24000 -1498.8405 -1498.8405 -1579.5257 -1579.5257 312.25969 312.25969 161379.13 161379.13 23.605132 23.605132 25000 -1502.3277 -1502.3277 -1581.6834 -1581.6834 307.11467 307.11467 162006.01 162006.01 -99.70985 -99.70985 Loop time of 26.6503 on 1 procs for 1000 steps with 2000 atoms Performance: 3.242 ns/day, 7.403 hours/ns, 37.523 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.098 | 26.098 | 26.098 | 0.0 | 97.93 Neigh | 0.32814 | 0.32814 | 0.32814 | 0.0 | 1.23 Comm | 0.072412 | 0.072412 | 0.072412 | 0.0 | 0.27 Output | 3.1948e-05 | 3.1948e-05 | 3.1948e-05 | 0.0 | 0.00 Modify | 0.13339 | 0.13339 | 0.13339 | 0.0 | 0.50 Other | | 0.01866 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7709 ave 7709 max 7709 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692088 ave 692088 max 692088 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692088 Ave neighs/atom = 346.044 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.228810830798, Press = -0.969286169554927 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 25000 -1502.3277 -1502.3277 -1581.6834 -1581.6834 307.11467 307.11467 162006.01 162006.01 -99.70985 -99.70985 26000 -1500.6714 -1500.6714 -1581.5406 -1581.5406 312.97208 312.97208 162212.47 162212.47 -123.69505 -123.69505 Loop time of 26.6968 on 1 procs for 1000 steps with 2000 atoms Performance: 3.236 ns/day, 7.416 hours/ns, 37.458 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.143 | 26.143 | 26.143 | 0.0 | 97.93 Neigh | 0.32946 | 0.32946 | 0.32946 | 0.0 | 1.23 Comm | 0.072843 | 0.072843 | 0.072843 | 0.0 | 0.27 Output | 3.0994e-05 | 3.0994e-05 | 3.0994e-05 | 0.0 | 0.00 Modify | 0.13275 | 0.13275 | 0.13275 | 0.0 | 0.50 Other | | 0.01825 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7647 ave 7647 max 7647 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693294 ave 693294 max 693294 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693294 Ave neighs/atom = 346.647 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.238086939121, Press = -0.662573630735924 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 26000 -1500.6714 -1500.6714 -1581.5406 -1581.5406 312.97208 312.97208 162212.47 162212.47 -123.69505 -123.69505 27000 -1499.607 -1499.607 -1581.5468 -1581.5468 317.11567 317.11567 161458.76 161458.76 -5.8559281 -5.8559281 Loop time of 26.9508 on 1 procs for 1000 steps with 2000 atoms Performance: 3.206 ns/day, 7.486 hours/ns, 37.105 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.399 | 26.399 | 26.399 | 0.0 | 97.95 Neigh | 0.32644 | 0.32644 | 0.32644 | 0.0 | 1.21 Comm | 0.074116 | 0.074116 | 0.074116 | 0.0 | 0.28 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13277 | 0.13277 | 0.13277 | 0.0 | 0.49 Other | | 0.01853 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7743 ave 7743 max 7743 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697592 ave 697592 max 697592 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697592 Ave neighs/atom = 348.796 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.146228044999, Press = -0.20421022457014 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 27000 -1499.607 -1499.607 -1581.5468 -1581.5468 317.11567 317.11567 161458.76 161458.76 -5.8559281 -5.8559281 28000 -1504.8238 -1504.8238 -1583.214 -1583.214 303.37821 303.37821 160428.64 160428.64 104.32547 104.32547 Loop time of 26.9685 on 1 procs for 1000 steps with 2000 atoms Performance: 3.204 ns/day, 7.491 hours/ns, 37.080 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.377 | 26.377 | 26.377 | 0.0 | 97.81 Neigh | 0.36421 | 0.36421 | 0.36421 | 0.0 | 1.35 Comm | 0.074375 | 0.074375 | 0.074375 | 0.0 | 0.28 Output | 4.6015e-05 | 4.6015e-05 | 4.6015e-05 | 0.0 | 0.00 Modify | 0.13429 | 0.13429 | 0.13429 | 0.0 | 0.50 Other | | 0.01828 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7857 ave 7857 max 7857 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696548 ave 696548 max 696548 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696548 Ave neighs/atom = 348.274 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.199506324773, Press = -0.700161750801596 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 28000 -1504.8238 -1504.8238 -1583.214 -1583.214 303.37821 303.37821 160428.64 160428.64 104.32547 104.32547 29000 -1496.8265 -1496.8265 -1579.4468 -1579.4468 319.74937 319.74937 161374.43 161374.43 34.824504 34.824504 Loop time of 26.9249 on 1 procs for 1000 steps with 2000 atoms Performance: 3.209 ns/day, 7.479 hours/ns, 37.140 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.374 | 26.374 | 26.374 | 0.0 | 97.95 Neigh | 0.32581 | 0.32581 | 0.32581 | 0.0 | 1.21 Comm | 0.072435 | 0.072435 | 0.072435 | 0.0 | 0.27 Output | 3.2187e-05 | 3.2187e-05 | 3.2187e-05 | 0.0 | 0.00 Modify | 0.1337 | 0.1337 | 0.1337 | 0.0 | 0.50 Other | | 0.01867 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694384 ave 694384 max 694384 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694384 Ave neighs/atom = 347.192 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.103262935283, Press = -0.571313210163462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 29000 -1496.8265 -1496.8265 -1579.4468 -1579.4468 319.74937 319.74937 161374.43 161374.43 34.824504 34.824504 30000 -1498.3796 -1498.3796 -1580.6435 -1580.6435 318.36972 318.36972 161801.06 161801.06 -42.113305 -42.113305 Loop time of 26.7365 on 1 procs for 1000 steps with 2000 atoms Performance: 3.232 ns/day, 7.427 hours/ns, 37.402 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.184 | 26.184 | 26.184 | 0.0 | 97.93 Neigh | 0.32739 | 0.32739 | 0.32739 | 0.0 | 1.22 Comm | 0.072717 | 0.072717 | 0.072717 | 0.0 | 0.27 Output | 5.3883e-05 | 5.3883e-05 | 5.3883e-05 | 0.0 | 0.00 Modify | 0.13409 | 0.13409 | 0.13409 | 0.0 | 0.50 Other | | 0.01826 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7773 ave 7773 max 7773 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 691250 ave 691250 max 691250 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 691250 Ave neighs/atom = 345.625 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.042432473221, Press = -0.851180113683486 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 30000 -1498.3796 -1498.3796 -1580.6435 -1580.6435 318.36972 318.36972 161801.06 161801.06 -42.113305 -42.113305 31000 -1494.8982 -1494.8982 -1579.1287 -1579.1287 325.9805 325.9805 161953.31 161953.31 -38.455087 -38.455087 Loop time of 26.4275 on 1 procs for 1000 steps with 2000 atoms Performance: 3.269 ns/day, 7.341 hours/ns, 37.839 timesteps/s 100.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.885 | 25.885 | 25.885 | 0.0 | 97.95 Neigh | 0.32193 | 0.32193 | 0.32193 | 0.0 | 1.22 Comm | 0.072016 | 0.072016 | 0.072016 | 0.0 | 0.27 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.13033 | 0.13033 | 0.13033 | 0.0 | 0.49 Other | | 0.01805 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7720 ave 7720 max 7720 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 693822 ave 693822 max 693822 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 693822 Ave neighs/atom = 346.911 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.019968664559, Press = -0.391521294604852 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 31000 -1494.8982 -1494.8982 -1579.1287 -1579.1287 325.9805 325.9805 161953.31 161953.31 -38.455087 -38.455087 32000 -1498.857 -1498.857 -1580.9231 -1580.9231 317.60403 317.60403 161293.63 161293.63 33.817383 33.817383 Loop time of 26.8451 on 1 procs for 1000 steps with 2000 atoms Performance: 3.218 ns/day, 7.457 hours/ns, 37.251 timesteps/s 99.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 26.259 | 26.259 | 26.259 | 0.0 | 97.82 Neigh | 0.36319 | 0.36319 | 0.36319 | 0.0 | 1.35 Comm | 0.071908 | 0.071908 | 0.071908 | 0.0 | 0.27 Output | 3.8862e-05 | 3.8862e-05 | 3.8862e-05 | 0.0 | 0.00 Modify | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.49 Other | | 0.0183 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7807 ave 7807 max 7807 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696656 ave 696656 max 696656 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696656 Ave neighs/atom = 348.328 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.024199568372, Press = 0.203565345105106 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 32000 -1498.857 -1498.857 -1580.9231 -1580.9231 317.60403 317.60403 161293.63 161293.63 33.817383 33.817383 33000 -1504.2474 -1504.2474 -1582.2631 -1582.2631 301.9287 301.9287 160435.13 160435.13 115.75667 115.75667 Loop time of 25.9725 on 1 procs for 1000 steps with 2000 atoms Performance: 3.327 ns/day, 7.215 hours/ns, 38.502 timesteps/s 99.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.399 | 25.399 | 25.399 | 0.0 | 97.79 Neigh | 0.35243 | 0.35243 | 0.35243 | 0.0 | 1.36 Comm | 0.072592 | 0.072592 | 0.072592 | 0.0 | 0.28 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.12973 | 0.12973 | 0.12973 | 0.0 | 0.50 Other | | 0.01845 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7831 ave 7831 max 7831 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 697304 ave 697304 max 697304 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 697304 Ave neighs/atom = 348.652 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.061533067261, Press = -0.583746310583462 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 33000 -1504.2474 -1504.2474 -1582.2631 -1582.2631 301.9287 301.9287 160435.13 160435.13 115.75667 115.75667 34000 -1498.3116 -1498.3116 -1578.0934 -1578.0934 308.76348 308.76348 161249.9 161249.9 43.520614 43.520614 Loop time of 25.9566 on 1 procs for 1000 steps with 2000 atoms Performance: 3.329 ns/day, 7.210 hours/ns, 38.526 timesteps/s 95.2% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 25.368 | 25.368 | 25.368 | 0.0 | 97.73 Neigh | 0.34897 | 0.34897 | 0.34897 | 0.0 | 1.34 Comm | 0.089734 | 0.089734 | 0.089734 | 0.0 | 0.35 Output | 3.6001e-05 | 3.6001e-05 | 3.6001e-05 | 0.0 | 0.00 Modify | 0.13241 | 0.13241 | 0.13241 | 0.0 | 0.51 Other | | 0.01727 | | | 0.07 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7690 ave 7690 max 7690 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 695794 ave 695794 max 695794 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 695794 Ave neighs/atom = 347.897 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.014876828276, Press = -0.587458619942164 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 34000 -1498.3116 -1498.3116 -1578.0934 -1578.0934 308.76348 308.76348 161249.9 161249.9 43.520614 43.520614 35000 -1499.5281 -1499.5281 -1580.8634 -1580.8634 314.7758 314.7758 161499.01 161499.01 -13.248278 -13.248278 Loop time of 36.0927 on 1 procs for 1000 steps with 2000 atoms Performance: 2.394 ns/day, 10.026 hours/ns, 27.706 timesteps/s 72.6% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 35.415 | 35.415 | 35.415 | 0.0 | 98.12 Neigh | 0.36964 | 0.36964 | 0.36964 | 0.0 | 1.02 Comm | 0.090544 | 0.090544 | 0.090544 | 0.0 | 0.25 Output | 3.0041e-05 | 3.0041e-05 | 3.0041e-05 | 0.0 | 0.00 Modify | 0.19925 | 0.19925 | 0.19925 | 0.0 | 0.55 Other | | 0.01803 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7766 ave 7766 max 7766 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694474 ave 694474 max 694474 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694474 Ave neighs/atom = 347.237 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.034955567481, Press = -0.514576763701382 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 35000 -1499.5281 -1499.5281 -1580.8634 -1580.8634 314.7758 314.7758 161499.01 161499.01 -13.248278 -13.248278 36000 -1497.3984 -1497.3984 -1580.4404 -1580.4404 321.3813 321.3813 161429.08 161429.08 14.956718 14.956718 Loop time of 34.7779 on 1 procs for 1000 steps with 2000 atoms Performance: 2.484 ns/day, 9.661 hours/ns, 28.754 timesteps/s 77.0% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 34.029 | 34.029 | 34.029 | 0.0 | 97.85 Neigh | 0.45286 | 0.45286 | 0.45286 | 0.0 | 1.30 Comm | 0.09617 | 0.09617 | 0.09617 | 0.0 | 0.28 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.18183 | 0.18183 | 0.18183 | 0.0 | 0.52 Other | | 0.01792 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7789 ave 7789 max 7789 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696050 ave 696050 max 696050 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696050 Ave neighs/atom = 348.025 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.028782845016, Press = -0.296712594853516 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 36000 -1497.3984 -1497.3984 -1580.4404 -1580.4404 321.3813 321.3813 161429.08 161429.08 14.956718 14.956718 37000 -1497.0819 -1497.0819 -1580.5716 -1580.5716 323.11368 323.11368 160576.08 160576.08 141.42795 141.42795 Loop time of 33.1082 on 1 procs for 1000 steps with 2000 atoms Performance: 2.610 ns/day, 9.197 hours/ns, 30.204 timesteps/s 81.9% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.402 | 32.402 | 32.402 | 0.0 | 97.87 Neigh | 0.42964 | 0.42964 | 0.42964 | 0.0 | 1.30 Comm | 0.099629 | 0.099629 | 0.099629 | 0.0 | 0.30 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.15789 | 0.15789 | 0.15789 | 0.0 | 0.48 Other | | 0.019 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7812 ave 7812 max 7812 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698254 ave 698254 max 698254 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698254 Ave neighs/atom = 349.127 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.04398535749, Press = -0.293378740668914 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 37000 -1497.0819 -1497.0819 -1580.5716 -1580.5716 323.11368 323.11368 160576.08 160576.08 141.42795 141.42795 38000 -1502.0333 -1502.0333 -1584.2655 -1584.2655 318.2475 318.2475 159972 159972 178.98578 178.98578 Loop time of 38.6958 on 1 procs for 1000 steps with 2000 atoms Performance: 2.233 ns/day, 10.749 hours/ns, 25.843 timesteps/s 69.5% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 37.918 | 37.918 | 37.918 | 0.0 | 97.99 Neigh | 0.49785 | 0.49785 | 0.49785 | 0.0 | 1.29 Comm | 0.082627 | 0.082627 | 0.082627 | 0.0 | 0.21 Output | 4.2915e-05 | 4.2915e-05 | 4.2915e-05 | 0.0 | 0.00 Modify | 0.17858 | 0.17858 | 0.17858 | 0.0 | 0.46 Other | | 0.01889 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7833 ave 7833 max 7833 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 698506 ave 698506 max 698506 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 698506 Ave neighs/atom = 349.253 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.037547502452, Press = -0.789886273528665 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 38000 -1502.0333 -1502.0333 -1584.2655 -1584.2655 318.2475 318.2475 159972 159972 178.98578 178.98578 39000 -1496.8047 -1496.8047 -1577.4425 -1577.4425 312.07639 312.07639 161877.27 161877.27 -33.432638 -33.432638 Loop time of 39.9223 on 1 procs for 1000 steps with 2000 atoms Performance: 2.164 ns/day, 11.090 hours/ns, 25.049 timesteps/s 67.7% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 39.09 | 39.09 | 39.09 | 0.0 | 97.92 Neigh | 0.52109 | 0.52109 | 0.52109 | 0.0 | 1.31 Comm | 0.087626 | 0.087626 | 0.087626 | 0.0 | 0.22 Output | 7.8917e-05 | 7.8917e-05 | 7.8917e-05 | 0.0 | 0.00 Modify | 0.20473 | 0.20473 | 0.20473 | 0.0 | 0.51 Other | | 0.01878 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7699 ave 7699 max 7699 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692432 ave 692432 max 692432 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692432 Ave neighs/atom = 346.216 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.042634327275, Press = -0.51787191410788 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 39000 -1496.8047 -1496.8047 -1577.4425 -1577.4425 312.07639 312.07639 161877.27 161877.27 -33.432638 -33.432638 40000 -1497.3444 -1497.3444 -1576.1978 -1576.1978 305.17078 305.17078 161836.51 161836.51 -26.027489 -26.027489 Loop time of 41.0906 on 1 procs for 1000 steps with 2000 atoms Performance: 2.103 ns/day, 11.414 hours/ns, 24.336 timesteps/s 66.3% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 40.18 | 40.18 | 40.18 | 0.0 | 97.78 Neigh | 0.55767 | 0.55767 | 0.55767 | 0.0 | 1.36 Comm | 0.1331 | 0.1331 | 0.1331 | 0.0 | 0.32 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.20131 | 0.20131 | 0.20131 | 0.0 | 0.49 Other | | 0.01883 | | | 0.05 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7759 ave 7759 max 7759 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694206 ave 694206 max 694206 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694206 Ave neighs/atom = 347.103 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.116578470797, Press = -0.421376133230142 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 40000 -1497.3444 -1497.3444 -1576.1978 -1576.1978 305.17078 305.17078 161836.51 161836.51 -26.027489 -26.027489 41000 -1503.2714 -1503.2714 -1583.7314 -1583.7314 311.38832 311.38832 160847.88 160847.88 51.614792 51.614792 Loop time of 39.4626 on 1 procs for 1000 steps with 2000 atoms Performance: 2.189 ns/day, 10.962 hours/ns, 25.340 timesteps/s 68.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 38.626 | 38.626 | 38.626 | 0.0 | 97.88 Neigh | 0.48668 | 0.48668 | 0.48668 | 0.0 | 1.23 Comm | 0.11705 | 0.11705 | 0.11705 | 0.0 | 0.30 Output | 4.1008e-05 | 4.1008e-05 | 4.1008e-05 | 0.0 | 0.00 Modify | 0.2004 | 0.2004 | 0.2004 | 0.0 | 0.51 Other | | 0.03211 | | | 0.08 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7797 ave 7797 max 7797 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 696334 ave 696334 max 696334 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 696334 Ave neighs/atom = 348.167 Neighbor list builds = 10 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.062774224553, Press = -0.304226042834085 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 41000 -1503.2714 -1503.2714 -1583.7314 -1583.7314 311.38832 311.38832 160847.88 160847.88 51.614792 51.614792 42000 -1500.1698 -1500.1698 -1579.6985 -1579.6985 307.78423 307.78423 161688.03 161688.03 -36.571656 -36.571656 Loop time of 33.5705 on 1 procs for 1000 steps with 2000 atoms Performance: 2.574 ns/day, 9.325 hours/ns, 29.788 timesteps/s 80.1% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 32.863 | 32.863 | 32.863 | 0.0 | 97.89 Neigh | 0.4397 | 0.4397 | 0.4397 | 0.0 | 1.31 Comm | 0.078101 | 0.078101 | 0.078101 | 0.0 | 0.23 Output | 4.1962e-05 | 4.1962e-05 | 4.1962e-05 | 0.0 | 0.00 Modify | 0.15859 | 0.15859 | 0.15859 | 0.0 | 0.47 Other | | 0.03117 | | | 0.09 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7726 ave 7726 max 7726 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 692898 ave 692898 max 692898 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 692898 Ave neighs/atom = 346.449 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.021228522785, Press = -0.79867476022862 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 42000 -1500.1698 -1500.1698 -1579.6985 -1579.6985 307.78423 307.78423 161688.03 161688.03 -36.571656 -36.571656 43000 -1500.0849 -1500.0849 -1581.8497 -1581.8497 316.43815 316.43815 162597.89 162597.89 -171.90714 -171.90714 Loop time of 31.5173 on 1 procs for 1000 steps with 2000 atoms Performance: 2.741 ns/day, 8.755 hours/ns, 31.729 timesteps/s 85.8% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.911 | 30.911 | 30.911 | 0.0 | 98.08 Neigh | 0.36878 | 0.36878 | 0.36878 | 0.0 | 1.17 Comm | 0.073302 | 0.073302 | 0.073302 | 0.0 | 0.23 Output | 3.314e-05 | 3.314e-05 | 3.314e-05 | 0.0 | 0.00 Modify | 0.14601 | 0.14601 | 0.14601 | 0.0 | 0.46 Other | | 0.0181 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7649 ave 7649 max 7649 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 689670 ave 689670 max 689670 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 689670 Ave neighs/atom = 344.835 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${T}>${T_low} && ${T}<${T_up} && ${P}>${P_low} && ${P}<${P_up}" then "jump SELF break" print "flag: Temp = ${T}, Press = ${P}" flag: Temp = 313.084485290547, Press = -0.48153325377359 next a jump SELF top variable a loop 2000 run 1000 Per MPI rank memory allocation (min/avg/max) = 6.278 | 6.278 | 6.278 Mbytes Step TotEng v_etotal_metal PotEng v_pe_metal Temp v_T_metal Volume v_V_metal Press v_P_metal 43000 -1500.0849 -1500.0849 -1581.8497 -1581.8497 316.43815 316.43815 162597.89 162597.89 -171.90714 -171.90714 44000 -1505.8006 -1505.8006 -1586.5214 -1586.5214 312.39763 312.39763 161519.37 161519.37 -80.747438 -80.747438 Loop time of 30.9562 on 1 procs for 1000 steps with 2000 atoms Performance: 2.791 ns/day, 8.599 hours/ns, 32.304 timesteps/s 87.4% CPU use with 1 MPI tasks x 1 OpenMP threads MPI task timing breakdown: Section | min time | avg time | max time |%varavg| %total --------------------------------------------------------------- Pair | 30.22 | 30.22 | 30.22 | 0.0 | 97.62 Neigh | 0.48197 | 0.48197 | 0.48197 | 0.0 | 1.56 Comm | 0.073774 | 0.073774 | 0.073774 | 0.0 | 0.24 Output | 3.9101e-05 | 3.9101e-05 | 3.9101e-05 | 0.0 | 0.00 Modify | 0.16214 | 0.16214 | 0.16214 | 0.0 | 0.52 Other | | 0.01827 | | | 0.06 Nlocal: 2000 ave 2000 max 2000 min Histogram: 1 0 0 0 0 0 0 0 0 0 Nghost: 7772 ave 7772 max 7772 min Histogram: 1 0 0 0 0 0 0 0 0 0 Neighs: 0 ave 0 max 0 min Histogram: 1 0 0 0 0 0 0 0 0 0 FullNghs: 694002 ave 694002 max 694002 min Histogram: 1 0 0 0 0 0 0 0 0 0 Total # of neighbors = 694002 Ave neighs/atom = 347.001 Neighbor list builds = 11 Dangerous builds = 0 if "${V_metal}>${V0_metal_times1000}" then "jump SELF unstable" if "${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 161416.192341375 print "LAMMPS calculation completed" LAMMPS calculation completed quit 0